Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395391/Gau-3820299.inp" -scrdir="/scratch/webmo-1704971/395391/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3820300. 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; --------------------------------- H2OCl(-1) chloride water dimer Cs --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 H 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 Variables: B1 2.9 B2 0.992 B3 0.96227 A1 9.97637 A2 101.23174 D1 0. Add virtual bond connecting atoms H3 and Cl1 Dist= 3.65D+00. The following ModRedundant input section has been read: B 1 2 S 500 0.0140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.9 Scan ! ! R2 R(1,3) 1.9307 estimate D2E/DX2 ! ! R3 R(2,3) 0.992 estimate D2E/DX2 ! ! R4 R(2,4) 0.9623 estimate D2E/DX2 ! ! A1 A(3,2,4) 101.2317 estimate D2E/DX2 ! ! A2 A(1,3,2) 164.9167 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 17 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 2.900000 3 1 0 0.171856 0.000000 1.923000 4 1 0 -0.962038 0.000000 2.921082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.900000 0.000000 3 H 1.930664 0.992000 0.000000 4 H 3.075425 0.962269 1.510590 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 549.6033685 5.1959400 5.1472778 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.4185411557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4163685156 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786502591 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.25658 -18.92677 -9.17035 -6.92913 -6.92836 Alpha occ. eigenvalues -- -6.92823 -0.81423 -0.51810 -0.32763 -0.21194 Alpha occ. eigenvalues -- -0.12607 -0.06247 -0.05835 -0.05686 Alpha virt. eigenvalues -- 0.18742 0.21012 0.22754 0.22900 0.27025 Alpha virt. eigenvalues -- 0.30447 0.32728 0.33925 0.39170 0.42541 Alpha virt. eigenvalues -- 0.63014 0.65852 0.66561 0.66612 0.72147 Alpha virt. eigenvalues -- 0.72304 0.72739 0.73681 0.74461 0.88005 Alpha virt. eigenvalues -- 1.12077 1.16162 1.18796 1.19800 1.34097 Alpha virt. eigenvalues -- 1.35741 1.46434 1.54396 1.87321 1.89821 Alpha virt. eigenvalues -- 1.98425 2.20904 2.24696 2.46329 2.49795 Alpha virt. eigenvalues -- 2.50902 2.60354 2.61330 2.61823 2.62519 Alpha virt. eigenvalues -- 2.66910 2.68296 2.78018 2.89493 3.09538 Alpha virt. eigenvalues -- 3.21717 5.12971 5.58023 5.99318 6.97473 Alpha virt. eigenvalues -- 6.98701 7.08341 7.12949 7.33520 9.89078 Alpha virt. eigenvalues -- 26.04024 26.04626 26.29331 50.06097 215.85857 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 17.977314 -0.100371 0.052704 0.015472 2 O -0.100371 8.201760 0.289868 0.268280 3 H 0.052704 0.289868 0.295461 -0.020313 4 H 0.015472 0.268280 -0.020313 0.514185 Mulliken charges: 1 1 Cl -0.945119 2 O -0.659537 3 H 0.382280 4 H 0.222376 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.945119 2 O -0.054881 Electronic spatial extent (au): = 350.4018 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2442 Y= 0.0000 Z= -3.2832 Tot= 3.5110 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3027 YY= -24.9274 ZZ= -37.5791 XY= -0.0000 XZ= -4.2539 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9671 YY= 3.3423 ZZ= -9.3094 XY= -0.0000 XZ= -4.2539 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2701 YYY= 0.0000 ZZZ= -112.5581 XYY= 0.4091 XXY= 0.0000 XXZ= -15.7514 XZZ= -13.4972 YZZ= 0.0000 YYZ= -23.4318 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2495 YYYY= -35.3780 ZZZZ= -562.6816 XXXY= -0.0000 XXXZ= -1.1865 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -40.5831 ZZZY= 0.0000 XXYY= -11.9130 XXZZ= -57.0217 YYZZ= -79.3213 XXYZ= 0.0000 YYXZ= 1.0803 ZZXY= -0.0000 N-N= 4.141636851560D+01 E-N=-1.365558049957D+03 KE= 5.354999192304D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000033324 0.000000000 -0.012067342 2 8 -0.000734457 0.000000000 0.014261369 3 1 0.000239419 -0.000000000 -0.002145117 4 1 0.000461714 -0.000000000 -0.000048910 ------------------------------------------------------------------- Cartesian Forces: Max 0.014261369 RMS 0.005434629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008838854 RMS 0.004115241 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 0.02796 R2 0.00000 0.06497 R3 0.00000 0.00000 0.49123 R4 0.00000 0.00000 0.00000 0.54988 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 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.16000 0.21561 0.31620 0.54988 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.85964607D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00124791 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48021 0.00884 0.00000 0.00000 0.00000 5.48021 R2 3.64843 0.00321 0.00000 -0.00390 -0.00390 3.64452 R3 1.87461 0.00534 0.00000 0.00389 0.00389 1.87850 R4 1.81842 -0.00046 0.00000 -0.00084 -0.00084 1.81758 A1 1.76683 -0.00007 0.00000 -0.00044 -0.00044 1.76639 A2 2.87834 0.00117 0.00000 0.00016 0.00016 2.87850 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001129 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.002757 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.429536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000198 0.000000 0.000591 2 8 0 -0.000290 0.000000 2.900591 3 1 0 0.171800 -0.000000 1.921541 4 1 0 -0.961890 -0.000000 2.921358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.900000 0.000000 3 H 1.928599 0.994060 0.000000 4 H 3.075141 0.961824 1.511585 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.0779949 5.1961871 5.1475618 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.4167613202 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.4145885644 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.000365 0.000000 0.000960 Rot= 1.000000 0.000000 0.000073 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786508384 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000047568 0.000000000 -0.012059826 2 8 0.000000602 -0.000000000 0.012787132 3 1 -0.000040317 0.000000000 -0.000699384 4 1 -0.000007853 0.000000000 -0.000027922 ------------------------------------------------------------------- Cartesian Forces: Max 0.012787132 RMS 0.005078090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008366296 RMS 0.003856263 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= -5.79D-06 DEPred=-4.43D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-03 DXNew= 5.0454D-01 1.6785D-02 Trust test= 1.31D+00 RLast= 5.59D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06448 R2 -0.03571 0.09264 R3 0.07821 -0.02176 0.24601 R4 -0.03632 0.02228 0.02206 0.56185 A1 -0.00151 -0.00055 0.01203 -0.00219 0.15950 A2 -0.01512 0.01594 -0.04108 0.01714 0.00094 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.25608 D1 -0.00000 0.01134 ITU= 1 0 Eigenvalues --- 0.01134 0.15201 0.16667 0.29066 0.56217 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.57071488D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51041 -0.51041 Iteration 1 RMS(Cart)= 0.00074627 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48021 0.00837 0.00000 0.00000 0.00000 5.48021 R2 3.64452 0.00367 -0.00199 -0.00013 -0.00213 3.64240 R3 1.87850 0.00433 0.00199 -0.00010 0.00189 1.88039 R4 1.81758 0.00001 -0.00043 0.00043 -0.00000 1.81758 A1 1.76639 -0.00005 -0.00023 -0.00025 -0.00048 1.76591 A2 2.87850 0.00137 0.00008 0.00072 0.00080 2.87931 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000746 0.001200 YES Predicted change in Energy=-7.445205D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.9 -DE/DX = 0.0084 ! ! R2 R(1,3) 1.9286 -DE/DX = 0.0037 ! ! R3 R(2,3) 0.9941 -DE/DX = 0.0043 ! ! R4 R(2,4) 0.9618 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2064 -DE/DX = -0.0001 ! ! A2 A(1,3,2) 164.926 -DE/DX = 0.0014 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00616430 RMS(Int)= 0.00570971 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00570971 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00570971 Iteration 1 RMS(Cart)= 0.00200826 RMS(Int)= 0.00186164 Iteration 2 RMS(Cart)= 0.00065469 RMS(Int)= 0.00205605 Iteration 3 RMS(Cart)= 0.00021348 RMS(Int)= 0.00219204 Iteration 4 RMS(Cart)= 0.00006961 RMS(Int)= 0.00224242 Iteration 5 RMS(Cart)= 0.00002270 RMS(Int)= 0.00225943 Iteration 6 RMS(Cart)= 0.00000740 RMS(Int)= 0.00226504 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00226687 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00226747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003165 -0.000000 -0.008353 2 8 0 -0.000985 -0.000000 2.905643 3 1 0 0.170182 0.000000 1.918644 4 1 0 -0.962544 0.000000 2.928148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.913999 0.000000 3 H 1.934221 1.001732 0.000000 4 H 3.091219 0.961822 1.517290 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.7553370 5.1461431 5.0985037 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.2348391721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.2326763038 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.005085 -0.000000 -0.007481 Rot= 1.000000 -0.000000 0.000535 0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786784873 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000102283 0.000000000 -0.010927076 2 8 0.001121538 0.000000000 0.006547126 3 1 -0.001136717 -0.000000000 0.004483026 4 1 -0.000087103 -0.000000000 -0.000103076 ------------------------------------------------------------------- Cartesian Forces: Max 0.010927076 RMS 0.003925791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005917108 RMS 0.003016736 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 0.06448 R2 -0.03571 0.09264 R3 0.07821 -0.02176 0.24601 R4 -0.03632 0.02228 0.02206 0.56185 A1 -0.00151 -0.00055 0.01203 -0.00219 0.15950 A2 -0.01512 0.01594 -0.04108 0.01714 0.00094 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.25608 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.15207 0.16676 0.29052 0.56218 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.54852149D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400835 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.50666 0.00592 0.00000 0.00000 0.00000 5.50666 R2 3.65515 0.00498 0.00000 0.01184 0.01184 3.66699 R3 1.89300 0.00034 0.00000 -0.01206 -0.01206 1.88094 R4 1.81758 0.00008 0.00000 0.00015 0.00015 1.81773 A1 1.76591 -0.00019 0.00000 -0.00025 -0.00025 1.76566 A2 2.88342 0.00192 0.00000 0.00029 0.00029 2.88371 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002481 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.008974 0.001800 NO RMS Displacement 0.004008 0.001200 NO Predicted change in Energy=-2.775736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002513 -0.000000 -0.009881 2 8 0 -0.000354 -0.000000 2.904117 3 1 0 0.169654 0.000000 1.923393 4 1 0 -0.961994 0.000000 2.926454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.914000 0.000000 3 H 1.940485 0.995351 0.000000 4 H 3.090685 0.961899 1.512203 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.7902940 5.1456240 5.0979972 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.2482366896 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.2460737762 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001185 0.000000 -0.002479 Rot= 1.000000 0.000000 -0.000195 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786814066 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000046264 0.000000000 -0.010959685 2 8 0.000064464 0.000000000 0.010737119 3 1 -0.000108639 -0.000000000 0.000191069 4 1 -0.000002088 -0.000000000 0.000031497 ------------------------------------------------------------------- Cartesian Forces: Max 0.010959685 RMS 0.004429598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007332705 RMS 0.003377388 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= -2.92D-05 DEPred=-2.78D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 5.0454D-01 5.0706D-02 Trust test= 1.05D+00 RLast= 1.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06816 R2 -0.03845 0.09447 R3 0.07890 -0.02049 0.23057 R4 -0.03640 0.02230 0.02233 0.56184 A1 0.00037 -0.00226 0.01506 -0.00228 0.16000 A2 -0.01323 0.01364 -0.03304 0.01696 0.00060 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25327 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14936 0.17004 0.27764 0.56215 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.85683502D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.04432. Iteration 1 RMS(Cart)= 0.00043982 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 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 5.50666 0.00733 0.00000 0.00000 0.00000 5.50666 R2 3.66699 0.00361 0.00052 -0.00015 0.00037 3.66736 R3 1.88094 0.00337 -0.00053 -0.00000 -0.00054 1.88040 R4 1.81773 0.00000 0.00001 -0.00001 -0.00000 1.81772 A1 1.76566 0.00006 -0.00001 0.00042 0.00041 1.76607 A2 2.88371 0.00129 0.00001 0.00048 0.00050 2.88421 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-1.014298D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.914 -DE/DX = 0.0073 ! ! R2 R(1,3) 1.9405 -DE/DX = 0.0036 ! ! R3 R(2,3) 0.9954 -DE/DX = 0.0034 ! ! R4 R(2,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.165 -DE/DX = 0.0001 ! ! A2 A(1,3,2) 165.2244 -DE/DX = 0.0013 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00615415 RMS(Int)= 0.00571170 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00571170 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571170 Iteration 1 RMS(Cart)= 0.00200645 RMS(Int)= 0.00186367 Iteration 2 RMS(Cart)= 0.00065454 RMS(Int)= 0.00205836 Iteration 3 RMS(Cart)= 0.00021357 RMS(Int)= 0.00219464 Iteration 4 RMS(Cart)= 0.00006969 RMS(Int)= 0.00224517 Iteration 5 RMS(Cart)= 0.00002274 RMS(Int)= 0.00226224 Iteration 6 RMS(Cart)= 0.00000742 RMS(Int)= 0.00226787 Iteration 7 RMS(Cart)= 0.00000242 RMS(Int)= 0.00226971 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00227032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005420 -0.000000 -0.019285 2 8 0 -0.001065 -0.000000 2.908708 3 1 0 0.168111 0.000000 1.921345 4 1 0 -0.962648 0.000000 2.933314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.927999 0.000000 3 H 1.947437 1.001751 0.000000 4 H 3.107249 0.961898 1.517465 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 551.4618174 5.0960710 5.0494093 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.0697030641 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.0675503275 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004940 0.000000 -0.008225 Rot= 1.000000 0.000000 0.000520 -0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787060988 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000091702 0.000000000 -0.009876694 2 8 0.001031780 0.000000000 0.005441264 3 1 -0.001073221 -0.000000000 0.004526134 4 1 -0.000050261 -0.000000000 -0.000090704 ------------------------------------------------------------------- Cartesian Forces: Max 0.009876694 RMS 0.003534094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005188341 RMS 0.002718444 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 0.06816 R2 -0.03845 0.09447 R3 0.07890 -0.02049 0.23057 R4 -0.03640 0.02230 0.02233 0.56184 A1 0.00037 -0.00226 0.01506 -0.00228 0.16000 A2 -0.01323 0.01364 -0.03304 0.01696 0.00060 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25327 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14940 0.17012 0.27755 0.56216 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.88815442D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409380 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53312 0.00519 0.00000 0.00000 0.00000 5.53312 R2 3.68012 0.00467 0.00000 0.01243 0.01243 3.69255 R3 1.89304 -0.00001 0.00000 -0.01272 -0.01271 1.88032 R4 1.81772 0.00005 0.00000 0.00008 0.00008 1.81781 A1 1.76607 -0.00017 0.00000 0.00033 0.00033 1.76640 A2 2.88826 0.00174 0.00000 0.00049 0.00049 2.88875 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 0.001401 0.000300 NO Maximum Displacement 0.009169 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-2.945696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004935 -0.000000 -0.021047 2 8 0 -0.000474 -0.000000 2.906948 3 1 0 0.167448 0.000000 1.926197 4 1 0 -0.962091 0.000000 2.931984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.928000 0.000000 3 H 1.954014 0.995023 0.000000 4 H 3.107335 0.961943 1.512437 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 551.5996757 5.0953865 5.0487488 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 41.0836050513 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 41.0814524873 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.000891 0.000000 -0.002852 Rot= 1.000000 0.000000 -0.000164 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787090640 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000036645 0.000000000 -0.009916780 2 8 -0.000014652 0.000000000 0.009922416 3 1 -0.000040836 -0.000000000 -0.000017397 4 1 0.000018842 -0.000000000 0.000011762 ------------------------------------------------------------------- Cartesian Forces: Max 0.009922416 RMS 0.004049701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006690453 RMS 0.003081288 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= -2.97D-05 DEPred=-2.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 5.0454D-01 5.3369D-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 0.06864 R2 -0.03888 0.09485 R3 0.07947 -0.02095 0.23078 R4 -0.03687 0.02276 0.02133 0.56188 A1 0.00096 -0.00282 0.01625 -0.00236 0.16013 A2 -0.01177 0.01221 -0.02971 0.01711 0.00053 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25183 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14969 0.17281 0.27352 0.56222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26027981D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00232. Iteration 1 RMS(Cart)= 0.00021786 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53312 0.00669 -0.00000 0.00000 0.00000 5.53312 R2 3.69255 0.00321 -0.00003 -0.00009 -0.00012 3.69243 R3 1.88032 0.00319 0.00003 0.00001 0.00004 1.88036 R4 1.81781 -0.00002 -0.00000 -0.00004 -0.00004 1.81777 A1 1.76640 0.00002 -0.00000 0.00013 0.00013 1.76653 A2 2.88875 0.00108 -0.00000 0.00027 0.00027 2.88903 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.386416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.928 -DE/DX = 0.0067 ! ! R2 R(1,3) 1.954 -DE/DX = 0.0032 ! ! R3 R(2,3) 0.995 -DE/DX = 0.0032 ! ! R4 R(2,4) 0.9619 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2072 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.5134 -DE/DX = 0.0011 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614397 RMS(Int)= 0.00571359 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00571359 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571359 Iteration 1 RMS(Cart)= 0.00200445 RMS(Int)= 0.00186551 Iteration 2 RMS(Cart)= 0.00065432 RMS(Int)= 0.00206045 Iteration 3 RMS(Cart)= 0.00021364 RMS(Int)= 0.00219701 Iteration 4 RMS(Cart)= 0.00006976 RMS(Int)= 0.00224767 Iteration 5 RMS(Cart)= 0.00002278 RMS(Int)= 0.00226480 Iteration 6 RMS(Cart)= 0.00000744 RMS(Int)= 0.00227045 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00227231 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00227291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007724 -0.000000 -0.030281 2 8 0 -0.001201 -0.000000 2.911705 3 1 0 0.166043 0.000000 1.924029 4 1 0 -0.962748 0.000000 2.938629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.941999 0.000000 3 H 1.960712 1.001735 0.000000 4 H 3.123499 0.961923 1.517756 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.2330371 5.0466695 5.0009674 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.9062853713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.9041429728 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004711 0.000000 -0.007959 Rot= 1.000000 0.000000 0.000500 -0.000000 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787309961 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000079350 0.000000000 -0.008876581 2 8 0.001001936 0.000000000 0.004411178 3 1 -0.001025533 -0.000000000 0.004562128 4 1 -0.000055753 -0.000000000 -0.000096724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008876581 RMS 0.003177257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004495160 RMS 0.002443599 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 0.06864 R2 -0.03888 0.09485 R3 0.07947 -0.02095 0.23078 R4 -0.03687 0.02276 0.02133 0.56188 A1 0.00096 -0.00282 0.01625 -0.00236 0.16013 A2 -0.01177 0.01221 -0.02971 0.01711 0.00053 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25183 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14973 0.17289 0.27344 0.56223 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.94309747D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409949 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55957 0.00450 0.00000 0.00000 0.00000 5.55957 R2 3.70521 0.00436 0.00000 0.01248 0.01248 3.71769 R3 1.89301 -0.00034 0.00000 -0.01276 -0.01276 1.88025 R4 1.81777 0.00005 0.00000 0.00006 0.00006 1.81783 A1 1.76653 -0.00018 0.00000 0.00040 0.00040 1.76693 A2 2.89302 0.00155 0.00000 0.00047 0.00047 2.89349 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.009185 0.001800 NO RMS Displacement 0.004099 0.001200 NO Predicted change in Energy=-2.973116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007253 -0.000000 -0.032063 2 8 0 -0.000629 -0.000000 2.909926 3 1 0 0.165388 0.000000 1.928890 4 1 0 -0.962194 0.000000 2.937330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.942000 0.000000 3 H 1.967319 0.994984 0.000000 4 H 3.123640 0.961956 1.512744 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.3814057 5.0459769 5.0002994 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.9204270626 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.9182848779 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.000860 0.000000 -0.002882 Rot= 1.000000 0.000000 -0.000158 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787339911 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000026007 0.000000000 -0.008922699 2 8 -0.000025889 0.000000000 0.008929609 3 1 -0.000003710 -0.000000000 -0.000009085 4 1 0.000003592 -0.000000000 0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008929609 RMS 0.003644104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006011829 RMS 0.002769074 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= -2.99D-05 DEPred=-2.97D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 5.0454D-01 5.3583D-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 0.06907 R2 -0.03914 0.09496 R3 0.08001 -0.02114 0.23111 R4 -0.03697 0.02284 0.02115 0.56188 A1 0.00107 -0.00291 0.01646 -0.00237 0.16015 A2 -0.01176 0.01214 -0.02952 0.01715 0.00050 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25174 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14977 0.17335 0.27328 0.56224 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00163. Iteration 1 RMS(Cart)= 0.00003335 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 5.55957 0.00601 -0.00000 0.00000 0.00000 5.55957 R2 3.71769 0.00290 -0.00002 -0.00001 -0.00003 3.71766 R3 1.88025 0.00288 0.00002 0.00000 0.00002 1.88027 R4 1.81783 -0.00000 -0.00000 -0.00001 -0.00001 1.81783 A1 1.76693 0.00000 -0.00000 0.00002 0.00002 1.76695 A2 2.89349 0.00091 -0.00000 0.00004 0.00004 2.89352 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 0.000005 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.340888D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.942 -DE/DX = 0.006 ! ! R2 R(1,3) 1.9673 -DE/DX = 0.0029 ! ! R3 R(2,3) 0.995 -DE/DX = 0.0029 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2374 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.7845 -DE/DX = 0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00613466 RMS(Int)= 0.00571531 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00571531 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571531 Iteration 1 RMS(Cart)= 0.00200263 RMS(Int)= 0.00186719 Iteration 2 RMS(Cart)= 0.00065412 RMS(Int)= 0.00206237 Iteration 3 RMS(Cart)= 0.00021370 RMS(Int)= 0.00219917 Iteration 4 RMS(Cart)= 0.00006982 RMS(Int)= 0.00224996 Iteration 5 RMS(Cart)= 0.00002281 RMS(Int)= 0.00226714 Iteration 6 RMS(Cart)= 0.00000745 RMS(Int)= 0.00227282 Iteration 7 RMS(Cart)= 0.00000244 RMS(Int)= 0.00227468 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009924 -0.000000 -0.041241 2 8 0 -0.001354 -0.000000 2.914737 3 1 0 0.164115 0.000000 1.926800 4 1 0 -0.962867 0.000000 2.943786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.955999 0.000000 3 H 1.974072 1.001698 0.000000 4 H 3.139540 0.961952 1.518009 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.9454320 4.9980208 4.9532489 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.7446293259 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.7424973363 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004482 0.000000 -0.007874 Rot= 1.000000 0.000000 0.000478 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787533003 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000064975 0.000000000 -0.007925400 2 8 0.000967914 0.000000000 0.003426700 3 1 -0.000976391 -0.000000000 0.004600497 4 1 -0.000056498 -0.000000000 -0.000101797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007925400 RMS 0.002852291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004074076 RMS 0.002193444 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 0.06907 R2 -0.03914 0.09496 R3 0.08001 -0.02114 0.23111 R4 -0.03697 0.02284 0.02115 0.56188 A1 0.00107 -0.00291 0.01646 -0.00237 0.16015 A2 -0.01176 0.01214 -0.02952 0.01715 0.00050 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25174 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14980 0.17342 0.27321 0.56225 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.01011893D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415741 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58603 0.00383 0.00000 0.00000 0.00000 5.58603 R2 3.73046 0.00407 0.00000 0.01264 0.01264 3.74309 R3 1.89294 -0.00066 0.00000 -0.01282 -0.01282 1.88011 R4 1.81783 0.00005 0.00000 0.00006 0.00006 1.81789 A1 1.76695 -0.00019 0.00000 0.00037 0.00037 1.76732 A2 2.89746 0.00138 0.00000 0.00020 0.00020 2.89766 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 0.001404 0.000300 NO Maximum Displacement 0.009350 0.001800 NO RMS Displacement 0.004157 0.001200 NO Predicted change in Energy=-3.006525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009366 -0.000000 -0.042998 2 8 0 -0.000802 -0.000000 2.912985 3 1 0 0.163592 0.000000 1.931748 4 1 0 -0.962338 0.000000 2.942347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.956000 0.000000 3 H 1.980759 0.994913 0.000000 4 H 3.139505 0.961984 1.512954 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.0401056 4.9973669 4.9526142 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.7591174381 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.7569856341 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001005 0.000000 -0.002841 Rot= 1.000000 0.000000 -0.000169 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787563291 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000013818 0.000000000 -0.007977686 2 8 -0.000055772 0.000000000 0.007984124 3 1 0.000039059 -0.000000000 -0.000004633 4 1 0.000002895 -0.000000000 -0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.007984124 RMS 0.003258253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005368651 RMS 0.002473225 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= -3.03D-05 DEPred=-3.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 5.0454D-01 5.4024D-02 Trust test= 1.01D+00 RLast= 1.80D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06946 R2 -0.03926 0.09483 R3 0.08058 -0.02117 0.23184 R4 -0.03704 0.02291 0.02100 0.56189 A1 0.00101 -0.00282 0.01629 -0.00238 0.16013 A2 -0.01316 0.01339 -0.03240 0.01722 0.00038 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25280 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14932 0.17213 0.27678 0.56227 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.00011998 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58603 0.00537 -0.00000 0.00000 0.00000 5.58603 R2 3.74309 0.00260 -0.00002 0.00007 0.00005 3.74314 R3 1.88011 0.00258 0.00002 -0.00001 0.00001 1.88013 R4 1.81789 -0.00000 -0.00000 -0.00000 -0.00000 1.81788 A1 1.76732 -0.00000 -0.00000 -0.00002 -0.00002 1.76730 A2 2.89766 0.00074 -0.00000 -0.00020 -0.00020 2.89746 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-6.653393D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.956 -DE/DX = 0.0054 ! ! R2 R(1,3) 1.9808 -DE/DX = 0.0026 ! ! R3 R(2,3) 0.9949 -DE/DX = 0.0026 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.26 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.0234 -DE/DX = 0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612703 RMS(Int)= 0.00571677 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00571676 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571676 Iteration 1 RMS(Cart)= 0.00200117 RMS(Int)= 0.00186862 Iteration 2 RMS(Cart)= 0.00065398 RMS(Int)= 0.00206400 Iteration 3 RMS(Cart)= 0.00021376 RMS(Int)= 0.00220102 Iteration 4 RMS(Cart)= 0.00006988 RMS(Int)= 0.00225191 Iteration 5 RMS(Cart)= 0.00002284 RMS(Int)= 0.00226914 Iteration 6 RMS(Cart)= 0.00000747 RMS(Int)= 0.00227484 Iteration 7 RMS(Cart)= 0.00000244 RMS(Int)= 0.00227670 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011938 -0.000000 -0.052133 2 8 0 -0.001537 -0.000000 2.917835 3 1 0 0.162444 0.000000 1.929719 4 1 0 -0.963027 0.000000 2.948661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.969999 0.000000 3 H 1.987559 1.001630 0.000000 4 H 3.155205 0.961983 1.518198 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.5529746 4.9501421 4.9062679 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.5848159325 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.5826943676 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004287 0.000000 -0.007811 Rot= 1.000000 0.000000 0.000460 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787731503 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000049894 0.000000000 -0.007022181 2 8 0.000933743 0.000000000 0.002490445 3 1 -0.000929132 -0.000000000 0.004637230 4 1 -0.000054504 0.000000000 -0.000105494 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022181 RMS 0.002562047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003800070 RMS 0.001970441 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 0.06946 R2 -0.03926 0.09483 R3 0.08058 -0.02117 0.23184 R4 -0.03704 0.02291 0.02100 0.56189 A1 0.00101 -0.00282 0.01629 -0.00238 0.16013 A2 -0.01316 0.01339 -0.03240 0.01722 0.00038 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25280 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14935 0.17219 0.27671 0.56227 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.08212968D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00426444 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61249 0.00321 0.00000 0.00000 0.00000 5.61249 R2 3.75594 0.00380 0.00000 0.01286 0.01286 3.76880 R3 1.89281 -0.00096 0.00000 -0.01290 -0.01290 1.87991 R4 1.81788 0.00005 0.00000 0.00006 0.00006 1.81794 A1 1.76730 -0.00020 0.00000 0.00032 0.00032 1.76762 A2 2.90134 0.00122 0.00000 -0.00028 -0.00028 2.90106 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002497 0.000450 NO RMS Force 0.001407 0.000300 NO Maximum Displacement 0.009618 0.001800 NO RMS Displacement 0.004265 0.001200 NO Predicted change in Energy=-3.042440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011215 -0.000000 -0.053834 2 8 0 -0.001019 -0.000000 2.916141 3 1 0 0.162161 0.000000 1.934809 4 1 0 -0.962539 0.000000 2.946967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.970000 0.000000 3 H 1.994363 0.994806 0.000000 4 H 3.154838 0.962014 1.513081 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.5503741 4.9495564 4.9056923 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.5997323408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.5976108869 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001280 0.000000 -0.002751 Rot= 1.000000 0.000000 -0.000190 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787762162 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000001754 0.000000000 -0.007080903 2 8 -0.000085245 0.000000000 0.007088346 3 1 0.000078771 -0.000000000 -0.000003297 4 1 0.000004720 -0.000000000 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.007088346 RMS 0.002892481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760151 RMS 0.002193406 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= -3.07D-05 DEPred=-3.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4648D-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 0.06987 R2 -0.03932 0.09455 R3 0.08132 -0.02116 0.23312 R4 -0.03717 0.02302 0.02073 0.56190 A1 0.00084 -0.00261 0.01591 -0.00239 0.16008 A2 -0.01584 0.01584 -0.03798 0.01736 0.00013 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25472 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14814 0.16970 0.28362 0.56230 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.19040307D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00142. Iteration 1 RMS(Cart)= 0.00025014 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 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 5.61249 0.00476 -0.00000 0.00000 0.00000 5.61249 R2 3.76880 0.00232 -0.00002 0.00014 0.00012 3.76892 R3 1.87991 0.00230 0.00002 -0.00001 0.00001 1.87992 R4 1.81794 -0.00000 -0.00000 -0.00000 -0.00000 1.81794 A1 1.76762 -0.00001 -0.00000 -0.00004 -0.00004 1.76758 A2 2.90106 0.00060 0.00000 -0.00041 -0.00040 2.90065 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-2.231769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.97 -DE/DX = 0.0048 ! ! R2 R(1,3) 1.9944 -DE/DX = 0.0023 ! ! R3 R(2,3) 0.9948 -DE/DX = 0.0023 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2772 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.2184 -DE/DX = 0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612171 RMS(Int)= 0.00571788 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00571788 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571788 Iteration 1 RMS(Cart)= 0.00200022 RMS(Int)= 0.00186973 Iteration 2 RMS(Cart)= 0.00065392 RMS(Int)= 0.00206526 Iteration 3 RMS(Cart)= 0.00021383 RMS(Int)= 0.00220244 Iteration 4 RMS(Cart)= 0.00006993 RMS(Int)= 0.00225342 Iteration 5 RMS(Cart)= 0.00002287 RMS(Int)= 0.00227069 Iteration 6 RMS(Cart)= 0.00000748 RMS(Int)= 0.00227639 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227827 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013704 -0.000000 -0.062937 2 8 0 -0.001765 -0.000000 2.921023 3 1 0 0.161122 0.000000 1.932832 4 1 0 -0.963242 0.000000 2.953163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.983999 0.000000 3 H 2.001206 1.001525 0.000000 4 H 3.170376 0.962014 1.518311 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.0206078 4.9030396 4.8600287 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.4268992130 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.4247880490 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004120 -0.000000 -0.007762 Rot= 1.000000 -0.000000 0.000445 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787906861 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000035328 0.000000000 -0.006166298 2 8 0.000904573 0.000000000 0.001605392 3 1 -0.000887790 -0.000000000 0.004669369 4 1 -0.000052111 -0.000000000 -0.000108463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166298 RMS 0.002309864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003538347 RMS 0.001777235 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 0.06987 R2 -0.03932 0.09455 R3 0.08132 -0.02116 0.23312 R4 -0.03717 0.02302 0.02073 0.56190 A1 0.00084 -0.00261 0.01591 -0.00239 0.16008 A2 -0.01584 0.01584 -0.03798 0.01736 0.00013 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25472 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14817 0.16975 0.28355 0.56231 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.15715001D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00443186 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.63894 0.00262 0.00000 0.00000 0.00000 5.63894 R2 3.78173 0.00354 0.00000 0.01313 0.01313 3.79486 R3 1.89261 -0.00125 0.00000 -0.01297 -0.01297 1.87963 R4 1.81794 0.00005 0.00000 0.00006 0.00006 1.81800 A1 1.76758 -0.00020 0.00000 0.00025 0.00025 1.76783 A2 2.90450 0.00107 0.00000 -0.00094 -0.00094 2.90356 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.009966 0.001800 NO RMS Displacement 0.004432 0.001200 NO Predicted change in Energy=-3.079927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012757 -0.000000 -0.064557 2 8 0 -0.001291 -0.000000 2.919410 3 1 0 0.161165 0.000000 1.938106 4 1 0 -0.962813 0.000000 2.951124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.984000 0.000000 3 H 2.008155 0.994660 0.000000 4 H 3.169553 0.962044 1.513119 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.8864431 4.9025440 4.8595315 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.4423091034 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.4401979401 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001657 0.000000 -0.002623 Rot= 1.000000 0.000000 -0.000218 -0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787937910 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009082 0.000000000 -0.006231794 2 8 -0.000109321 0.000000000 0.006244804 3 1 0.000112072 -0.000000000 -0.000007253 4 1 0.000006331 -0.000000000 -0.000005757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006244804 RMS 0.002547181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004186688 RMS 0.001929784 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= -3.10D-05 DEPred=-3.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 5.0454D-01 5.5453D-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 0.07040 R2 -0.03941 0.09424 R3 0.08239 -0.02132 0.23527 R4 -0.03734 0.02317 0.02037 0.56191 A1 0.00061 -0.00234 0.01543 -0.00240 0.16002 A2 -0.01956 0.01926 -0.04576 0.01753 -0.00024 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25721 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14597 0.16683 0.29332 0.56235 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.42192418D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.00035586 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.63894 0.00419 -0.00000 0.00000 0.00000 5.63894 R2 3.79486 0.00204 -0.00001 0.00019 0.00017 3.79504 R3 1.87963 0.00204 0.00001 -0.00002 -0.00000 1.87963 R4 1.81800 -0.00001 -0.00000 -0.00000 -0.00000 1.81800 A1 1.76783 -0.00001 -0.00000 -0.00006 -0.00006 1.76777 A2 2.90356 0.00047 0.00000 -0.00058 -0.00057 2.90299 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000565 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-4.333152D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.984 -DE/DX = 0.0042 ! ! R2 R(1,3) 2.0082 -DE/DX = 0.002 ! ! R3 R(2,3) 0.9947 -DE/DX = 0.002 ! ! R4 R(2,4) 0.962 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2892 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.3617 -DE/DX = 0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00611915 RMS(Int)= 0.00571862 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00571861 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571861 Iteration 1 RMS(Cart)= 0.00199990 RMS(Int)= 0.00187046 Iteration 2 RMS(Cart)= 0.00065399 RMS(Int)= 0.00206608 Iteration 3 RMS(Cart)= 0.00021390 RMS(Int)= 0.00220338 Iteration 4 RMS(Cart)= 0.00006997 RMS(Int)= 0.00225441 Iteration 5 RMS(Cart)= 0.00002289 RMS(Int)= 0.00227170 Iteration 6 RMS(Cart)= 0.00000749 RMS(Int)= 0.00227742 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227929 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015179 -0.000000 -0.073634 2 8 0 -0.002046 -0.000000 2.924316 3 1 0 0.160212 0.000000 1.936170 4 1 0 -0.963527 0.000000 2.957231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.997999 0.000000 3 H 2.015031 1.001379 0.000000 4 H 3.184966 0.962044 1.518339 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.3223136 4.8567127 4.8145300 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.2709085924 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.2688077766 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003985 0.000000 -0.007725 Rot= 1.000000 0.000000 0.000432 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788060460 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000022225 0.000000000 -0.005357151 2 8 0.000882719 0.000000000 0.000772271 3 1 -0.000854960 -0.000000000 0.004695617 4 1 -0.000049984 -0.000000000 -0.000110737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005357151 RMS 0.002099002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288198 RMS 0.001616377 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 0.07040 R2 -0.03941 0.09424 R3 0.08239 -0.02132 0.23527 R4 -0.03734 0.02317 0.02037 0.56191 A1 0.00061 -0.00234 0.01543 -0.00240 0.16002 A2 -0.01956 0.01926 -0.04576 0.01753 -0.00024 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.25721 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14601 0.16686 0.29324 0.56235 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.23176713D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00466464 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66540 0.00206 0.00000 0.00000 0.00000 5.66540 R2 3.80786 0.00329 0.00000 0.01343 0.01343 3.82129 R3 1.89233 -0.00152 0.00000 -0.01305 -0.01305 1.87928 R4 1.81800 0.00005 0.00000 0.00006 0.00006 1.81805 A1 1.76777 -0.00020 0.00000 0.00018 0.00018 1.76795 A2 2.90680 0.00094 0.00000 -0.00171 -0.00171 2.90509 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.010367 0.001800 NO RMS Displacement 0.004666 0.001200 NO Predicted change in Energy=-3.117306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013967 -0.000000 -0.075157 2 8 0 -0.001625 -0.000000 2.922802 3 1 0 0.160643 0.000000 1.941656 4 1 0 -0.963167 0.000000 2.954781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 2.998000 0.000000 3 H 2.022140 0.994474 0.000000 4 H 3.183601 0.962073 1.513066 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.0323518 4.8563215 4.8141237 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.2868536227 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.2847526723 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002102 -0.000000 -0.002467 Rot= 1.000000 -0.000000 -0.000251 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788091895 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017939 0.000000000 -0.005429645 2 8 -0.000126793 0.000000000 0.005452695 3 1 0.000137293 -0.000000000 -0.000016401 4 1 0.000007438 -0.000000000 -0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.005452695 RMS 0.002222021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003647712 RMS 0.001682075 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= -3.14D-05 DEPred=-3.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 5.0454D-01 5.6423D-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 0.07111 R2 -0.03962 0.09400 R3 0.08391 -0.02180 0.23852 R4 -0.03755 0.02335 0.01995 0.56192 A1 0.00035 -0.00204 0.01490 -0.00241 0.15994 A2 -0.02406 0.02341 -0.05514 0.01773 -0.00069 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.26000 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.14260 0.16429 0.30531 0.56241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23763579D-07 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.00043225 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 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 5.66540 0.00365 -0.00000 0.00000 0.00000 5.66540 R2 3.82129 0.00178 -0.00001 0.00023 0.00021 3.82151 R3 1.87928 0.00179 0.00001 -0.00002 -0.00001 1.87928 R4 1.81805 -0.00001 -0.00000 -0.00000 -0.00000 1.81805 A1 1.76795 -0.00001 -0.00000 -0.00007 -0.00007 1.76787 A2 2.90509 0.00035 0.00000 -0.00070 -0.00070 2.90440 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-6.323249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.998 -DE/DX = 0.0036 ! ! R2 R(1,3) 2.0221 -DE/DX = 0.0018 ! ! R3 R(2,3) 0.9945 -DE/DX = 0.0018 ! ! R4 R(2,4) 0.9621 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2958 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.4495 -DE/DX = 0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00611960 RMS(Int)= 0.00571896 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00571896 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571896 Iteration 1 RMS(Cart)= 0.00200026 RMS(Int)= 0.00187078 Iteration 2 RMS(Cart)= 0.00065418 RMS(Int)= 0.00206645 Iteration 3 RMS(Cart)= 0.00021399 RMS(Int)= 0.00220380 Iteration 4 RMS(Cart)= 0.00007001 RMS(Int)= 0.00225486 Iteration 5 RMS(Cart)= 0.00002290 RMS(Int)= 0.00227215 Iteration 6 RMS(Cart)= 0.00000749 RMS(Int)= 0.00227787 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227975 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00228037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016342 -0.000000 -0.084218 2 8 0 -0.002385 -0.000000 2.927723 3 1 0 0.159750 0.000000 1.939747 4 1 0 -0.963888 0.000000 2.960830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.011999 0.000000 3 H 2.029039 1.001192 0.000000 4 H 3.198932 0.962073 1.518280 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.4438720 4.8111528 4.7697635 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.1168449716 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.1147544356 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003885 0.000000 -0.007700 Rot= 1.000000 0.000000 0.000423 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788193621 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000011268 0.000000000 -0.004593825 2 8 0.000869323 0.000000000 -0.000010244 3 1 -0.000832348 -0.000000000 0.004716315 4 1 -0.000048243 0.000000000 -0.000112247 ------------------------------------------------------------------- Cartesian Forces: Max 0.004716315 RMS 0.001932411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049463 RMS 0.001490058 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 0.07111 R2 -0.03962 0.09400 R3 0.08391 -0.02180 0.23852 R4 -0.03755 0.02335 0.01995 0.56192 A1 0.00035 -0.00204 0.01490 -0.00241 0.15994 A2 -0.02406 0.02341 -0.05514 0.01773 -0.00069 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.26000 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.14264 0.16432 0.30523 0.56241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.30215972D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00495522 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.69185 0.00154 0.00000 0.00000 0.00000 5.69185 R2 3.83433 0.00305 0.00000 0.01375 0.01375 3.84808 R3 1.89198 -0.00177 0.00000 -0.01312 -0.01312 1.87886 R4 1.81805 0.00004 0.00000 0.00005 0.00005 1.81811 A1 1.76787 -0.00021 0.00000 0.00009 0.00009 1.76797 A2 2.90820 0.00084 0.00000 -0.00255 -0.00255 2.90565 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002510 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.010794 0.001800 NO RMS Displacement 0.004957 0.001200 NO Predicted change in Energy=-3.152655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014843 -0.000000 -0.085633 2 8 0 -0.002022 -0.000000 2.926320 3 1 0 0.160602 0.000000 1.945459 4 1 0 -0.963604 0.000000 2.957936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.012000 0.000000 3 H 2.036315 0.994251 0.000000 4 H 3.196978 0.962102 1.512927 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.9853057 4.8108724 4.7694539 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 40.1333405352 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 40.1312497164 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002582 0.000000 -0.002293 Rot= 1.000000 0.000000 -0.000287 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788225413 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024349 0.000000000 -0.004673253 2 8 -0.000137142 0.000000000 0.004709072 3 1 0.000153436 -0.000000000 -0.000028988 4 1 0.000008055 -0.000000000 -0.000006831 ------------------------------------------------------------------- Cartesian Forces: Max 0.004709072 RMS 0.001916128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141741 RMS 0.001449547 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= -3.18D-05 DEPred=-3.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7519D-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 0.07203 R2 -0.04001 0.09391 R3 0.08592 -0.02271 0.24293 R4 -0.03777 0.02355 0.01948 0.56193 A1 0.00011 -0.00174 0.01440 -0.00243 0.15987 A2 -0.02902 0.02799 -0.06545 0.01794 -0.00121 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.26289 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.13820 0.16247 0.31894 0.56248 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.50295713D-07 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00047655 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 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 5.69185 0.00314 -0.00000 0.00000 0.00000 5.69185 R2 3.84808 0.00153 -0.00001 0.00025 0.00023 3.84831 R3 1.87886 0.00156 0.00001 -0.00002 -0.00001 1.87886 R4 1.81811 -0.00001 -0.00000 -0.00000 -0.00000 1.81811 A1 1.76797 -0.00001 -0.00000 -0.00008 -0.00008 1.76789 A2 2.90565 0.00026 0.00000 -0.00077 -0.00077 2.90488 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-7.685803D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.012 -DE/DX = 0.0031 ! ! R2 R(1,3) 2.0363 -DE/DX = 0.0015 ! ! R3 R(2,3) 0.9943 -DE/DX = 0.0016 ! ! R4 R(2,4) 0.9621 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.297 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.4814 -DE/DX = 0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612310 RMS(Int)= 0.00571891 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00571891 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571891 Iteration 1 RMS(Cart)= 0.00200132 RMS(Int)= 0.00187070 Iteration 2 RMS(Cart)= 0.00065451 RMS(Int)= 0.00206636 Iteration 3 RMS(Cart)= 0.00021409 RMS(Int)= 0.00220369 Iteration 4 RMS(Cart)= 0.00007004 RMS(Int)= 0.00225474 Iteration 5 RMS(Cart)= 0.00002291 RMS(Int)= 0.00227204 Iteration 6 RMS(Cart)= 0.00000750 RMS(Int)= 0.00227776 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227964 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00228025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017192 0.000000 -0.094685 2 8 0 -0.002784 0.000000 2.931248 3 1 0 0.159738 -0.000000 1.943561 4 1 0 -0.964329 -0.000000 2.963959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.025999 0.000000 3 H 2.043225 1.000969 0.000000 4 H 3.212272 0.962101 1.518137 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.3836110 4.7663436 4.7257140 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.9646809968 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.9626006695 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003824 0.000000 -0.007690 Rot= 1.000000 0.000000 0.000417 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788307572 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002876 -0.000000000 -0.003874830 2 8 0.000864972 -0.000000000 -0.000745215 3 1 -0.000820923 0.000000000 0.004733045 4 1 -0.000046925 -0.000000000 -0.000113000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004733045 RMS 0.001812191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002822295 RMS 0.001399665 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 0.07203 R2 -0.04001 0.09391 R3 0.08592 -0.02271 0.24293 R4 -0.03777 0.02355 0.01948 0.56193 A1 0.00011 -0.00174 0.01440 -0.00243 0.15987 A2 -0.02902 0.02799 -0.06545 0.01794 -0.00121 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.26289 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.13825 0.16249 0.31885 0.56248 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.36495648D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00528421 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.71831 0.00105 0.00000 0.00000 0.00000 5.71831 R2 3.86113 0.00282 0.00000 0.01406 0.01406 3.87519 R3 1.89156 -0.00201 0.00000 -0.01317 -0.01317 1.87839 R4 1.81811 0.00004 0.00000 0.00005 0.00005 1.81816 A1 1.76789 -0.00021 0.00000 0.00001 0.00001 1.76790 A2 2.90868 0.00075 0.00000 -0.00340 -0.00340 2.90529 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.011221 0.001800 NO RMS Displacement 0.005286 0.001200 NO Predicted change in Energy=-3.184248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015404 0.000000 -0.095989 2 8 0 -0.002481 0.000000 2.929958 3 1 0 0.161018 -0.000000 1.949498 4 1 0 -0.964122 0.000000 2.960614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.026000 0.000000 3 H 2.050663 0.993999 0.000000 4 H 3.209718 0.962129 1.512711 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.7551747 4.7661727 4.7255003 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.9817168127 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.9796360529 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003063 -0.000000 -0.002115 Rot= 1.000000 -0.000000 -0.000323 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788339678 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028118 -0.000000000 -0.003960770 2 8 -0.000140159 -0.000000000 0.004009477 3 1 0.000160094 0.000000000 -0.000042302 4 1 0.000008184 0.000000000 -0.000006405 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009477 RMS 0.001628178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666502 RMS 0.001231089 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= -3.21D-05 DEPred=-3.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8685D-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 0.07313 R2 -0.04057 0.09399 R3 0.08838 -0.02405 0.24838 R4 -0.03800 0.02375 0.01901 0.56195 A1 -0.00011 -0.00148 0.01398 -0.00245 0.15979 A2 -0.03413 0.03271 -0.07607 0.01815 -0.00175 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.26574 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.13329 0.16130 0.33347 0.56256 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.58485029D-07 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00048861 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 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 5.71831 0.00267 -0.00000 0.00000 0.00000 5.71831 R2 3.87519 0.00129 -0.00001 0.00025 0.00024 3.87543 R3 1.87839 0.00134 0.00001 -0.00001 -0.00000 1.87838 R4 1.81816 -0.00001 -0.00000 0.00000 0.00000 1.81816 A1 1.76790 -0.00001 -0.00000 -0.00008 -0.00008 1.76783 A2 2.90529 0.00019 0.00000 -0.00079 -0.00079 2.90450 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-8.141253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.026 -DE/DX = 0.0027 ! ! R2 R(1,3) 2.0507 -DE/DX = 0.0013 ! ! R3 R(2,3) 0.994 -DE/DX = 0.0013 ! ! R4 R(2,4) 0.9621 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2933 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.4607 -DE/DX = 0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00612955 RMS(Int)= 0.00571850 Iteration 2 RMS(Cart)= 0.00000743 RMS(Int)= 0.00571850 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571850 Iteration 1 RMS(Cart)= 0.00200304 RMS(Int)= 0.00187023 Iteration 2 RMS(Cart)= 0.00065496 RMS(Int)= 0.00206582 Iteration 3 RMS(Cart)= 0.00021421 RMS(Int)= 0.00220309 Iteration 4 RMS(Cart)= 0.00007006 RMS(Int)= 0.00225411 Iteration 5 RMS(Cart)= 0.00002292 RMS(Int)= 0.00227139 Iteration 6 RMS(Cart)= 0.00000750 RMS(Int)= 0.00227710 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227898 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017749 -0.000000 -0.105043 2 8 0 -0.003240 -0.000000 2.934884 3 1 0 0.160154 0.000000 1.947596 4 1 0 -0.964845 0.000000 2.966645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.039999 0.000000 3 H 2.057573 1.000717 0.000000 4 H 3.225021 0.962130 1.517922 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 554.1515156 4.7222620 4.6823607 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.8143647327 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.8122945520 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003800 -0.000000 -0.007693 Rot= 1.000000 -0.000000 0.000413 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788403435 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002790 0.000000000 -0.003198064 2 8 0.000869736 0.000000000 -0.001436888 3 1 -0.000820895 -0.000000000 0.004748035 4 1 -0.000046050 -0.000000000 -0.000113083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748035 RMS 0.001738805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606918 RMS 0.001345228 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 0.07313 R2 -0.04057 0.09399 R3 0.08838 -0.02405 0.24838 R4 -0.03800 0.02375 0.01901 0.56195 A1 -0.00011 -0.00148 0.01398 -0.00245 0.15979 A2 -0.03413 0.03271 -0.07607 0.01815 -0.00175 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.26574 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.13335 0.16131 0.33337 0.56256 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.41797644D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00562540 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.74477 0.00059 0.00000 0.00000 0.00000 5.74477 R2 3.88825 0.00261 0.00000 0.01434 0.01434 3.90259 R3 1.89108 -0.00224 0.00000 -0.01322 -0.01321 1.87787 R4 1.81816 0.00004 0.00000 0.00005 0.00005 1.81821 A1 1.76783 -0.00021 0.00000 -0.00006 -0.00006 1.76777 A2 2.90832 0.00068 0.00000 -0.00421 -0.00421 2.90411 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.011622 0.001800 NO RMS Displacement 0.005628 0.001200 NO Predicted change in Energy=-3.210941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015686 -0.000000 -0.106238 2 8 0 -0.002998 -0.000000 2.933704 3 1 0 0.161843 0.000000 1.953746 4 1 0 -0.964713 0.000000 2.962870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.039999 0.000000 3 H 2.065163 0.993725 0.000000 4 H 3.221895 0.962157 1.512434 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.3624915 4.7221929 4.6822364 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.8319084672 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.8298377138 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003518 0.000000 -0.001942 Rot= 1.000000 0.000000 -0.000356 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788435798 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000029310 0.000000000 -0.003289775 2 8 -0.000136055 0.000000000 0.003348800 3 1 0.000157515 -0.000000000 -0.000053498 4 1 0.000007851 0.000000000 -0.000005527 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348800 RMS 0.001356595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002219267 RMS 0.001025382 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= -3.24D-05 DEPred=-3.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9851D-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 0.07436 R2 -0.04128 0.09423 R3 0.09115 -0.02573 0.25457 R4 -0.03821 0.02394 0.01856 0.56196 A1 -0.00028 -0.00126 0.01366 -0.00247 0.15973 A2 -0.03911 0.03729 -0.08638 0.01834 -0.00229 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.26842 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.12843 0.16058 0.34813 0.56264 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.48335717D-07 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00118. Iteration 1 RMS(Cart)= 0.00047079 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.74477 0.00222 -0.00000 0.00000 0.00000 5.74477 R2 3.90259 0.00107 -0.00002 0.00024 0.00022 3.90282 R3 1.87787 0.00113 0.00002 -0.00001 0.00001 1.87787 R4 1.81821 -0.00001 -0.00000 0.00000 0.00000 1.81821 A1 1.76777 -0.00001 0.00000 -0.00007 -0.00007 1.76770 A2 2.90411 0.00013 0.00000 -0.00077 -0.00076 2.90335 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 0.000084 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-7.673400D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.04 -DE/DX = 0.0022 ! ! R2 R(1,3) 2.0652 -DE/DX = 0.0011 ! ! R3 R(2,3) 0.9937 -DE/DX = 0.0011 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2855 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.3932 -DE/DX = 0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00613864 RMS(Int)= 0.00571776 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00571775 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571775 Iteration 1 RMS(Cart)= 0.00200536 RMS(Int)= 0.00186941 Iteration 2 RMS(Cart)= 0.00065553 RMS(Int)= 0.00206489 Iteration 3 RMS(Cart)= 0.00021433 RMS(Int)= 0.00220203 Iteration 4 RMS(Cart)= 0.00007008 RMS(Int)= 0.00225299 Iteration 5 RMS(Cart)= 0.00002292 RMS(Int)= 0.00227025 Iteration 6 RMS(Cart)= 0.00000749 RMS(Int)= 0.00227595 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227782 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.018046 -0.000000 -0.115303 2 8 0 -0.003750 -0.000000 2.938619 3 1 0 0.160952 0.000000 1.951826 4 1 0 -0.965430 0.000000 2.968940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.053999 0.000000 3 H 2.072063 1.000443 0.000000 4 H 3.237249 0.962158 1.517648 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.7672865 4.6788799 4.6396784 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.6658260017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.6637659241 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003810 -0.000000 -0.007710 Rot= 1.000000 -0.000000 0.000413 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788482222 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005826 0.000000000 -0.002560967 2 8 0.000883120 0.000000000 -0.002089930 3 1 -0.000831683 -0.000000000 0.004763531 4 1 -0.000045611 -0.000000000 -0.000112634 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763531 RMS 0.001710360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460744 RMS 0.001324957 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 0.07436 R2 -0.04128 0.09423 R3 0.09115 -0.02573 0.25457 R4 -0.03821 0.02394 0.01856 0.56196 A1 -0.00028 -0.00126 0.01366 -0.00247 0.15973 A2 -0.03911 0.03729 -0.08638 0.01834 -0.00229 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.26842 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.12849 0.16059 0.34802 0.56265 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.46068026D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00595193 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77122 0.00015 0.00000 0.00000 -0.00000 5.77122 R2 3.91563 0.00240 0.00000 0.01459 0.01460 3.93023 R3 1.89056 -0.00246 0.00000 -0.01324 -0.01324 1.87732 R4 1.81821 0.00004 0.00000 0.00005 0.00005 1.81827 A1 1.76770 -0.00021 0.00000 -0.00012 -0.00012 1.76758 A2 2.90719 0.00062 0.00000 -0.00494 -0.00494 2.90225 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002534 0.000450 NO RMS Force 0.001429 0.000300 NO Maximum Displacement 0.011981 0.001800 NO RMS Displacement 0.005955 0.001200 NO Predicted change in Energy=-3.232418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015736 -0.000000 -0.116400 2 8 0 -0.003564 -0.000000 2.937539 3 1 0 0.163009 0.000000 1.958166 4 1 0 -0.965363 0.000000 2.964776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.053999 0.000000 3 H 2.079787 0.993437 0.000000 4 H 3.233605 0.962185 1.512113 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.8356277 4.6788996 4.6396323 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.6838292584 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.6817684861 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003921 0.000000 -0.001785 Rot= 1.000000 0.000000 -0.000385 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788514785 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028224 0.000000000 -0.002657542 2 8 -0.000125522 0.000000000 0.002722250 3 1 0.000146638 -0.000000000 -0.000060340 4 1 0.000007108 -0.000000000 -0.000004368 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722250 RMS 0.001099808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797287 RMS 0.000831117 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= -3.26D-05 DEPred=-3.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0944D-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 0.07562 R2 -0.04207 0.09458 R3 0.09402 -0.02760 0.26104 R4 -0.03840 0.02411 0.01815 0.56197 A1 -0.00040 -0.00110 0.01346 -0.00248 0.15968 A2 -0.04369 0.04149 -0.09588 0.01851 -0.00278 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27087 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.12402 0.16014 0.36214 0.56273 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24199177D-07 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00155. Iteration 1 RMS(Cart)= 0.00042765 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.77122 0.00180 0.00000 0.00000 0.00000 5.77122 R2 3.93023 0.00086 -0.00002 0.00022 0.00020 3.93043 R3 1.87732 0.00093 0.00002 -0.00001 0.00001 1.87734 R4 1.81827 -0.00001 -0.00000 0.00000 0.00000 1.81827 A1 1.76758 -0.00001 0.00000 -0.00006 -0.00006 1.76752 A2 2.90225 0.00008 0.00001 -0.00070 -0.00069 2.90156 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-6.485866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.054 -DE/DX = 0.0018 ! ! R2 R(1,3) 2.0798 -DE/DX = 0.0009 ! ! R3 R(2,3) 0.9934 -DE/DX = 0.0009 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2747 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.2869 -DE/DX = 0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00614997 RMS(Int)= 0.00571672 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00571671 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571671 Iteration 1 RMS(Cart)= 0.00200819 RMS(Int)= 0.00186829 Iteration 2 RMS(Cart)= 0.00065620 RMS(Int)= 0.00206362 Iteration 3 RMS(Cart)= 0.00021447 RMS(Int)= 0.00220059 Iteration 4 RMS(Cart)= 0.00007010 RMS(Int)= 0.00225147 Iteration 5 RMS(Cart)= 0.00002291 RMS(Int)= 0.00226869 Iteration 6 RMS(Cart)= 0.00000749 RMS(Int)= 0.00227438 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227625 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.018128 -0.000000 -0.125482 2 8 0 -0.004306 -0.000000 2.942436 3 1 0 0.162066 0.000000 1.956217 4 1 0 -0.966070 0.000000 2.970911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.067999 0.000000 3 H 2.086669 1.000153 0.000000 4 H 3.249045 0.962185 1.517331 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 553.2576327 4.6361663 4.5976392 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.5189842278 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.5169342354 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003848 -0.000000 -0.007738 Rot= 1.000000 -0.000000 0.000414 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788544849 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006558 0.000000000 -0.001960819 2 8 0.000904071 0.000000000 -0.002708627 3 1 -0.000851954 -0.000000000 0.004781255 4 1 -0.000045560 -0.000000000 -0.000111809 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781255 RMS 0.001722393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002671230 RMS 0.001335184 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 0.07562 R2 -0.04207 0.09458 R3 0.09402 -0.02760 0.26104 R4 -0.03840 0.02411 0.01815 0.56197 A1 -0.00040 -0.00110 0.01346 -0.00248 0.15968 A2 -0.04369 0.04149 -0.09588 0.01851 -0.00278 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27087 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.12409 0.16014 0.36201 0.56274 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.49414332D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00624111 RMS(Int)= 0.00001321 Iteration 2 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.79768 -0.00026 0.00000 0.00000 0.00000 5.79768 R2 3.94323 0.00221 0.00000 0.01480 0.01481 3.95804 R3 1.89002 -0.00267 0.00000 -0.01326 -0.01325 1.87677 R4 1.81827 0.00004 0.00000 0.00005 0.00005 1.81832 A1 1.76752 -0.00021 0.00000 -0.00016 -0.00016 1.76735 A2 2.90543 0.00058 0.00000 -0.00556 -0.00555 2.89988 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.012284 0.001800 NO RMS Displacement 0.006244 0.001200 NO Predicted change in Energy=-3.249421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015612 -0.000000 -0.126494 2 8 0 -0.004171 -0.000000 2.941442 3 1 0 0.164436 0.000000 1.962717 4 1 0 -0.966059 0.000000 2.966417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.068000 0.000000 3 H 2.094506 0.993141 0.000000 4 H 3.244962 0.962212 1.511765 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.2074785 4.6362564 4.5976551 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.5373825310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.5353317469 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004255 0.000000 -0.001651 Rot= 1.000000 0.000000 -0.000408 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788577565 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025355 0.000000000 -0.002061315 2 8 -0.000109687 0.000000000 0.002125912 3 1 0.000128998 -0.000000000 -0.000061506 4 1 0.000006045 -0.000000000 -0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125912 RMS 0.000856430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398082 RMS 0.000647144 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= -3.27D-05 DEPred=-3.25D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1903D-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 0.07683 R2 -0.04285 0.09498 R3 0.09679 -0.02948 0.26733 R4 -0.03857 0.02426 0.01781 0.56198 A1 -0.00046 -0.00100 0.01336 -0.00250 0.15965 A2 -0.04769 0.04515 -0.10416 0.01866 -0.00322 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27300 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.12029 0.15987 0.37480 0.56281 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.29063221D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00185. Iteration 1 RMS(Cart)= 0.00036596 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.79768 0.00140 -0.00000 0.00000 0.00000 5.79768 R2 3.95804 0.00066 -0.00003 0.00019 0.00016 3.95821 R3 1.87677 0.00073 0.00002 -0.00001 0.00002 1.87678 R4 1.81832 -0.00001 -0.00000 0.00000 0.00000 1.81832 A1 1.76735 -0.00001 0.00000 -0.00005 -0.00005 1.76731 A2 2.89988 0.00005 0.00001 -0.00061 -0.00060 2.89928 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-4.749442D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.068 -DE/DX = 0.0014 ! ! R2 R(1,3) 2.0945 -DE/DX = 0.0007 ! ! R3 R(2,3) 0.9931 -DE/DX = 0.0007 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2619 -DE/DX = 0.0 ! ! A2 A(1,3,2) 166.1509 -DE/DX = 0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00616279 RMS(Int)= 0.00571519 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00571519 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571519 Iteration 1 RMS(Cart)= 0.00201151 RMS(Int)= 0.00186702 Iteration 2 RMS(Cart)= 0.00065697 RMS(Int)= 0.00206218 Iteration 3 RMS(Cart)= 0.00021462 RMS(Int)= 0.00219896 Iteration 4 RMS(Cart)= 0.00007012 RMS(Int)= 0.00224974 Iteration 5 RMS(Cart)= 0.00002291 RMS(Int)= 0.00226692 Iteration 6 RMS(Cart)= 0.00000748 RMS(Int)= 0.00227259 Iteration 7 RMS(Cart)= 0.00000245 RMS(Int)= 0.00227445 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.018047 -0.000000 -0.135599 2 8 0 -0.004900 -0.000000 2.946315 3 1 0 0.163424 0.000000 1.960731 4 1 0 -0.966753 0.000000 2.972635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.081999 0.000000 3 H 2.101365 0.999854 0.000000 4 H 3.260514 0.962212 1.516987 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 552.6530432 4.5940887 4.5562139 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.3737577514 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.3717178555 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003905 0.000000 -0.007775 Rot= 1.000000 0.000000 0.000417 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788592164 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005493 0.000000000 -0.001395019 2 8 0.000930973 0.000000000 -0.003295904 3 1 -0.000879679 -0.000000000 0.004801677 4 1 -0.000045801 -0.000000000 -0.000110755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801677 RMS 0.001768241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002873954 RMS 0.001370699 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 0.07683 R2 -0.04285 0.09498 R3 0.09679 -0.02948 0.26733 R4 -0.03857 0.02426 0.01781 0.56198 A1 -0.00046 -0.00100 0.01336 -0.00250 0.15965 A2 -0.04769 0.04515 -0.10416 0.01866 -0.00322 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27300 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.12036 0.15987 0.37466 0.56282 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.51954961D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00647679 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.82413 -0.00064 0.00000 0.00000 0.00000 5.82414 R2 3.97100 0.00203 0.00000 0.01497 0.01498 3.98598 R3 1.88945 -0.00287 0.00000 -0.01326 -0.01325 1.87620 R4 1.81832 0.00004 0.00000 0.00005 0.00005 1.81837 A1 1.76731 -0.00020 0.00000 -0.00019 -0.00019 1.76712 A2 2.90320 0.00056 0.00000 -0.00605 -0.00604 2.89716 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002567 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.012523 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-3.262030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015370 -0.000000 -0.136545 2 8 0 -0.004809 -0.000000 2.945389 3 1 0 0.166042 0.000000 1.967358 4 1 0 -0.966785 0.000000 2.967880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.082000 0.000000 3 H 2.109291 0.992842 0.000000 4 H 3.256084 0.962239 1.511404 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 551.5119404 4.5942325 4.5562776 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.3924964014 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.3904556449 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004512 -0.000000 -0.001543 Rot= 1.000000 -0.000000 -0.000425 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788624992 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021323 0.000000000 -0.001498653 2 8 -0.000090184 0.000000000 0.001558039 3 1 0.000106725 -0.000000000 -0.000057575 4 1 0.000004782 -0.000000000 -0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558039 RMS 0.000625618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020002 RMS 0.000472755 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= -3.28D-05 DEPred=-3.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2679D-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 0.07789 R2 -0.04355 0.09537 R3 0.09927 -0.03119 0.27300 R4 -0.03870 0.02437 0.01754 0.56198 A1 -0.00048 -0.00094 0.01336 -0.00251 0.15963 A2 -0.05096 0.04813 -0.11096 0.01878 -0.00358 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27478 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11733 0.15970 0.38557 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.12432500D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00219. Iteration 1 RMS(Cart)= 0.00029189 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.82414 0.00102 -0.00000 0.00000 0.00000 5.82414 R2 3.98598 0.00048 -0.00003 0.00016 0.00012 3.98611 R3 1.87620 0.00054 0.00003 -0.00000 0.00003 1.87623 R4 1.81837 -0.00000 -0.00000 0.00000 0.00000 1.81837 A1 1.76712 -0.00000 0.00000 -0.00003 -0.00003 1.76708 A2 2.89716 0.00002 0.00001 -0.00049 -0.00048 2.89668 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-3.152529D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.082 -DE/DX = 0.001 ! ! R2 R(1,3) 2.1093 -DE/DX = 0.0005 ! ! R3 R(2,3) 0.9928 -DE/DX = 0.0005 ! ! R4 R(2,4) 0.9622 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2483 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.9948 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00617707 RMS(Int)= 0.00571368 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00571368 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571368 Iteration 1 RMS(Cart)= 0.00201504 RMS(Int)= 0.00186552 Iteration 2 RMS(Cart)= 0.00065777 RMS(Int)= 0.00206046 Iteration 3 RMS(Cart)= 0.00021477 RMS(Int)= 0.00219702 Iteration 4 RMS(Cart)= 0.00007013 RMS(Int)= 0.00224769 Iteration 5 RMS(Cart)= 0.00002290 RMS(Int)= 0.00226482 Iteration 6 RMS(Cart)= 0.00000748 RMS(Int)= 0.00227047 Iteration 7 RMS(Cart)= 0.00000244 RMS(Int)= 0.00227233 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017855 -0.000000 -0.145676 2 8 0 -0.005523 -0.000000 2.950235 3 1 0 0.164949 0.000000 1.965329 4 1 0 -0.967464 0.000000 2.974195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.095999 0.000000 3 H 2.116123 0.999551 0.000000 4 H 3.271765 0.962240 1.516631 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 551.9851796 4.5526157 4.5153742 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.2300645764 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.2280348182 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003976 0.000000 -0.007817 Rot= 1.000000 0.000000 0.000421 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788624958 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000003239 0.000000000 -0.000861231 2 8 0.000962110 0.000000000 -0.003854610 3 1 -0.000912629 -0.000000000 0.004825450 4 1 -0.000046241 -0.000000000 -0.000109610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825450 RMS 0.001840684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003069603 RMS 0.001425995 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 0.07789 R2 -0.04355 0.09537 R3 0.09927 -0.03119 0.27300 R4 -0.03870 0.02437 0.01754 0.56198 A1 -0.00048 -0.00094 0.01336 -0.00251 0.15963 A2 -0.05096 0.04813 -0.11096 0.01878 -0.00358 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27478 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11741 0.15970 0.38540 0.56290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54140145D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00665170 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.85059 -0.00101 0.00000 0.00000 0.00000 5.85059 R2 3.99889 0.00186 0.00000 0.01510 0.01510 4.01400 R3 1.88888 -0.00307 0.00000 -0.01326 -0.01325 1.87563 R4 1.81837 0.00004 0.00000 0.00005 0.00005 1.81842 A1 1.76709 -0.00020 0.00000 -0.00020 -0.00020 1.76688 A2 2.90064 0.00054 0.00000 -0.00640 -0.00640 2.89424 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 0.001457 0.000300 NO Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.006655 0.001200 NO Predicted change in Energy=-3.272756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015065 -0.000000 -0.146573 2 8 0 -0.005466 -0.000000 2.949358 3 1 0 0.167746 0.000000 1.972049 4 1 0 -0.967527 0.000000 2.969248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.096000 0.000000 3 H 2.124116 0.992541 0.000000 4 H 3.267083 0.962266 1.511043 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.7812524 4.5527949 4.5154697 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.2490889615 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.2470583034 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004689 0.000000 -0.001466 Rot= 1.000000 0.000000 -0.000436 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788657882 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016780 0.000000000 -0.000967384 2 8 -0.000068754 0.000000000 0.001017551 3 1 0.000082052 -0.000000000 -0.000049542 4 1 0.000003483 0.000000000 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017551 RMS 0.000406761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661723 RMS 0.000307451 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= -3.29D-05 DEPred=-3.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3259D-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 0.07875 R2 -0.04412 0.09568 R3 0.10130 -0.03262 0.27772 R4 -0.03878 0.02444 0.01735 0.56199 A1 -0.00045 -0.00094 0.01344 -0.00252 0.15962 A2 -0.05344 0.05039 -0.11613 0.01886 -0.00385 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27616 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11518 0.15960 0.39406 0.56295 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.45989183D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00245. Iteration 1 RMS(Cart)= 0.00021305 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 5.85059 0.00066 -0.00000 0.00000 0.00000 5.85059 R2 4.01400 0.00031 -0.00004 0.00012 0.00008 4.01408 R3 1.87563 0.00036 0.00003 -0.00000 0.00003 1.87566 R4 1.81842 -0.00000 -0.00000 0.00000 0.00000 1.81842 A1 1.76688 -0.00000 0.00000 -0.00002 -0.00002 1.76686 A2 2.89424 0.00000 0.00002 -0.00037 -0.00035 2.89388 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.800284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.096 -DE/DX = 0.0007 ! ! R2 R(1,3) 2.1241 -DE/DX = 0.0003 ! ! R3 R(2,3) 0.9925 -DE/DX = 0.0004 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2348 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.8276 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00619210 RMS(Int)= 0.00571205 Iteration 2 RMS(Cart)= 0.00000816 RMS(Int)= 0.00571205 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571205 Iteration 1 RMS(Cart)= 0.00201873 RMS(Int)= 0.00186391 Iteration 2 RMS(Cart)= 0.00065859 RMS(Int)= 0.00205863 Iteration 3 RMS(Cart)= 0.00021491 RMS(Int)= 0.00219495 Iteration 4 RMS(Cart)= 0.00007014 RMS(Int)= 0.00224550 Iteration 5 RMS(Cart)= 0.00002289 RMS(Int)= 0.00226258 Iteration 6 RMS(Cart)= 0.00000747 RMS(Int)= 0.00226821 Iteration 7 RMS(Cart)= 0.00000244 RMS(Int)= 0.00227006 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00227066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017604 -0.000000 -0.155733 2 8 0 -0.006163 -0.000000 2.954176 3 1 0 0.166568 0.000000 1.969974 4 1 0 -0.968190 0.000000 2.975665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.109999 0.000000 3 H 2.130921 0.999244 0.000000 4 H 3.282902 0.962267 1.516274 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 551.2837183 4.5117178 4.4750935 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.0878347126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.0858151616 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004052 -0.000000 -0.007862 Rot= 1.000000 -0.000000 0.000425 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788644004 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000425 0.000000000 -0.000357515 2 8 0.000995434 0.000000000 -0.004385449 3 1 -0.000948246 -0.000000000 0.004851440 4 1 -0.000046763 -0.000000000 -0.000108476 ------------------------------------------------------------------- Cartesian Forces: Max 0.004851440 RMS 0.001932193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257505 RMS 0.001495396 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 0.07875 R2 -0.04412 0.09568 R3 0.10130 -0.03262 0.27772 R4 -0.03878 0.02444 0.01735 0.56199 A1 -0.00045 -0.00094 0.01344 -0.00252 0.15962 A2 -0.05344 0.05039 -0.11613 0.01886 -0.00385 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27616 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11526 0.15961 0.39388 0.56296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.56120344D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676444 RMS(Int)= 0.00001689 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.87705 -0.00135 0.00000 0.00000 0.00000 5.87705 R2 4.02686 0.00170 0.00000 0.01518 0.01519 4.04205 R3 1.88830 -0.00326 0.00000 -0.01325 -0.01324 1.87506 R4 1.81842 0.00004 0.00000 0.00005 0.00005 1.81847 A1 1.76686 -0.00020 0.00000 -0.00020 -0.00020 1.76666 A2 2.89790 0.00052 0.00000 -0.00663 -0.00663 2.89127 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.012814 0.001800 NO RMS Displacement 0.006768 0.001200 NO Predicted change in Energy=-3.282386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014744 -0.000000 -0.156600 2 8 0 -0.006133 -0.000000 2.953330 3 1 0 0.169478 0.000000 1.976755 4 1 0 -0.968271 0.000000 2.970597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.110000 0.000000 3 H 2.138959 0.992238 0.000000 4 H 3.278060 0.962293 1.510693 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.0436551 4.5119154 4.4752060 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 39.1070961086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 39.1050756466 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004789 0.000000 -0.001418 Rot= 1.000000 0.000000 -0.000441 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788677017 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012335 0.000000000 -0.000465772 2 8 -0.000047127 0.000000000 0.000504563 3 1 0.000057213 -0.000000000 -0.000039197 4 1 0.000002249 -0.000000000 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504563 RMS 0.000199732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322498 RMS 0.000151217 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= -3.30D-05 DEPred=-3.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3638D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07937 R2 -0.04453 0.09590 R3 0.10282 -0.03368 0.28134 R4 -0.03884 0.02449 0.01723 0.56199 A1 -0.00040 -0.00097 0.01358 -0.00252 0.15963 A2 -0.05513 0.05191 -0.11967 0.01892 -0.00405 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27713 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11378 0.15956 0.40017 0.56299 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57440944D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00263. Iteration 1 RMS(Cart)= 0.00013594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.87705 0.00032 -0.00000 0.00000 0.00000 5.87705 R2 4.04205 0.00014 -0.00004 0.00008 0.00004 4.04209 R3 1.87506 0.00019 0.00003 -0.00000 0.00003 1.87509 R4 1.81847 -0.00000 -0.00000 0.00000 0.00000 1.81847 A1 1.76666 0.00000 0.00000 -0.00000 -0.00000 1.76666 A2 2.89127 -0.00002 0.00002 -0.00025 -0.00023 2.89103 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 0.000031 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-8.343254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.11 -DE/DX = 0.0003 ! ! R2 R(1,3) 2.139 -DE/DX = 0.0001 ! ! R3 R(2,3) 0.9922 -DE/DX = 0.0002 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2223 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.6574 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00620743 RMS(Int)= 0.00571037 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00571037 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00571037 Iteration 1 RMS(Cart)= 0.00202248 RMS(Int)= 0.00186225 Iteration 2 RMS(Cart)= 0.00065942 RMS(Int)= 0.00205675 Iteration 3 RMS(Cart)= 0.00021506 RMS(Int)= 0.00219282 Iteration 4 RMS(Cart)= 0.00007014 RMS(Int)= 0.00224324 Iteration 5 RMS(Cart)= 0.00002288 RMS(Int)= 0.00226027 Iteration 6 RMS(Cart)= 0.00000746 RMS(Int)= 0.00226588 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00226772 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00226832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017335 -0.000000 -0.165788 2 8 0 -0.006813 -0.000000 2.958118 3 1 0 0.168214 0.000000 1.974637 4 1 0 -0.968918 0.000000 2.977115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.123999 0.000000 3 H 2.145736 0.998934 0.000000 4 H 3.294015 0.962293 1.515926 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 550.5747102 4.4713689 4.4353482 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9470072146 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.9449979642 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004125 -0.000000 -0.007907 Rot= 1.000000 -0.000000 0.000429 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788650057 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002365 0.000000000 0.000117640 2 8 0.001029050 0.000000000 -0.004888691 3 1 -0.000984145 -0.000000000 0.004878485 4 1 -0.000047270 -0.000000000 -0.000107433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888691 RMS 0.002036214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436863 RMS 0.001573995 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 0.07937 R2 -0.04453 0.09590 R3 0.10282 -0.03368 0.28134 R4 -0.03884 0.02449 0.01723 0.56199 A1 -0.00040 -0.00097 0.01358 -0.00252 0.15963 A2 -0.05513 0.05191 -0.11967 0.01892 -0.00405 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27713 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11387 0.15956 0.39997 0.56300 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.58088149D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00681988 RMS(Int)= 0.00001737 Iteration 2 RMS(Cart)= 0.00001722 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.90350 -0.00168 0.00000 0.00000 0.00000 5.90350 R2 4.05485 0.00156 0.00000 0.01523 0.01524 4.07009 R3 1.88771 -0.00344 0.00000 -0.01324 -0.01323 1.87448 R4 1.81847 0.00005 0.00000 0.00005 0.00005 1.81852 A1 1.76666 -0.00020 0.00000 -0.00019 -0.00019 1.76648 A2 2.89510 0.00051 0.00000 -0.00674 -0.00674 2.88836 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002636 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.012874 0.001800 NO RMS Displacement 0.006823 0.001200 NO Predicted change in Energy=-3.291922D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014447 -0.000000 -0.166641 2 8 0 -0.006800 -0.000000 2.957286 3 1 0 0.171178 0.000000 1.981450 4 1 0 -0.969007 0.000000 2.971987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.124000 0.000000 3 H 2.153801 0.991934 0.000000 4 H 3.289099 0.962319 1.510359 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 549.3219277 4.4715704 4.4354650 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.9664658792 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.9644557322 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004823 0.000000 -0.001397 Rot= 1.000000 0.000000 -0.000442 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788683163 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008518 0.000000000 0.000007425 2 8 -0.000026850 0.000000000 0.000019669 3 1 0.000034201 -0.000000000 -0.000028344 4 1 0.000001168 -0.000000000 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034201 RMS 0.000016359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038162 RMS 0.000017262 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= -3.31D-05 DEPred=-3.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3833D-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 0.07977 R2 -0.04477 0.09602 R3 0.10383 -0.03437 0.28385 R4 -0.03886 0.02451 0.01718 0.56199 A1 -0.00032 -0.00103 0.01377 -0.00253 0.15964 A2 -0.05609 0.05277 -0.12172 0.01895 -0.00417 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27769 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11304 0.15955 0.40397 0.56301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00271. Iteration 1 RMS(Cart)= 0.00006650 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 5.90350 0.00000 -0.00000 0.00000 0.00000 5.90350 R2 4.07009 -0.00001 -0.00004 0.00005 0.00001 4.07010 R3 1.87448 0.00002 0.00004 -0.00000 0.00003 1.87452 R4 1.81852 -0.00000 -0.00000 0.00000 0.00000 1.81852 A1 1.76648 0.00000 0.00000 0.00001 0.00001 1.76648 A2 2.88836 -0.00004 0.00002 -0.00014 -0.00012 2.88824 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 0.000019 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.705842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.124 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1538 -DE/DX = 0.0 ! ! R3 R(2,3) 0.9919 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2116 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.4907 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00622267 RMS(Int)= 0.00570868 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00570868 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570868 Iteration 1 RMS(Cart)= 0.00202621 RMS(Int)= 0.00186060 Iteration 2 RMS(Cart)= 0.00066024 RMS(Int)= 0.00205487 Iteration 3 RMS(Cart)= 0.00021520 RMS(Int)= 0.00219070 Iteration 4 RMS(Cart)= 0.00007015 RMS(Int)= 0.00224099 Iteration 5 RMS(Cart)= 0.00002287 RMS(Int)= 0.00225797 Iteration 6 RMS(Cart)= 0.00000745 RMS(Int)= 0.00226356 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00226539 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00226599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017086 -0.000000 -0.175856 2 8 0 -0.007463 -0.000000 2.962048 3 1 0 0.169834 0.000000 1.979290 4 1 0 -0.969640 0.000000 2.978600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.137999 0.000000 3 H 2.160552 0.998622 0.000000 4 H 3.305181 0.962319 1.515593 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 549.8791195 4.4315470 4.3961181 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.8075324959 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.8055336584 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004191 -0.000000 -0.007949 Rot= 1.000000 -0.000000 0.000432 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788643864 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000004612 0.000000000 0.000565238 2 8 0.001061291 0.000000000 -0.005364113 3 1 -0.001018218 -0.000000000 0.004905418 4 1 -0.000047685 -0.000000000 -0.000106543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364113 RMS 0.002147345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606767 RMS 0.001657762 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 0.07977 R2 -0.04477 0.09602 R3 0.10383 -0.03437 0.28385 R4 -0.03886 0.02451 0.01718 0.56199 A1 -0.00032 -0.00103 0.01377 -0.00253 0.15964 A2 -0.05609 0.05277 -0.12172 0.01895 -0.00417 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27769 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11314 0.15955 0.40376 0.56302 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.60198106D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00682760 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.92996 -0.00199 0.00000 0.00000 0.00000 5.92996 R2 4.08285 0.00142 0.00000 0.01525 0.01526 4.09811 R3 1.88712 -0.00361 0.00000 -0.01323 -0.01322 1.87390 R4 1.81852 0.00005 0.00000 0.00005 0.00005 1.81857 A1 1.76649 -0.00020 0.00000 -0.00016 -0.00016 1.76633 A2 2.89235 0.00049 0.00000 -0.00676 -0.00676 2.88559 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 0.001494 0.000300 NO Maximum Displacement 0.012890 0.001800 NO RMS Displacement 0.006831 0.001200 NO Predicted change in Energy=-3.302172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014203 -0.000000 -0.176709 2 8 0 -0.007460 -0.000000 2.961215 3 1 0 0.172803 0.000000 1.986112 4 1 0 -0.969727 0.000000 2.973464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.138000 0.000000 3 H 2.168628 0.991626 0.000000 4 H 3.300259 0.962345 1.510047 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 548.6324653 4.4317408 4.3962290 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.8271590154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.8251593162 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004801 0.000000 -0.001398 Rot= 1.000000 0.000000 -0.000438 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788677073 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005763 0.000000000 0.000452948 2 8 -0.000009208 0.000000000 -0.000436237 3 1 0.000014668 -0.000000000 -0.000018595 4 1 0.000000303 -0.000000000 0.000001884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452948 RMS 0.000181693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300048 RMS 0.000138332 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= -3.32D-05 DEPred=-3.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3877D-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 0.07997 R2 -0.04488 0.09604 R3 0.10441 -0.03474 0.28537 R4 -0.03886 0.02451 0.01718 0.56199 A1 -0.00022 -0.00111 0.01399 -0.00253 0.15966 A2 -0.05644 0.05306 -0.12248 0.01896 -0.00424 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27790 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11286 0.15956 0.40576 0.56301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00273. Iteration 1 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 5.92996 -0.00030 -0.00000 0.00000 0.00000 5.92996 R2 4.09811 -0.00015 -0.00004 0.00002 -0.00002 4.09809 R3 1.87390 -0.00013 0.00004 -0.00000 0.00004 1.87394 R4 1.81857 -0.00000 -0.00000 0.00000 0.00000 1.81857 A1 1.76633 0.00000 0.00000 0.00002 0.00002 1.76635 A2 2.88559 -0.00006 0.00002 -0.00005 -0.00003 2.88556 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 0.000030 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-3.147999D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.138 -DE/DX = -0.0003 ! ! R2 R(1,3) 2.1686 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9916 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9623 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2031 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.3322 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00623754 RMS(Int)= 0.00570703 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00570703 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570703 Iteration 1 RMS(Cart)= 0.00202984 RMS(Int)= 0.00185899 Iteration 2 RMS(Cart)= 0.00066104 RMS(Int)= 0.00205304 Iteration 3 RMS(Cart)= 0.00021533 RMS(Int)= 0.00218863 Iteration 4 RMS(Cart)= 0.00007015 RMS(Int)= 0.00223881 Iteration 5 RMS(Cart)= 0.00002285 RMS(Int)= 0.00225573 Iteration 6 RMS(Cart)= 0.00000745 RMS(Int)= 0.00226130 Iteration 7 RMS(Cart)= 0.00000243 RMS(Int)= 0.00226313 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00226372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016883 -0.000000 -0.185948 2 8 0 -0.008107 -0.000000 2.965953 3 1 0 0.171390 0.000000 1.983916 4 1 0 -0.970347 0.000000 2.980161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.151999 0.000000 3 H 2.175357 0.998306 0.000000 4 H 3.316454 0.962345 1.515279 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 549.2119602 4.3922341 4.3573866 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.6693724884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.6673841882 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004245 -0.000000 -0.007986 Rot= 1.000000 -0.000000 0.000435 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788626171 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000005892 0.000000000 0.000985840 2 8 0.001090825 0.000000000 -0.005811249 3 1 -0.001048772 -0.000000000 0.004931253 4 1 -0.000047945 -0.000000000 -0.000105844 ------------------------------------------------------------------- Cartesian Forces: Max 0.005811249 RMS 0.002261325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766367 RMS 0.001743524 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 0.07997 R2 -0.04488 0.09604 R3 0.10441 -0.03474 0.28537 R4 -0.03886 0.02451 0.01718 0.56199 A1 -0.00022 -0.00111 0.01399 -0.00253 0.15966 A2 -0.05644 0.05306 -0.12248 0.01896 -0.00424 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27790 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11296 0.15957 0.40554 0.56302 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.62540614D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00680022 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95642 -0.00228 0.00000 0.00000 0.00000 5.95642 R2 4.11083 0.00128 0.00000 0.01525 0.01526 4.12609 R3 1.88653 -0.00377 0.00000 -0.01322 -0.01322 1.87331 R4 1.81857 0.00005 0.00000 0.00005 0.00005 1.81862 A1 1.76635 -0.00019 0.00000 -0.00012 -0.00012 1.76622 A2 2.88972 0.00047 0.00000 -0.00671 -0.00670 2.88302 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.012874 0.001800 NO RMS Displacement 0.006803 0.001200 NO Predicted change in Energy=-3.313614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014027 -0.000000 -0.186812 2 8 0 -0.008109 -0.000000 2.965110 3 1 0 0.174328 0.000000 1.990729 4 1 0 -0.970428 0.000000 2.975055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.152000 0.000000 3 H 2.183433 0.991313 0.000000 4 H 3.311579 0.962370 1.509756 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 547.9849314 4.3924123 4.3574846 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.6891477935 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.6871586819 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004740 0.000000 -0.001415 Rot= 1.000000 0.000000 -0.000431 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788659495 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004370 0.000000000 0.000871226 2 8 0.000004883 0.000000000 -0.000862334 3 1 -0.000000207 -0.000000000 -0.000011201 4 1 -0.000000305 -0.000000000 0.000002309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871226 RMS 0.000353887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583415 RMS 0.000268521 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= -3.33D-05 DEPred=-3.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3813D-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 0.08003 R2 -0.04488 0.09599 R3 0.10466 -0.03485 0.28612 R4 -0.03884 0.02449 0.01721 0.56199 A1 -0.00011 -0.00120 0.01423 -0.00253 0.15968 A2 -0.05632 0.05293 -0.12228 0.01895 -0.00426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27781 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11310 0.15960 0.40602 0.56299 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00273. Iteration 1 RMS(Cart)= 0.00004152 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.95642 -0.00058 -0.00000 0.00000 0.00000 5.95642 R2 4.12609 -0.00029 -0.00004 -0.00001 -0.00005 4.12604 R3 1.87331 -0.00027 0.00004 -0.00000 0.00004 1.87335 R4 1.81862 0.00000 -0.00000 0.00000 0.00000 1.81862 A1 1.76622 0.00000 0.00000 0.00002 0.00003 1.76625 A2 2.88302 -0.00009 0.00002 0.00002 0.00004 2.88306 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 0.000077 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-7.251852D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.152 -DE/DX = -0.0006 ! ! R2 R(1,3) 2.1834 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9913 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.197 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.1848 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00625186 RMS(Int)= 0.00570544 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00570544 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570544 Iteration 1 RMS(Cart)= 0.00203334 RMS(Int)= 0.00185745 Iteration 2 RMS(Cart)= 0.00066181 RMS(Int)= 0.00205129 Iteration 3 RMS(Cart)= 0.00021547 RMS(Int)= 0.00218665 Iteration 4 RMS(Cart)= 0.00007015 RMS(Int)= 0.00223671 Iteration 5 RMS(Cart)= 0.00002284 RMS(Int)= 0.00225359 Iteration 6 RMS(Cart)= 0.00000744 RMS(Int)= 0.00225914 Iteration 7 RMS(Cart)= 0.00000242 RMS(Int)= 0.00226096 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00226155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016740 -0.000000 -0.196070 2 8 0 -0.008742 -0.000000 2.969827 3 1 0 0.172857 0.000000 1.988502 4 1 0 -0.971037 0.000000 2.981823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.165999 0.000000 3 H 2.190144 0.997986 0.000000 4 H 3.327868 0.962370 1.514985 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 548.5820264 4.3534166 4.3191409 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.5324993999 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.5305217672 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004284 -0.000000 -0.008018 Rot= 1.000000 -0.000000 0.000436 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788597718 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000005927 0.000000000 0.001379845 2 8 0.001116758 0.000000000 -0.006229766 3 1 -0.001074675 -0.000000000 0.004955278 4 1 -0.000048011 -0.000000000 -0.000105357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006229766 RMS 0.002374943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915062 RMS 0.001828902 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 0.08003 R2 -0.04488 0.09599 R3 0.10466 -0.03485 0.28612 R4 -0.03884 0.02449 0.01721 0.56199 A1 -0.00011 -0.00120 0.01423 -0.00253 0.15968 A2 -0.05632 0.05293 -0.12228 0.01895 -0.00426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27781 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11320 0.15960 0.40579 0.56300 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.65109726D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00675136 RMS(Int)= 0.00001722 Iteration 2 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.98287 -0.00255 0.00000 0.00000 0.00000 5.98287 R2 4.13877 0.00116 0.00000 0.01524 0.01525 4.15402 R3 1.88592 -0.00392 0.00000 -0.01322 -0.01321 1.87271 R4 1.81862 0.00005 0.00000 0.00005 0.00005 1.81866 A1 1.76625 -0.00019 0.00000 -0.00009 -0.00009 1.76616 A2 2.88727 0.00045 0.00000 -0.00661 -0.00661 2.88066 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 0.001516 0.000300 NO Maximum Displacement 0.012838 0.001800 NO RMS Displacement 0.006754 0.001200 NO Predicted change in Energy=-3.326229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013927 -0.000000 -0.196952 2 8 0 -0.008744 -0.000000 2.968967 3 1 0 0.175741 0.000000 1.995296 4 1 0 -0.971107 0.000000 2.976771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.166000 0.000000 3 H 2.198212 0.990994 0.000000 4 H 3.323072 0.962395 1.509488 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 547.3825958 4.3535746 4.3192219 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.5524131605 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.5504347761 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004655 0.000000 -0.001442 Rot= 1.000000 0.000000 -0.000423 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788631169 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004467 0.000000000 0.001262728 2 8 0.000014978 0.000000000 -0.001258439 3 1 -0.000009859 -0.000000000 -0.000006821 4 1 -0.000000652 -0.000000000 0.000002532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001262728 RMS 0.000514664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848296 RMS 0.000390401 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= -3.35D-05 DEPred=-3.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3684D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08002 R2 -0.04483 0.09590 R3 0.10471 -0.03482 0.28640 R4 -0.03882 0.02446 0.01726 0.56199 A1 0.00000 -0.00131 0.01448 -0.00253 0.15971 A2 -0.05591 0.05254 -0.12145 0.01893 -0.00425 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27753 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11361 0.15965 0.40527 0.56297 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00276. Iteration 1 RMS(Cart)= 0.00006956 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 5.98287 -0.00085 -0.00000 0.00000 0.00000 5.98287 R2 4.15402 -0.00041 -0.00004 -0.00002 -0.00006 4.15395 R3 1.87271 -0.00040 0.00004 -0.00000 0.00004 1.87274 R4 1.81866 0.00000 -0.00000 -0.00000 -0.00000 1.81866 A1 1.76616 0.00000 0.00000 0.00003 0.00003 1.76619 A2 2.88066 -0.00012 0.00002 0.00007 0.00009 2.88075 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 0.000007 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.218377D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.166 -DE/DX = -0.0008 ! ! R2 R(1,3) 2.1982 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.991 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1935 -DE/DX = 0.0 ! ! A2 A(1,3,2) 165.0497 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00626555 RMS(Int)= 0.00570393 Iteration 2 RMS(Cart)= 0.00000897 RMS(Int)= 0.00570393 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570393 Iteration 1 RMS(Cart)= 0.00203669 RMS(Int)= 0.00185599 Iteration 2 RMS(Cart)= 0.00066255 RMS(Int)= 0.00204962 Iteration 3 RMS(Cart)= 0.00021559 RMS(Int)= 0.00218477 Iteration 4 RMS(Cart)= 0.00007016 RMS(Int)= 0.00223472 Iteration 5 RMS(Cart)= 0.00002283 RMS(Int)= 0.00225155 Iteration 6 RMS(Cart)= 0.00000743 RMS(Int)= 0.00225709 Iteration 7 RMS(Cart)= 0.00000242 RMS(Int)= 0.00225890 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00225949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016663 -0.000000 -0.206226 2 8 0 -0.009365 -0.000000 2.973667 3 1 0 0.174227 0.000000 1.993046 4 1 0 -0.971708 0.000000 2.983594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.179999 0.000000 3 H 2.204908 0.997660 0.000000 4 H 3.339435 0.962395 1.514713 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 547.9922582 4.3150847 4.2813716 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.3968934125 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.3949265765 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004308 -0.000000 -0.008043 Rot= 1.000000 -0.000000 0.000436 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788559230 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000004619 0.000000000 0.001747820 2 8 0.001138700 0.000000000 -0.006619842 3 1 -0.001095445 -0.000000000 0.004977109 4 1 -0.000047874 -0.000000000 -0.000105088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619842 RMS 0.002485940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004052665 RMS 0.001912238 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 0.08002 R2 -0.04483 0.09590 R3 0.10471 -0.03482 0.28640 R4 -0.03882 0.02446 0.01726 0.56199 A1 0.00000 -0.00131 0.01448 -0.00253 0.15971 A2 -0.05591 0.05254 -0.12145 0.01893 -0.00425 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27753 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11372 0.15965 0.40504 0.56298 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67813942D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00669385 RMS(Int)= 0.00001693 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.00933 -0.00280 0.00000 0.00000 0.00000 6.00933 R2 4.16667 0.00105 0.00000 0.01522 0.01522 4.18190 R3 1.88530 -0.00405 0.00000 -0.01322 -0.01321 1.87209 R4 1.81866 0.00005 0.00000 0.00005 0.00005 1.81871 A1 1.76619 -0.00019 0.00000 -0.00005 -0.00005 1.76614 A2 2.88499 0.00043 0.00000 -0.00649 -0.00649 2.87850 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.012793 0.001800 NO RMS Displacement 0.006697 0.001200 NO Predicted change in Energy=-3.339559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013900 -0.000000 -0.207127 2 8 0 -0.009365 -0.000000 2.972788 3 1 0 0.177049 0.000000 1.999816 4 1 0 -0.971766 0.000000 2.978605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.180000 0.000000 3 H 2.212965 0.990669 0.000000 4 H 3.334730 0.962418 1.509240 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 546.8232641 4.3152211 4.2814345 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.4169416336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.4149741095 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004560 0.000000 -0.001474 Rot= 1.000000 0.000000 -0.000414 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788592813 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006001 0.000000000 0.001628229 2 8 0.000021146 0.000000000 -0.001625358 3 1 -0.000014378 -0.000000000 -0.000005441 4 1 -0.000000766 -0.000000000 0.000002570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628229 RMS 0.000664182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095200 RMS 0.000503970 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= -3.36D-05 DEPred=-3.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3529D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07997 R2 -0.04476 0.09581 R3 0.10467 -0.03473 0.28647 R4 -0.03879 0.02444 0.01732 0.56199 A1 0.00012 -0.00141 0.01473 -0.00253 0.15974 A2 -0.05536 0.05202 -0.12035 0.01891 -0.00423 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27716 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11426 0.15970 0.40409 0.56294 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00286. Iteration 1 RMS(Cart)= 0.00008341 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.00933 -0.00110 -0.00000 0.00000 0.00000 6.00933 R2 4.18190 -0.00053 -0.00004 -0.00003 -0.00007 4.18182 R3 1.87209 -0.00052 0.00004 -0.00000 0.00004 1.87213 R4 1.81871 0.00000 -0.00000 -0.00000 -0.00000 1.81871 A1 1.76614 0.00000 0.00000 0.00003 0.00003 1.76617 A2 2.87850 -0.00016 0.00002 0.00009 0.00011 2.87861 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 0.000009 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-6.541238D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.18 -DE/DX = -0.0011 ! ! R2 R(1,3) 2.213 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9907 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1923 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.9261 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00627864 RMS(Int)= 0.00570250 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00570250 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570250 Iteration 1 RMS(Cart)= 0.00203990 RMS(Int)= 0.00185461 Iteration 2 RMS(Cart)= 0.00066327 RMS(Int)= 0.00204805 Iteration 3 RMS(Cart)= 0.00021572 RMS(Int)= 0.00218299 Iteration 4 RMS(Cart)= 0.00007017 RMS(Int)= 0.00223284 Iteration 5 RMS(Cart)= 0.00002282 RMS(Int)= 0.00224963 Iteration 6 RMS(Cart)= 0.00000742 RMS(Int)= 0.00225515 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00225695 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00225754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016650 -0.000000 -0.216413 2 8 0 -0.009976 -0.000000 2.977476 3 1 0 0.175504 0.000000 1.997548 4 1 0 -0.972361 0.000000 2.985471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.193999 0.000000 3 H 2.219652 0.997328 0.000000 4 H 3.351149 0.962418 1.514459 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 547.4406282 4.2772315 4.2440720 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.2625402880 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.2605843719 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004317 -0.000000 -0.008062 Rot= 1.000000 -0.000000 0.000435 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788511402 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000002035 0.000000000 0.002090703 2 8 0.001156746 0.000000000 -0.006982357 3 1 -0.001111232 -0.000000000 0.004996681 4 1 -0.000047549 -0.000000000 -0.000105027 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982357 RMS 0.002592897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004179458 RMS 0.001992505 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 0.07997 R2 -0.04476 0.09581 R3 0.10467 -0.03473 0.28647 R4 -0.03879 0.02444 0.01732 0.56199 A1 0.00012 -0.00141 0.01473 -0.00253 0.15974 A2 -0.05536 0.05202 -0.12035 0.01891 -0.00423 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27716 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11437 0.15971 0.40385 0.56295 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.70524595D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00663859 RMS(Int)= 0.00001666 Iteration 2 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03578 -0.00304 0.00000 0.00000 0.00000 6.03578 R2 4.19453 0.00094 0.00000 0.01519 0.01520 4.20974 R3 1.88468 -0.00418 0.00000 -0.01322 -0.01321 1.87147 R4 1.81871 0.00005 0.00000 0.00004 0.00004 1.81875 A1 1.76617 -0.00019 0.00000 -0.00001 -0.00001 1.76616 A2 2.88290 0.00040 0.00000 -0.00638 -0.00638 2.87652 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.012750 0.001800 NO RMS Displacement 0.006641 0.001200 NO Predicted change in Energy=-3.352954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013934 -0.000000 -0.217333 2 8 0 -0.009974 -0.000000 2.976577 3 1 0 0.178265 0.000000 2.004294 4 1 0 -0.972407 0.000000 2.980543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.194000 0.000000 3 H 2.227697 0.990337 0.000000 4 H 3.346533 0.962442 1.509009 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 546.3005650 4.2773478 4.2441178 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.2827231455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.2807666039 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004469 0.000000 -0.001504 Rot= 1.000000 0.000000 -0.000406 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788545116 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008778 0.000000000 0.001968894 2 8 0.000023871 0.000000000 -0.001964813 3 1 -0.000014392 -0.000000000 -0.000006530 4 1 -0.000000701 -0.000000000 0.000002449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968894 RMS 0.000803012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325028 RMS 0.000609630 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= -3.37D-05 DEPred=-3.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3378D-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 0.07993 R2 -0.04470 0.09574 R3 0.10466 -0.03468 0.28657 R4 -0.03876 0.02441 0.01737 0.56198 A1 0.00023 -0.00151 0.01497 -0.00253 0.15976 A2 -0.05484 0.05153 -0.11928 0.01888 -0.00421 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27679 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11491 0.15976 0.40295 0.56291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00302. Iteration 1 RMS(Cart)= 0.00008410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.03578 -0.00133 -0.00000 0.00000 0.00000 6.03579 R2 4.20974 -0.00064 -0.00005 -0.00003 -0.00008 4.20966 R3 1.87147 -0.00063 0.00004 -0.00000 0.00004 1.87151 R4 1.81875 0.00000 -0.00000 -0.00000 -0.00000 1.81875 A1 1.76616 0.00000 0.00000 0.00003 0.00003 1.76618 A2 2.87652 -0.00020 0.00002 0.00009 0.00011 2.87663 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 0.000009 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-5.794751D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.194 -DE/DX = -0.0013 ! ! R2 R(1,3) 2.2277 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9903 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9624 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.1933 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.8124 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00629121 RMS(Int)= 0.00570113 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00570113 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00570113 Iteration 1 RMS(Cart)= 0.00204298 RMS(Int)= 0.00185330 Iteration 2 RMS(Cart)= 0.00066395 RMS(Int)= 0.00204655 Iteration 3 RMS(Cart)= 0.00021584 RMS(Int)= 0.00218130 Iteration 4 RMS(Cart)= 0.00007017 RMS(Int)= 0.00223105 Iteration 5 RMS(Cart)= 0.00002281 RMS(Int)= 0.00224780 Iteration 6 RMS(Cart)= 0.00000742 RMS(Int)= 0.00225330 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00225510 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00225568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016691 -0.000000 -0.226627 2 8 0 -0.010576 -0.000000 2.981257 3 1 0 0.176701 0.000000 2.002014 4 1 0 -0.972998 0.000000 2.987438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.207999 0.000000 3 H 2.234377 0.996991 0.000000 4 H 3.362990 0.962441 1.514223 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 546.9213348 4.2398527 4.2072373 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.1294294687 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.1274845853 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004313 -0.000000 -0.008076 Rot= 1.000000 -0.000000 0.000433 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788454886 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000001630 0.000000000 0.002409813 2 8 0.001171377 0.000000000 -0.007318816 3 1 -0.001122675 -0.000000000 0.005014151 4 1 -0.000047072 -0.000000000 -0.000105148 ------------------------------------------------------------------- Cartesian Forces: Max 0.007318816 RMS 0.002695054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004296114 RMS 0.002069171 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 0.07993 R2 -0.04470 0.09574 R3 0.10466 -0.03468 0.28657 R4 -0.03876 0.02441 0.01737 0.56198 A1 0.00023 -0.00151 0.01497 -0.00253 0.15976 A2 -0.05484 0.05153 -0.11928 0.01888 -0.00421 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27679 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11502 0.15976 0.40271 0.56292 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.73122399D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00659395 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.06224 -0.00326 0.00000 0.00000 0.00000 6.06224 R2 4.22236 0.00085 0.00000 0.01518 0.01518 4.23755 R3 1.88404 -0.00430 0.00000 -0.01321 -0.01321 1.87083 R4 1.81875 0.00005 0.00000 0.00004 0.00004 1.81879 A1 1.76618 -0.00019 0.00000 0.00002 0.00002 1.76620 A2 2.88095 0.00036 0.00000 -0.00629 -0.00629 2.87466 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002751 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.012715 0.001800 NO RMS Displacement 0.006597 0.001200 NO Predicted change in Energy=-3.365806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014015 -0.000000 -0.227562 2 8 0 -0.010574 -0.000000 2.980343 3 1 0 0.179413 0.000000 2.008742 4 1 0 -0.973036 0.000000 2.982560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.208000 0.000000 3 H 2.242412 0.990002 0.000000 4 H 3.358445 0.962464 1.508794 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 545.8053673 4.2399520 4.2072689 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.1497497445 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.1478042936 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004390 0.000000 -0.001528 Rot= 1.000000 0.000000 -0.000399 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788488724 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012521 0.000000000 0.002286223 2 8 0.000023895 0.000000000 -0.002279096 3 1 -0.000010863 -0.000000000 -0.000009335 4 1 -0.000000511 -0.000000000 0.000002207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286223 RMS 0.000931935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538953 RMS 0.000707942 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= -3.38D-05 DEPred=-3.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3253D-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 0.07993 R2 -0.04468 0.09571 R3 0.10473 -0.03472 0.28688 R4 -0.03874 0.02439 0.01741 0.56198 A1 0.00034 -0.00161 0.01519 -0.00253 0.15979 A2 -0.05444 0.05116 -0.11849 0.01887 -0.00420 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27651 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11546 0.15981 0.40225 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00319. Iteration 1 RMS(Cart)= 0.00007414 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.06224 -0.00154 -0.00000 0.00000 0.00000 6.06224 R2 4.23755 -0.00075 -0.00005 -0.00003 -0.00007 4.23747 R3 1.87083 -0.00073 0.00004 -0.00000 0.00004 1.87087 R4 1.81879 0.00000 -0.00000 -0.00000 -0.00000 1.81879 A1 1.76620 0.00000 -0.00000 0.00002 0.00002 1.76623 A2 2.87466 -0.00024 0.00002 0.00008 0.00010 2.87476 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 0.000008 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.540764D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.208 -DE/DX = -0.0015 ! ! R2 R(1,3) 2.2424 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.99 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.196 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.7061 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00630340 RMS(Int)= 0.00569982 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00569982 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00569982 Iteration 1 RMS(Cart)= 0.00204598 RMS(Int)= 0.00185203 Iteration 2 RMS(Cart)= 0.00066462 RMS(Int)= 0.00204511 Iteration 3 RMS(Cart)= 0.00021596 RMS(Int)= 0.00217967 Iteration 4 RMS(Cart)= 0.00007018 RMS(Int)= 0.00222933 Iteration 5 RMS(Cart)= 0.00002281 RMS(Int)= 0.00224603 Iteration 6 RMS(Cart)= 0.00000741 RMS(Int)= 0.00225152 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00225331 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00225389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016772 -0.000000 -0.236862 2 8 0 -0.011170 -0.000000 2.985017 3 1 0 0.177840 0.000000 2.006453 4 1 0 -0.973624 0.000000 2.989474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.221999 0.000000 3 H 2.249090 0.996650 0.000000 4 H 3.374926 0.962464 1.514001 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 546.4261004 4.2029452 4.1708642 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.9975526214 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.9956188706 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004299 0.000000 -0.008085 Rot= 1.000000 0.000000 0.000430 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788390287 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006115 0.000000000 0.002706756 2 8 0.001183318 0.000000000 -0.007631125 3 1 -0.001130724 -0.000000000 0.005029782 4 1 -0.000046479 -0.000000000 -0.000105412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007631125 RMS 0.002792123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004403541 RMS 0.002142050 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 0.07993 R2 -0.04468 0.09571 R3 0.10473 -0.03472 0.28688 R4 -0.03874 0.02439 0.01741 0.56198 A1 0.00034 -0.00161 0.01519 -0.00253 0.15979 A2 -0.05444 0.05116 -0.11849 0.01887 -0.00420 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27651 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11558 0.15981 0.40201 0.56291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75518190D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00656565 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.08870 -0.00347 0.00000 0.00000 0.00000 6.08870 R2 4.25016 0.00076 0.00000 0.01517 0.01517 4.26534 R3 1.88340 -0.00440 0.00000 -0.01321 -0.01320 1.87019 R4 1.81879 0.00005 0.00000 0.00004 0.00004 1.81883 A1 1.76623 -0.00019 0.00000 0.00004 0.00004 1.76627 A2 2.87912 0.00033 0.00000 -0.00624 -0.00623 2.87288 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 0.001545 0.000300 NO Maximum Displacement 0.012694 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-3.377656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014124 -0.000000 -0.237807 2 8 0 -0.011170 -0.000000 2.984093 3 1 0 0.180519 0.000000 2.013171 4 1 0 -0.973656 0.000000 2.984626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.222000 0.000000 3 H 2.257120 0.989664 0.000000 4 H 3.370428 0.962486 1.508591 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 545.3271741 4.2030320 4.1708855 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 38.0180145099 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 38.0160802425 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004331 0.000000 -0.001544 Rot= 1.000000 0.000000 -0.000393 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788424239 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016919 0.000000000 0.002581935 2 8 0.000022063 0.000000000 -0.002570705 3 1 -0.000004900 -0.000000000 -0.000013120 4 1 -0.000000244 -0.000000000 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581935 RMS 0.001051819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738277 RMS 0.000799524 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= -3.40D-05 DEPred=-3.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3171D-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 0.07998 R2 -0.04471 0.09573 R3 0.10494 -0.03488 0.28753 R4 -0.03873 0.02438 0.01743 0.56198 A1 0.00043 -0.00169 0.01539 -0.00253 0.15981 A2 -0.05426 0.05099 -0.11816 0.01886 -0.00422 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27638 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11584 0.15985 0.40226 0.56288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00335. Iteration 1 RMS(Cart)= 0.00005675 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.08870 -0.00174 -0.00000 0.00000 0.00000 6.08870 R2 4.26534 -0.00084 -0.00005 -0.00002 -0.00007 4.26527 R3 1.87019 -0.00082 0.00004 -0.00000 0.00004 1.87024 R4 1.81883 0.00000 -0.00000 -0.00000 -0.00000 1.81883 A1 1.76627 0.00000 -0.00000 0.00002 0.00002 1.76629 A2 2.87288 -0.00028 0.00002 0.00005 0.00007 2.87295 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 0.000100 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.684604D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.222 -DE/DX = -0.0017 ! ! R2 R(1,3) 2.2571 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9897 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.604 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00631539 RMS(Int)= 0.00569853 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00569853 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00569853 Iteration 1 RMS(Cart)= 0.00204892 RMS(Int)= 0.00185078 Iteration 2 RMS(Cart)= 0.00066527 RMS(Int)= 0.00204369 Iteration 3 RMS(Cart)= 0.00021607 RMS(Int)= 0.00217807 Iteration 4 RMS(Cart)= 0.00007018 RMS(Int)= 0.00222763 Iteration 5 RMS(Cart)= 0.00002280 RMS(Int)= 0.00224430 Iteration 6 RMS(Cart)= 0.00000741 RMS(Int)= 0.00224977 Iteration 7 RMS(Cart)= 0.00000241 RMS(Int)= 0.00225156 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00225214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016878 -0.000000 -0.247110 2 8 0 -0.011761 -0.000000 2.988762 3 1 0 0.178943 0.000000 2.010877 4 1 0 -0.974242 0.000000 2.991552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.235999 0.000000 3 H 2.263796 0.996307 0.000000 4 H 3.386924 0.962486 1.513790 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 545.9454398 4.1665065 4.1349497 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.8669023578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.8649798255 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004278 0.000000 -0.008091 Rot= 1.000000 0.000000 0.000427 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788318158 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011132 0.000000000 0.002983291 2 8 0.001193406 0.000000000 -0.007921375 3 1 -0.001136470 -0.000000000 0.005043852 4 1 -0.000045804 -0.000000000 -0.000105769 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921375 RMS 0.002884121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502745 RMS 0.002211176 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 0.07998 R2 -0.04471 0.09573 R3 0.10494 -0.03488 0.28753 R4 -0.03873 0.02438 0.01743 0.56198 A1 0.00043 -0.00169 0.01539 -0.00253 0.15981 A2 -0.05426 0.05099 -0.11816 0.01886 -0.00422 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27638 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11596 0.15985 0.40203 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.77654663D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00655676 RMS(Int)= 0.00001639 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.11515 -0.00366 0.00000 0.00000 0.00000 6.11515 R2 4.27795 0.00067 0.00000 0.01517 0.01517 4.29313 R3 1.88275 -0.00450 0.00000 -0.01320 -0.01319 1.86955 R4 1.81883 0.00005 0.00000 0.00004 0.00004 1.81888 A1 1.76629 -0.00019 0.00000 0.00007 0.00007 1.76636 A2 2.87734 0.00029 0.00000 -0.00622 -0.00622 2.87113 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 0.001550 0.000300 NO Maximum Displacement 0.012691 0.001800 NO RMS Displacement 0.006559 0.001200 NO Predicted change in Energy=-3.388208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014245 -0.000000 -0.248060 2 8 0 -0.011765 -0.000000 2.987835 3 1 0 0.181611 0.000000 2.017593 4 1 0 -0.974272 -0.000000 2.986713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.236000 0.000000 3 H 2.271826 0.989325 0.000000 4 H 3.382443 0.962507 1.508396 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 544.8553874 4.1665858 4.1349651 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.8875104166 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.8855874105 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004294 0.000000 -0.001549 Rot= 1.000000 0.000000 -0.000388 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788352212 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021661 0.000000000 0.002857822 2 8 0.000019205 0.000000000 -0.002842104 3 1 0.000002393 -0.000000000 -0.000017266 4 1 0.000000063 -0.000000000 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857822 RMS 0.001163538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924317 RMS 0.000884994 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= -3.41D-05 DEPred=-3.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.3140D-02 Trust test= 1.01D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08009 R2 -0.04480 0.09579 R3 0.10531 -0.03518 0.28858 R4 -0.03873 0.02438 0.01743 0.56198 A1 0.00051 -0.00176 0.01557 -0.00253 0.15982 A2 -0.05434 0.05105 -0.11836 0.01886 -0.00425 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27642 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11599 0.15987 0.40313 0.56288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00347. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.11515 -0.00192 -0.00000 0.00000 0.00000 6.11515 R2 4.29313 -0.00093 -0.00005 -0.00000 -0.00006 4.29307 R3 1.86955 -0.00090 0.00005 -0.00000 0.00005 1.86960 R4 1.81888 -0.00000 -0.00000 -0.00000 -0.00000 1.81887 A1 1.76636 0.00000 -0.00000 0.00002 0.00002 1.76638 A2 2.87113 -0.00032 0.00002 0.00001 0.00003 2.87116 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 0.000063 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-7.333109D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.236 -DE/DX = -0.0019 ! ! R2 R(1,3) 2.2718 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9893 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2049 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.5034 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00632735 RMS(Int)= 0.00569725 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00569724 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00569724 Iteration 1 RMS(Cart)= 0.00205185 RMS(Int)= 0.00184954 Iteration 2 RMS(Cart)= 0.00066592 RMS(Int)= 0.00204228 Iteration 3 RMS(Cart)= 0.00021619 RMS(Int)= 0.00217646 Iteration 4 RMS(Cart)= 0.00007019 RMS(Int)= 0.00222594 Iteration 5 RMS(Cart)= 0.00002279 RMS(Int)= 0.00224257 Iteration 6 RMS(Cart)= 0.00000740 RMS(Int)= 0.00224802 Iteration 7 RMS(Cart)= 0.00000240 RMS(Int)= 0.00224980 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00225038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016992 0.000000 -0.257365 2 8 0 -0.012352 0.000000 2.992502 3 1 0 0.180036 -0.000000 2.015298 4 1 0 -0.974858 -0.000000 2.993648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.249999 0.000000 3 H 2.278504 0.995962 0.000000 4 H 3.398948 0.962507 1.513588 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 545.4698021 4.1305340 4.0994909 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.7374711114 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.7355598696 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004253 0.000000 -0.008096 Rot= 1.000000 0.000000 0.000424 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788239002 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016397 -0.000000000 0.003241183 2 8 0.001202485 -0.000000000 -0.008191649 3 1 -0.001141010 0.000000000 0.005056632 4 1 -0.000045078 -0.000000000 -0.000106165 ------------------------------------------------------------------- Cartesian Forces: Max 0.008191649 RMS 0.002971242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004594735 RMS 0.002276704 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 0.08009 R2 -0.04480 0.09579 R3 0.10531 -0.03518 0.28858 R4 -0.03873 0.02438 0.01743 0.56198 A1 0.00051 -0.00176 0.01557 -0.00253 0.15982 A2 -0.05434 0.05105 -0.11836 0.01886 -0.00425 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27642 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11611 0.15988 0.40290 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.79505760D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00656800 RMS(Int)= 0.00001656 Iteration 2 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.14161 -0.00384 0.00000 0.00000 0.00000 6.14161 R2 4.30575 0.00059 0.00000 0.01518 0.01519 4.32093 R3 1.88210 -0.00459 0.00000 -0.01319 -0.01318 1.86891 R4 1.81888 0.00004 0.00000 0.00004 0.00004 1.81891 A1 1.76638 -0.00019 0.00000 0.00008 0.00008 1.76646 A2 2.87558 0.00026 0.00000 -0.00624 -0.00624 2.86934 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 0.001554 0.000300 NO Maximum Displacement 0.012707 0.001800 NO RMS Displacement 0.006570 0.001200 NO Predicted change in Energy=-3.397323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014359 -0.000000 -0.258311 2 8 0 -0.012365 0.000000 2.991578 3 1 0 0.182713 -0.000000 2.022022 4 1 0 -0.974890 -0.000000 2.988793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.250000 0.000000 3 H 2.286539 0.988987 0.000000 4 H 3.394452 0.962528 1.508208 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 544.3803473 4.1306106 4.0995047 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.7582294126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.7563177313 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004280 -0.000000 -0.001544 Rot= 1.000000 -0.000000 -0.000385 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788273145 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026468 -0.000000000 0.003115597 2 8 0.000016068 -0.000000000 -0.003095537 3 1 0.000010018 0.000000000 -0.000021284 4 1 0.000000382 -0.000000000 0.000001224 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115597 RMS 0.001267899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098302 RMS 0.000964915 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= -3.41D-05 DEPred=-3.40D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3162D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08027 R2 -0.04494 0.09589 R3 0.10584 -0.03562 0.29004 R4 -0.03874 0.02439 0.01741 0.56198 A1 0.00057 -0.00182 0.01573 -0.00254 0.15984 A2 -0.05468 0.05136 -0.11914 0.01887 -0.00430 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.27664 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11590 0.15988 0.40491 0.56288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00354. Iteration 1 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.14161 -0.00210 -0.00000 0.00000 0.00000 6.14161 R2 4.32093 -0.00101 -0.00005 0.00001 -0.00004 4.32089 R3 1.86891 -0.00098 0.00005 -0.00000 0.00005 1.86896 R4 1.81891 -0.00000 -0.00000 -0.00000 -0.00000 1.81891 A1 1.76646 0.00000 -0.00000 0.00001 0.00001 1.76647 A2 2.86934 -0.00037 0.00002 -0.00002 -0.00000 2.86934 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 0.000038 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.062792D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.25 -DE/DX = -0.0021 ! ! R2 R(1,3) 2.2865 -DE/DX = -0.001 ! ! R3 R(2,3) 0.989 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2105 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.4014 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00633945 RMS(Int)= 0.00569594 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00569593 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00569593 Iteration 1 RMS(Cart)= 0.00205480 RMS(Int)= 0.00184827 Iteration 2 RMS(Cart)= 0.00066657 RMS(Int)= 0.00204083 Iteration 3 RMS(Cart)= 0.00021630 RMS(Int)= 0.00217483 Iteration 4 RMS(Cart)= 0.00007020 RMS(Int)= 0.00222421 Iteration 5 RMS(Cart)= 0.00002278 RMS(Int)= 0.00224080 Iteration 6 RMS(Cart)= 0.00000739 RMS(Int)= 0.00224624 Iteration 7 RMS(Cart)= 0.00000240 RMS(Int)= 0.00224802 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00224859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017100 -0.000000 -0.267619 2 8 0 -0.012947 0.000000 2.996242 3 1 0 0.181140 0.000000 2.019725 4 1 0 -0.975475 -0.000000 2.995735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.263999 0.000000 3 H 2.293219 0.995618 0.000000 4 H 3.410966 0.962528 1.513392 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 544.9904891 4.0950246 4.0644843 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.6092503432 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.6073504512 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004228 -0.000000 -0.008100 Rot= 1.000000 -0.000000 0.000420 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788153279 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021656 0.000000000 0.003482033 2 8 0.001211314 -0.000000000 -0.008443867 3 1 -0.001145334 -0.000000000 0.005068390 4 1 -0.000044323 0.000000000 -0.000106555 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443867 RMS 0.003053753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004680444 RMS 0.002338834 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 0.08027 R2 -0.04494 0.09589 R3 0.10584 -0.03562 0.29004 R4 -0.03874 0.02439 0.01741 0.56198 A1 0.00057 -0.00182 0.01573 -0.00254 0.15984 A2 -0.05468 0.05136 -0.11914 0.01887 -0.00430 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.27664 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11601 0.15988 0.40468 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81079882D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00659829 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.16807 -0.00400 0.00000 0.00000 0.00000 6.16807 R2 4.33356 0.00052 0.00000 0.01520 0.01521 4.34876 R3 1.88145 -0.00468 0.00000 -0.01317 -0.01317 1.86828 R4 1.81891 0.00004 0.00000 0.00004 0.00004 1.81895 A1 1.76647 -0.00019 0.00000 0.00009 0.00009 1.76656 A2 2.87380 0.00023 0.00000 -0.00630 -0.00630 2.86750 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 0.001558 0.000300 NO Maximum Displacement 0.012740 0.001800 NO RMS Displacement 0.006601 0.001200 NO Predicted change in Energy=-3.405038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014455 -0.000000 -0.268557 2 8 0 -0.012973 0.000000 2.995328 3 1 0 0.183847 0.000000 2.026466 4 1 0 -0.975511 -0.000000 2.990845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.264000 0.000000 3 H 2.301266 0.988651 0.000000 4 H 3.406425 0.962549 1.508024 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 543.8940454 4.0951028 4.0645003 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.6301620311 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.6282617263 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004288 0.000000 -0.001530 Rot= 1.000000 0.000000 -0.000384 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788187499 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031109 -0.000000000 0.003356723 2 8 0.000013243 -0.000000000 -0.003332852 3 1 0.000017176 0.000000000 -0.000024822 4 1 0.000000690 0.000000000 0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356723 RMS 0.001365575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261262 RMS 0.001039756 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= -3.42D-05 DEPred=-3.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3236D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08051 R2 -0.04512 0.09602 R3 0.10654 -0.03618 0.29190 R4 -0.03875 0.02440 0.01738 0.56198 A1 0.00063 -0.00186 0.01587 -0.00254 0.15984 A2 -0.05528 0.05191 -0.12046 0.01888 -0.00438 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27704 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11556 0.15987 0.40756 0.56289 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00354. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.16807 -0.00226 -0.00000 0.00000 0.00000 6.16807 R2 4.34876 -0.00109 -0.00005 0.00002 -0.00003 4.34873 R3 1.86828 -0.00105 0.00005 -0.00000 0.00005 1.86833 R4 1.81895 -0.00000 -0.00000 -0.00000 -0.00000 1.81895 A1 1.76656 0.00000 -0.00000 0.00001 0.00001 1.76656 A2 2.86750 -0.00040 0.00002 -0.00006 -0.00004 2.86746 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 0.000011 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-6.008995D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.264 -DE/DX = -0.0023 ! ! R2 R(1,3) 2.3013 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9887 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9625 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2163 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.2956 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00635183 RMS(Int)= 0.00569458 Iteration 2 RMS(Cart)= 0.00000992 RMS(Int)= 0.00569458 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00569458 Iteration 1 RMS(Cart)= 0.00205780 RMS(Int)= 0.00184696 Iteration 2 RMS(Cart)= 0.00066723 RMS(Int)= 0.00203934 Iteration 3 RMS(Cart)= 0.00021641 RMS(Int)= 0.00217314 Iteration 4 RMS(Cart)= 0.00007020 RMS(Int)= 0.00222243 Iteration 5 RMS(Cart)= 0.00002277 RMS(Int)= 0.00223898 Iteration 6 RMS(Cart)= 0.00000739 RMS(Int)= 0.00224440 Iteration 7 RMS(Cart)= 0.00000240 RMS(Int)= 0.00224617 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00224674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017189 -0.000000 -0.277868 2 8 0 -0.013550 0.000000 2.999988 3 1 0 0.182275 0.000000 2.024168 4 1 0 -0.976096 -0.000000 2.997795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.277999 0.000000 3 H 2.307947 0.995275 0.000000 4 H 3.422949 0.962549 1.513199 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 544.5002714 4.0599742 4.0299257 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.4822302333 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.4803417393 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004203 -0.000000 -0.008105 Rot= 1.000000 -0.000000 0.000417 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788061412 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026706 -0.000000000 0.003707131 2 8 0.001220512 -0.000000000 -0.008679632 3 1 -0.001150243 0.000000000 0.005079403 4 1 -0.000043562 0.000000000 -0.000106902 ------------------------------------------------------------------- Cartesian Forces: Max 0.008679632 RMS 0.003131904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760667 RMS 0.002397751 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 0.08051 R2 -0.04512 0.09602 R3 0.10654 -0.03618 0.29190 R4 -0.03875 0.02440 0.01738 0.56198 A1 0.00063 -0.00186 0.01587 -0.00254 0.15984 A2 -0.05528 0.05191 -0.12046 0.01888 -0.00438 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27704 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11568 0.15987 0.40732 0.56290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.82417382D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00664529 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.19452 -0.00416 0.00000 0.00000 0.00000 6.19452 R2 4.36139 0.00045 0.00000 0.01523 0.01524 4.37663 R3 1.88080 -0.00476 0.00000 -0.01316 -0.01315 1.86765 R4 1.81895 0.00004 0.00000 0.00004 0.00004 1.81899 A1 1.76656 -0.00019 0.00000 0.00010 0.00010 1.76666 A2 2.87196 0.00019 0.00000 -0.00640 -0.00640 2.86556 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.012789 0.001800 NO RMS Displacement 0.006648 0.001200 NO Predicted change in Energy=-3.411552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014522 -0.000000 -0.278791 2 8 0 -0.013591 -0.000000 2.999088 3 1 0 0.185028 0.000000 2.030935 4 1 0 -0.976140 -0.000000 2.992849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.278000 0.000000 3 H 2.316011 0.988317 0.000000 4 H 3.418339 0.962569 1.507843 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 543.3904683 4.0600576 4.0299470 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.5032974593 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.5014085731 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004314 -0.000000 -0.001506 Rot= 1.000000 -0.000000 -0.000384 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.788095699 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000035419 0.000000000 0.003582301 2 8 0.000011130 0.000000000 -0.003555374 3 1 0.000023317 -0.000000000 -0.000027675 4 1 0.000000972 -0.000000000 0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582301 RMS 0.001457059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413960 RMS 0.001109860 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 5.0454D-01 6.3358D-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 0.08080 R2 -0.04534 0.09618 R3 0.10738 -0.03686 0.29413 R4 -0.03877 0.02441 0.01733 0.56198 A1 0.00068 -0.00190 0.01599 -0.00254 0.15985 A2 -0.05611 0.05265 -0.12226 0.01891 -0.00448 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.27758 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11502 0.15985 0.41097 0.56291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00347. Iteration 1 RMS(Cart)= 0.00003783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.19452 -0.00241 -0.00000 0.00000 0.00000 6.19452 R2 4.37663 -0.00116 -0.00005 0.00003 -0.00002 4.37661 R3 1.86765 -0.00112 0.00005 -0.00000 0.00004 1.86769 R4 1.81899 -0.00000 -0.00000 -0.00000 -0.00000 1.81899 A1 1.76666 0.00000 -0.00000 0.00000 0.00000 1.76666 A2 2.86556 -0.00044 0.00002 -0.00009 -0.00007 2.86549 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 0.000014 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.321359D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.278 -DE/DX = -0.0024 ! ! R2 R(1,3) 2.316 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9883 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2221 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.1845 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00636460 RMS(Int)= 0.00569317 Iteration 2 RMS(Cart)= 0.00001006 RMS(Int)= 0.00569317 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00569317 Iteration 1 RMS(Cart)= 0.00206088 RMS(Int)= 0.00184558 Iteration 2 RMS(Cart)= 0.00066789 RMS(Int)= 0.00203777 Iteration 3 RMS(Cart)= 0.00021652 RMS(Int)= 0.00217138 Iteration 4 RMS(Cart)= 0.00007020 RMS(Int)= 0.00222056 Iteration 5 RMS(Cart)= 0.00002276 RMS(Int)= 0.00223707 Iteration 6 RMS(Cart)= 0.00000738 RMS(Int)= 0.00224247 Iteration 7 RMS(Cart)= 0.00000239 RMS(Int)= 0.00224423 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00224481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017251 -0.000000 -0.288106 2 8 0 -0.014163 -0.000000 3.003744 3 1 0 0.183454 0.000000 2.028634 4 1 0 -0.976724 0.000000 2.999811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.291999 0.000000 3 H 2.322694 0.994933 0.000000 4 H 3.434878 0.962569 1.513009 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 543.9936798 4.0253778 3.9958100 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.3563997037 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.3545226472 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004183 -0.000000 -0.008112 Rot= 1.000000 -0.000000 0.000414 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787963799 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031404 0.000000000 0.003917389 2 8 0.001230512 0.000000000 -0.008900133 3 1 -0.001156298 -0.000000000 0.005089927 4 1 -0.000042810 -0.000000000 -0.000107183 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900133 RMS 0.003205869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004836006 RMS 0.002453574 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 0.08080 R2 -0.04534 0.09618 R3 0.10738 -0.03686 0.29413 R4 -0.03877 0.02441 0.01733 0.56198 A1 0.00068 -0.00190 0.01599 -0.00254 0.15985 A2 -0.05611 0.05265 -0.12226 0.01891 -0.00448 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.27758 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11513 0.15985 0.41073 0.56292 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.83575609D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00670601 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22098 -0.00431 0.00000 0.00000 0.00000 6.22098 R2 4.38926 0.00039 0.00000 0.01527 0.01528 4.40453 R3 1.88015 -0.00484 0.00000 -0.01314 -0.01313 1.86702 R4 1.81899 0.00004 0.00000 0.00004 0.00004 1.81903 A1 1.76666 -0.00019 0.00000 0.00010 0.00010 1.76676 A2 2.87002 0.00016 0.00000 -0.00652 -0.00652 2.86351 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002808 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.012852 0.001800 NO RMS Displacement 0.006708 0.001200 NO Predicted change in Energy=-3.417152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014552 -0.000000 -0.289011 2 8 0 -0.014222 0.000000 3.002863 3 1 0 0.186267 -0.000000 2.035435 4 1 0 -0.976778 -0.000000 2.994795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.292000 0.000000 3 H 2.330779 0.987985 0.000000 4 H 3.430177 0.962590 1.507662 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 542.8656241 4.0254689 3.9958389 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.3776236778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.3757462452 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004354 0.000000 -0.001477 Rot= 1.000000 0.000000 -0.000385 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787998144 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000039297 0.000000000 0.003793061 2 8 0.000009935 -0.000000000 -0.003763898 3 1 0.000028147 0.000000000 -0.000029782 4 1 0.000001215 -0.000000000 0.000000619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793061 RMS 0.001542659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556878 RMS 0.001175441 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= -3.43D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3522D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08115 R2 -0.04560 0.09636 R3 0.10835 -0.03761 0.29666 R4 -0.03880 0.02444 0.01727 0.56198 A1 0.00072 -0.00194 0.01611 -0.00254 0.15986 A2 -0.05711 0.05355 -0.12443 0.01894 -0.00459 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27825 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11429 0.15982 0.41501 0.56293 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00334. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22098 -0.00256 -0.00000 0.00000 0.00000 6.22098 R2 4.40453 -0.00123 -0.00005 0.00004 -0.00001 4.40453 R3 1.86702 -0.00118 0.00004 -0.00000 0.00004 1.86706 R4 1.81903 -0.00000 -0.00000 -0.00000 -0.00000 1.81903 A1 1.76676 0.00000 -0.00000 0.00000 0.00000 1.76676 A2 2.86351 -0.00048 0.00002 -0.00011 -0.00009 2.86342 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.553819D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.292 -DE/DX = -0.0026 ! ! R2 R(1,3) 2.3308 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.988 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2279 -DE/DX = 0.0 ! ! A2 A(1,3,2) 164.0669 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637784 RMS(Int)= 0.00569168 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00569168 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00569168 Iteration 1 RMS(Cart)= 0.00206405 RMS(Int)= 0.00184414 Iteration 2 RMS(Cart)= 0.00066857 RMS(Int)= 0.00203613 Iteration 3 RMS(Cart)= 0.00021662 RMS(Int)= 0.00216952 Iteration 4 RMS(Cart)= 0.00007020 RMS(Int)= 0.00221860 Iteration 5 RMS(Cart)= 0.00002275 RMS(Int)= 0.00223506 Iteration 6 RMS(Cart)= 0.00000737 RMS(Int)= 0.00224045 Iteration 7 RMS(Cart)= 0.00000239 RMS(Int)= 0.00224220 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00224277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017280 0.000000 -0.298331 2 8 0 -0.014788 0.000000 3.007512 3 1 0 0.184687 -0.000000 2.033129 4 1 0 -0.977361 -0.000000 3.001772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.305999 0.000000 3 H 2.337463 0.994593 0.000000 4 H 3.446737 0.962590 1.512820 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 543.4670296 3.9912294 3.9621314 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.2317465036 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.2298809172 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004166 0.000000 -0.008121 Rot= 1.000000 0.000000 0.000411 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787860819 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000035662 -0.000000000 0.004113377 2 8 0.001241565 -0.000000000 -0.009106151 3 1 -0.001163823 0.000000000 0.005100164 4 1 -0.000042080 0.000000000 -0.000107390 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106151 RMS 0.003275720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906867 RMS 0.002506347 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 0.08115 R2 -0.04560 0.09636 R3 0.10835 -0.03761 0.29666 R4 -0.03880 0.02444 0.01727 0.56198 A1 0.00072 -0.00194 0.01611 -0.00254 0.15986 A2 -0.05711 0.05355 -0.12443 0.01894 -0.00459 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27825 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11441 0.15983 0.41477 0.56295 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.84608236D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00677714 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.24743 -0.00444 0.00000 0.00000 0.00000 6.24743 R2 4.41716 0.00033 0.00000 0.01532 0.01533 4.43249 R3 1.87951 -0.00491 0.00000 -0.01312 -0.01311 1.86640 R4 1.81903 0.00004 0.00000 0.00004 0.00004 1.81907 A1 1.76676 -0.00019 0.00000 0.00010 0.00010 1.76686 A2 2.86798 0.00014 0.00000 -0.00666 -0.00666 2.86133 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.012925 0.001800 NO RMS Displacement 0.006779 0.001200 NO Predicted change in Energy=-3.422108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014542 0.000000 -0.299215 2 8 0 -0.014868 0.000000 3.006654 3 1 0 0.187569 -0.000000 2.039968 4 1 0 -0.977426 -0.000000 2.996675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.306000 0.000000 3 H 2.345574 0.987655 0.000000 4 H 3.441932 0.962610 1.507482 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 542.3173565 3.9913300 3.9621694 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.2531274316 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.2512614825 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004404 -0.000000 -0.001443 Rot= 1.000000 -0.000000 -0.000386 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787895218 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042694 -0.000000000 0.003989439 2 8 0.000009702 -0.000000000 -0.003958819 3 1 0.000031580 0.000000000 -0.000031176 4 1 0.000001411 0.000000000 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003989439 RMS 0.001622543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002690290 RMS 0.001236620 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= -3.44D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3721D-02 Trust test= 1.01D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08154 R2 -0.04587 0.09654 R3 0.10942 -0.03844 0.29944 R4 -0.03883 0.02446 0.01720 0.56199 A1 0.00076 -0.00196 0.01622 -0.00255 0.15986 A2 -0.05824 0.05457 -0.12689 0.01898 -0.00472 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.27901 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11343 0.15979 0.41953 0.56296 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00318. Iteration 1 RMS(Cart)= 0.00006418 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.24743 -0.00269 -0.00000 0.00000 0.00000 6.24743 R2 4.43249 -0.00129 -0.00005 0.00005 0.00000 4.43249 R3 1.86640 -0.00124 0.00004 -0.00000 0.00004 1.86644 R4 1.81907 -0.00000 -0.00000 0.00000 -0.00000 1.81907 A1 1.76686 0.00000 -0.00000 -0.00000 -0.00000 1.76686 A2 2.86133 -0.00051 0.00002 -0.00013 -0.00011 2.86122 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.429310D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.306 -DE/DX = -0.0027 ! ! R2 R(1,3) 2.3456 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9877 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2336 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.942 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00639159 RMS(Int)= 0.00569012 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00569012 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00569012 Iteration 1 RMS(Cart)= 0.00206732 RMS(Int)= 0.00184261 Iteration 2 RMS(Cart)= 0.00066926 RMS(Int)= 0.00203439 Iteration 3 RMS(Cart)= 0.00021673 RMS(Int)= 0.00216756 Iteration 4 RMS(Cart)= 0.00007019 RMS(Int)= 0.00221652 Iteration 5 RMS(Cart)= 0.00002273 RMS(Int)= 0.00223294 Iteration 6 RMS(Cart)= 0.00000736 RMS(Int)= 0.00223831 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00224006 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00224062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017270 0.000000 -0.308543 2 8 0 -0.015427 0.000000 3.011296 3 1 0 0.185980 -0.000000 2.037656 4 1 0 -0.978006 -0.000000 3.003673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.319999 0.000000 3 H 2.352256 0.994254 0.000000 4 H 3.458518 0.962610 1.512632 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 542.9182628 3.9575224 3.9288834 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.1082572794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.1064031907 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004154 -0.000000 -0.008132 Rot= 1.000000 -0.000000 0.000408 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787752848 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000039444 -0.000000000 0.004295415 2 8 0.001253762 -0.000000000 -0.009298139 3 1 -0.001172937 0.000000000 0.005110252 4 1 -0.000041381 0.000000000 -0.000107528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009298139 RMS 0.003341447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973480 RMS 0.002556052 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 0.08154 R2 -0.04587 0.09654 R3 0.10942 -0.03844 0.29944 R4 -0.03883 0.02446 0.01720 0.56199 A1 0.00076 -0.00196 0.01622 -0.00255 0.15986 A2 -0.05824 0.05457 -0.12689 0.01898 -0.00472 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.27901 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11355 0.15979 0.41928 0.56298 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85556989D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00685546 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.27389 -0.00457 0.00000 0.00000 0.00000 6.27389 R2 4.44512 0.00027 0.00000 0.01537 0.01538 4.46050 R3 1.87887 -0.00497 0.00000 -0.01310 -0.01309 1.86578 R4 1.81907 0.00004 0.00000 0.00004 0.00004 1.81911 A1 1.76686 -0.00020 0.00000 0.00010 0.00010 1.76696 A2 2.86583 0.00011 0.00000 -0.00681 -0.00681 2.85902 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.013005 0.001800 NO RMS Displacement 0.006858 0.001200 NO Predicted change in Energy=-3.426633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014491 0.000000 -0.309404 2 8 0 -0.015528 0.000000 3.010460 3 1 0 0.188938 -0.000000 2.044538 4 1 0 -0.978083 -0.000000 2.998487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.320000 0.000000 3 H 2.360396 0.987326 0.000000 4 H 3.453599 0.962630 1.507301 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 541.7450237 3.9576333 3.9289311 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.1297943243 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.1279398849 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004460 0.000000 -0.001407 Rot= 1.000000 0.000000 -0.000388 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787787297 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045609 -0.000000000 0.004171665 2 8 0.000010357 -0.000000000 -0.004140281 3 1 0.000033698 0.000000000 -0.000031927 4 1 0.000001554 0.000000000 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.004171665 RMS 0.001696788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814328 RMS 0.001293458 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= -3.44D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3946D-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 0.08195 R2 -0.04617 0.09672 R3 0.11056 -0.03930 0.30241 R4 -0.03886 0.02449 0.01714 0.56199 A1 0.00080 -0.00199 0.01633 -0.00255 0.15986 A2 -0.05946 0.05567 -0.12955 0.01901 -0.00485 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27983 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11247 0.15975 0.42439 0.56300 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00301. Iteration 1 RMS(Cart)= 0.00007167 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.27389 -0.00281 -0.00000 0.00000 0.00000 6.27389 R2 4.46050 -0.00135 -0.00005 0.00005 0.00001 4.46051 R3 1.86578 -0.00129 0.00004 -0.00000 0.00004 1.86581 R4 1.81911 -0.00000 -0.00000 0.00000 -0.00000 1.81911 A1 1.76696 0.00000 -0.00000 -0.00000 -0.00000 1.76696 A2 2.85902 -0.00054 0.00002 -0.00014 -0.00012 2.85890 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 0.000019 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-5.651982D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.32 -DE/DX = -0.0028 ! ! R2 R(1,3) 2.3604 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9873 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2392 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.8098 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00640589 RMS(Int)= 0.00568846 Iteration 2 RMS(Cart)= 0.00001049 RMS(Int)= 0.00568846 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00568846 Iteration 1 RMS(Cart)= 0.00207070 RMS(Int)= 0.00184101 Iteration 2 RMS(Cart)= 0.00066996 RMS(Int)= 0.00203256 Iteration 3 RMS(Cart)= 0.00021683 RMS(Int)= 0.00216549 Iteration 4 RMS(Cart)= 0.00007018 RMS(Int)= 0.00221434 Iteration 5 RMS(Cart)= 0.00002272 RMS(Int)= 0.00223071 Iteration 6 RMS(Cart)= 0.00000735 RMS(Int)= 0.00223606 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00223780 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00223836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017222 0.000000 -0.318739 2 8 0 -0.016079 0.000000 3.015094 3 1 0 0.187336 -0.000000 2.042217 4 1 0 -0.978661 -0.000000 3.005510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.333999 0.000000 3 H 2.367077 0.993915 0.000000 4 H 3.470218 0.962630 1.512443 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 542.3466619 3.9242494 3.8960587 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.9859177915 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.9840752248 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004146 0.000000 -0.008145 Rot= 1.000000 0.000000 0.000406 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787640252 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042752 -0.000000000 0.004463657 2 8 0.001267063 -0.000000000 -0.009476309 3 1 -0.001183589 0.000000000 0.005120259 4 1 -0.000040722 0.000000000 -0.000107607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476309 RMS 0.003402978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035941 RMS 0.002602627 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 0.08195 R2 -0.04617 0.09672 R3 0.11056 -0.03930 0.30241 R4 -0.03886 0.02449 0.01714 0.56199 A1 0.00080 -0.00199 0.01633 -0.00255 0.15986 A2 -0.05946 0.05567 -0.12955 0.01901 -0.00485 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.27983 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11259 0.15975 0.42414 0.56301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.86451302D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00693812 RMS(Int)= 0.00001960 Iteration 2 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.30035 -0.00469 0.00000 0.00000 0.00000 6.30035 R2 4.47313 0.00022 0.00000 0.01543 0.01544 4.48857 R3 1.87823 -0.00504 0.00000 -0.01308 -0.01307 1.86516 R4 1.81911 0.00004 0.00000 0.00004 0.00004 1.81914 A1 1.76696 -0.00020 0.00000 0.00010 0.00010 1.76705 A2 2.86355 0.00009 0.00000 -0.00697 -0.00696 2.85658 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.013091 0.001800 NO RMS Displacement 0.006940 0.001200 NO Predicted change in Energy=-3.430877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014398 0.000000 -0.319577 2 8 0 -0.016202 0.000000 3.014283 3 1 0 0.190371 -0.000000 2.049144 4 1 0 -0.978749 -0.000000 3.000232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.334000 0.000000 3 H 2.375248 0.986998 0.000000 4 H 3.465180 0.962649 1.507120 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 541.1490889 3.9243709 3.8961165 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 37.0076091791 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 37.0057662736 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004520 -0.000000 -0.001369 Rot= 1.000000 -0.000000 -0.000390 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787674748 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000048079 -0.000000000 0.004339864 2 8 0.000011737 -0.000000000 -0.004308267 3 1 0.000034700 0.000000000 -0.000032158 4 1 0.000001643 0.000000000 0.000000562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339864 RMS 0.001765415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002929049 RMS 0.001345982 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= -3.45D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4191D-02 Trust test= 1.01D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08239 R2 -0.04646 0.09690 R3 0.11176 -0.04018 0.30551 R4 -0.03889 0.02451 0.01707 0.56199 A1 0.00084 -0.00201 0.01645 -0.00255 0.15987 A2 -0.06074 0.05681 -0.13232 0.01905 -0.00499 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28069 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11146 0.15971 0.42947 0.56304 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00284. Iteration 1 RMS(Cart)= 0.00007576 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.30035 -0.00293 -0.00000 0.00000 0.00000 6.30035 R2 4.48857 -0.00141 -0.00004 0.00006 0.00001 4.48858 R3 1.86516 -0.00135 0.00004 -0.00000 0.00004 1.86519 R4 1.81914 -0.00000 -0.00000 0.00000 -0.00000 1.81914 A1 1.76705 0.00000 -0.00000 -0.00000 -0.00000 1.76705 A2 2.85658 -0.00056 0.00002 -0.00015 -0.00013 2.85646 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.134159D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.334 -DE/DX = -0.0029 ! ! R2 R(1,3) 2.3752 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.987 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2447 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.6703 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00642073 RMS(Int)= 0.00568672 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00568672 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00568672 Iteration 1 RMS(Cart)= 0.00207419 RMS(Int)= 0.00183931 Iteration 2 RMS(Cart)= 0.00067067 RMS(Int)= 0.00203064 Iteration 3 RMS(Cart)= 0.00021693 RMS(Int)= 0.00216332 Iteration 4 RMS(Cart)= 0.00007017 RMS(Int)= 0.00221204 Iteration 5 RMS(Cart)= 0.00002270 RMS(Int)= 0.00222836 Iteration 6 RMS(Cart)= 0.00000734 RMS(Int)= 0.00223369 Iteration 7 RMS(Cart)= 0.00000238 RMS(Int)= 0.00223542 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00223598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017135 0.000000 -0.328921 2 8 0 -0.016746 0.000000 3.018907 3 1 0 0.188753 -0.000000 2.046813 4 1 0 -0.979325 -0.000000 3.007283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.347999 0.000000 3 H 2.381925 0.993578 0.000000 4 H 3.481837 0.962650 1.512253 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 541.7524934 3.8914029 3.8636503 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.8647131354 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.8628821126 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004142 -0.000000 -0.008160 Rot= 1.000000 -0.000000 0.000404 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787523399 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045624 -0.000000000 0.004618217 2 8 0.001281332 -0.000000000 -0.009640732 3 1 -0.001195610 0.000000000 0.005130156 4 1 -0.000040099 0.000000000 -0.000107642 ------------------------------------------------------------------- Cartesian Forces: Max 0.009640732 RMS 0.003460211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005094236 RMS 0.002645986 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 0.08239 R2 -0.04646 0.09690 R3 0.11176 -0.04018 0.30551 R4 -0.03889 0.02451 0.01707 0.56199 A1 0.00084 -0.00201 0.01645 -0.00255 0.15987 A2 -0.06074 0.05681 -0.13232 0.01905 -0.00499 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28069 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11157 0.15972 0.42921 0.56305 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.87298651D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00702282 RMS(Int)= 0.00002028 Iteration 2 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.32680 -0.00479 0.00000 0.00000 0.00000 6.32680 R2 4.50119 0.00017 0.00000 0.01549 0.01550 4.51669 R3 1.87759 -0.00509 0.00000 -0.01306 -0.01305 1.86454 R4 1.81914 0.00004 0.00000 0.00004 0.00004 1.81918 A1 1.76705 -0.00020 0.00000 0.00010 0.00010 1.76715 A2 2.86115 0.00007 0.00000 -0.00713 -0.00712 2.85403 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.013178 0.001800 NO RMS Displacement 0.007025 0.001200 NO Predicted change in Energy=-3.434881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014267 -0.000000 -0.329735 2 8 0 -0.016892 -0.000000 3.018120 3 1 0 0.191867 0.000000 2.053787 4 1 0 -0.979424 0.000000 3.001911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.348000 0.000000 3 H 2.390129 0.986670 0.000000 4 H 3.476677 0.962669 1.506938 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 540.5307197 3.8915347 3.8637180 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.8865561593 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.8847248105 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004581 -0.000000 -0.001332 Rot= 1.000000 -0.000000 -0.000392 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787557939 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050162 0.000000000 0.004494191 2 8 0.000013635 0.000000000 -0.004462748 3 1 0.000034847 -0.000000000 -0.000032039 4 1 0.000001681 -0.000000000 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004494191 RMS 0.001828452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003034523 RMS 0.001394226 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= -3.45D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4447D-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 0.08284 R2 -0.04676 0.09707 R3 0.11299 -0.04108 0.30869 R4 -0.03891 0.02454 0.01700 0.56199 A1 0.00088 -0.00204 0.01656 -0.00256 0.15987 A2 -0.06203 0.05797 -0.13515 0.01909 -0.00513 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28157 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.11041 0.15968 0.43467 0.56308 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00268. Iteration 1 RMS(Cart)= 0.00007712 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.32680 -0.00303 -0.00000 0.00000 0.00000 6.32680 R2 4.51669 -0.00145 -0.00004 0.00006 0.00002 4.51671 R3 1.86454 -0.00139 0.00003 -0.00000 0.00003 1.86457 R4 1.81918 -0.00000 -0.00000 0.00000 -0.00000 1.81918 A1 1.76715 0.00000 -0.00000 -0.00000 -0.00000 1.76715 A2 2.85403 -0.00059 0.00002 -0.00015 -0.00013 2.85390 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.175316D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.348 -DE/DX = -0.003 ! ! R2 R(1,3) 2.3901 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9867 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2502 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.5238 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00643610 RMS(Int)= 0.00568490 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00568489 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00568489 Iteration 1 RMS(Cart)= 0.00207777 RMS(Int)= 0.00183754 Iteration 2 RMS(Cart)= 0.00067140 RMS(Int)= 0.00202862 Iteration 3 RMS(Cart)= 0.00021702 RMS(Int)= 0.00216104 Iteration 4 RMS(Cart)= 0.00007016 RMS(Int)= 0.00220963 Iteration 5 RMS(Cart)= 0.00002268 RMS(Int)= 0.00222589 Iteration 6 RMS(Cart)= 0.00000733 RMS(Int)= 0.00223120 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00223292 Iteration 8 RMS(Cart)= 0.00000077 RMS(Int)= 0.00223348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.017011 -0.000000 -0.339090 2 8 0 -0.017426 -0.000000 3.022734 3 1 0 0.190230 0.000000 2.051444 4 1 0 -0.979997 0.000000 3.008994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.361999 0.000000 3 H 2.396801 0.993239 0.000000 4 H 3.493378 0.962669 1.512063 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 541.1366826 3.8589750 3.8316506 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.7446277501 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.7428082913 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004140 -0.000000 -0.008176 Rot= 1.000000 -0.000000 0.000403 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787402651 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000048114 0.000000000 0.004759306 2 8 0.001296391 0.000000000 -0.009791488 3 1 -0.001208766 -0.000000000 0.005139827 4 1 -0.000039511 -0.000000000 -0.000107645 ------------------------------------------------------------------- Cartesian Forces: Max 0.009791488 RMS 0.003513062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005148313 RMS 0.002686062 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 0.08284 R2 -0.04676 0.09707 R3 0.11299 -0.04108 0.30869 R4 -0.03891 0.02454 0.01700 0.56199 A1 0.00088 -0.00204 0.01656 -0.00256 0.15987 A2 -0.06203 0.05797 -0.13515 0.01909 -0.00513 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28157 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.11053 0.15968 0.43441 0.56309 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88079099D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00710775 RMS(Int)= 0.00002097 Iteration 2 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.35326 -0.00489 0.00000 0.00000 0.00000 6.35326 R2 4.52930 0.00013 0.00000 0.01556 0.01557 4.54487 R3 1.87695 -0.00515 0.00000 -0.01304 -0.01303 1.86392 R4 1.81918 0.00004 0.00000 0.00004 0.00004 1.81922 A1 1.76715 -0.00020 0.00000 0.00010 0.00010 1.76724 A2 2.85864 0.00005 0.00000 -0.00728 -0.00728 2.85136 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002858 0.000450 NO RMS Force 0.001588 0.000300 NO Maximum Displacement 0.013267 0.001800 NO RMS Displacement 0.007110 0.001200 NO Predicted change in Energy=-3.438551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014099 -0.000000 -0.339880 2 8 0 -0.017595 -0.000000 3.021970 3 1 0 0.193422 0.000000 2.058464 4 1 0 -0.980107 0.000000 3.003528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.362000 0.000000 3 H 2.405039 0.986342 0.000000 4 H 3.488097 0.962689 1.506756 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 539.8914774 3.8591166 3.8317277 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.7666185662 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.7647987957 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004640 -0.000000 -0.001294 Rot= 1.000000 -0.000000 -0.000394 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787437231 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051929 0.000000000 0.004634977 2 8 0.000015857 0.000000000 -0.004603875 3 1 0.000034394 -0.000000000 -0.000031739 4 1 0.000001678 -0.000000000 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.004634977 RMS 0.001885997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003130934 RMS 0.001438278 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4709D-02 Trust test= 1.01D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08328 R2 -0.04706 0.09723 R3 0.11423 -0.04197 0.31192 R4 -0.03894 0.02456 0.01693 0.56199 A1 0.00092 -0.00206 0.01668 -0.00256 0.15987 A2 -0.06333 0.05913 -0.13799 0.01913 -0.00527 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28245 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10935 0.15964 0.43992 0.56312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00255. Iteration 1 RMS(Cart)= 0.00007644 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.35326 -0.00313 -0.00000 0.00000 0.00000 6.35326 R2 4.54487 -0.00150 -0.00004 0.00006 0.00002 4.54488 R3 1.86392 -0.00144 0.00003 -0.00000 0.00003 1.86395 R4 1.81922 -0.00000 -0.00000 0.00000 -0.00000 1.81922 A1 1.76724 0.00000 -0.00000 -0.00000 -0.00000 1.76724 A2 2.85136 -0.00061 0.00002 -0.00014 -0.00013 2.85123 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.419943D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.362 -DE/DX = -0.0031 ! ! R2 R(1,3) 2.405 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9863 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2556 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.3707 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00645198 RMS(Int)= 0.00568298 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00568298 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00568298 Iteration 1 RMS(Cart)= 0.00208145 RMS(Int)= 0.00183568 Iteration 2 RMS(Cart)= 0.00067213 RMS(Int)= 0.00202650 Iteration 3 RMS(Cart)= 0.00021712 RMS(Int)= 0.00215865 Iteration 4 RMS(Cart)= 0.00007014 RMS(Int)= 0.00220711 Iteration 5 RMS(Cart)= 0.00002266 RMS(Int)= 0.00222331 Iteration 6 RMS(Cart)= 0.00000732 RMS(Int)= 0.00222860 Iteration 7 RMS(Cart)= 0.00000237 RMS(Int)= 0.00223031 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00223087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016851 -0.000000 -0.349245 2 8 0 -0.018120 -0.000000 3.026573 3 1 0 0.191764 0.000000 2.056108 4 1 0 -0.980677 0.000000 3.010646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.375999 0.000000 3 H 2.411705 0.992901 0.000000 4 H 3.504844 0.962689 1.511873 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 540.5005524 3.8269581 3.8000522 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.6256452098 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.6238373339 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004142 0.000000 -0.008193 Rot= 1.000000 0.000000 0.000401 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787278358 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050282 0.000000000 0.004887360 2 8 0.001312057 0.000000000 -0.009928816 3 1 -0.001222827 -0.000000000 0.005149081 4 1 -0.000038948 -0.000000000 -0.000107626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009928816 RMS 0.003561521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005198145 RMS 0.002722842 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 0.08328 R2 -0.04706 0.09723 R3 0.11423 -0.04197 0.31192 R4 -0.03894 0.02456 0.01693 0.56199 A1 0.00092 -0.00206 0.01668 -0.00256 0.15987 A2 -0.06333 0.05913 -0.13799 0.01913 -0.00527 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28245 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10947 0.15965 0.43965 0.56313 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88742825D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00719141 RMS(Int)= 0.00002166 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.37971 -0.00498 0.00000 0.00000 0.00000 6.37971 R2 4.55746 0.00009 0.00000 0.01562 0.01563 4.57309 R3 1.87631 -0.00520 0.00000 -0.01303 -0.01301 1.86330 R4 1.81922 0.00004 0.00000 0.00004 0.00004 1.81925 A1 1.76724 -0.00019 0.00000 0.00010 0.00010 1.76734 A2 2.85601 0.00004 0.00000 -0.00744 -0.00743 2.84858 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002869 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.013355 0.001800 NO RMS Displacement 0.007193 0.001200 NO Predicted change in Energy=-3.441639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013896 -0.000000 -0.350014 2 8 0 -0.018312 -0.000000 3.025832 3 1 0 0.195030 0.000000 2.063175 4 1 0 -0.980796 0.000000 3.005088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.376000 0.000000 3 H 2.419977 0.986014 0.000000 4 H 3.499445 0.962708 1.506575 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 539.2331457 3.8271089 3.8001381 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.6477785152 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.6459703437 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004697 -0.000000 -0.001258 Rot= 1.000000 -0.000000 -0.000396 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787312971 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000053439 0.000000000 0.004762834 2 8 0.000018266 0.000000000 -0.004732132 3 1 0.000033527 -0.000000000 -0.000031381 4 1 0.000001646 -0.000000000 0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762834 RMS 0.001938276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218669 RMS 0.001478320 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.4968D-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 0.08372 R2 -0.04734 0.09738 R3 0.11546 -0.04286 0.31518 R4 -0.03897 0.02458 0.01687 0.56199 A1 0.00096 -0.00209 0.01681 -0.00256 0.15988 A2 -0.06461 0.06028 -0.14081 0.01916 -0.00541 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28333 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10830 0.15961 0.44517 0.56317 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00246. Iteration 1 RMS(Cart)= 0.00007421 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.37971 -0.00322 -0.00000 0.00000 0.00000 6.37972 R2 4.57309 -0.00154 -0.00004 0.00006 0.00002 4.57311 R3 1.86330 -0.00147 0.00003 -0.00000 0.00003 1.86333 R4 1.81925 -0.00000 -0.00000 0.00000 0.00000 1.81925 A1 1.76734 0.00000 -0.00000 -0.00000 -0.00000 1.76734 A2 2.84858 -0.00063 0.00002 -0.00014 -0.00012 2.84846 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 0.000019 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.301394D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.376 -DE/DX = -0.0032 ! ! R2 R(1,3) 2.42 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.986 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2611 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.2116 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00646834 RMS(Int)= 0.00568098 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00568098 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00568098 Iteration 1 RMS(Cart)= 0.00208522 RMS(Int)= 0.00183374 Iteration 2 RMS(Cart)= 0.00067287 RMS(Int)= 0.00202430 Iteration 3 RMS(Cart)= 0.00021720 RMS(Int)= 0.00215616 Iteration 4 RMS(Cart)= 0.00007012 RMS(Int)= 0.00220448 Iteration 5 RMS(Cart)= 0.00002264 RMS(Int)= 0.00222062 Iteration 6 RMS(Cart)= 0.00000731 RMS(Int)= 0.00222589 Iteration 7 RMS(Cart)= 0.00000236 RMS(Int)= 0.00222759 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00222814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016658 -0.000000 -0.359390 2 8 0 -0.018827 -0.000000 3.030424 3 1 0 0.193350 0.000000 2.060805 4 1 0 -0.981363 0.000000 3.012243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.389999 0.000000 3 H 2.426636 0.992562 0.000000 4 H 3.516241 0.962708 1.511683 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 539.8457169 3.7953445 3.7688479 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.5077479012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5059516260 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004145 0.000000 -0.008211 Rot= 1.000000 0.000000 0.000399 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787150854 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052177 0.000000000 0.005003119 2 8 0.001328196 0.000000000 -0.010053257 3 1 -0.001237618 -0.000000000 0.005157725 4 1 -0.000038401 -0.000000000 -0.000107587 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053257 RMS 0.003605700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005243811 RMS 0.002756410 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 0.08372 R2 -0.04734 0.09738 R3 0.11546 -0.04286 0.31518 R4 -0.03897 0.02458 0.01687 0.56199 A1 0.00096 -0.00209 0.01681 -0.00256 0.15988 A2 -0.06461 0.06028 -0.14081 0.01916 -0.00541 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28333 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10842 0.15961 0.44490 0.56318 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.89223674D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00727243 RMS(Int)= 0.00002234 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00000531 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000531 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40617 -0.00506 0.00000 0.00000 0.00000 6.40617 R2 4.58568 0.00006 0.00000 0.01568 0.01569 4.60137 R3 1.87567 -0.00524 0.00000 -0.01301 -0.01299 1.86268 R4 1.81925 0.00004 0.00000 0.00004 0.00004 1.81929 A1 1.76734 -0.00019 0.00000 0.00010 0.00010 1.76744 A2 2.85329 0.00003 0.00000 -0.00758 -0.00758 2.84571 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002880 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.013439 0.001800 NO RMS Displacement 0.007274 0.001200 NO Predicted change in Energy=-3.443819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013663 -0.000000 -0.360136 2 8 0 -0.019041 -0.000000 3.029706 3 1 0 0.196688 0.000000 2.067917 4 1 0 -0.981491 0.000000 3.006595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.390000 0.000000 3 H 2.434941 0.985686 0.000000 4 H 3.510728 0.962727 1.506394 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 538.5577166 3.7955036 3.7689419 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.5300166485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.5282200961 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004750 -0.000000 -0.001223 Rot= 1.000000 -0.000000 -0.000397 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787185488 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000054731 0.000000000 0.004878688 2 8 0.000020813 0.000000000 -0.004848419 3 1 0.000032325 -0.000000000 -0.000030990 4 1 0.000001594 -0.000000000 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878688 RMS 0.001985661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298346 RMS 0.001514637 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5217D-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 0.08414 R2 -0.04762 0.09753 R3 0.11667 -0.04375 0.31843 R4 -0.03899 0.02460 0.01681 0.56199 A1 0.00100 -0.00212 0.01693 -0.00256 0.15988 A2 -0.06587 0.06140 -0.14358 0.01920 -0.00555 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28421 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10728 0.15958 0.45039 0.56322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00242. Iteration 1 RMS(Cart)= 0.00007065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40617 -0.00330 -0.00000 0.00000 0.00000 6.40617 R2 4.60137 -0.00157 -0.00004 0.00005 0.00002 4.60139 R3 1.86268 -0.00151 0.00003 -0.00000 0.00003 1.86271 R4 1.81929 -0.00000 -0.00000 0.00000 0.00000 1.81929 A1 1.76744 0.00000 -0.00000 -0.00000 -0.00000 1.76743 A2 2.84571 -0.00065 0.00002 -0.00013 -0.00012 2.84559 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 0.000019 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.232609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.39 -DE/DX = -0.0033 ! ! R2 R(1,3) 2.4349 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9857 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2667 -DE/DX = 0.0 ! ! A2 A(1,3,2) 163.0471 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00648516 RMS(Int)= 0.00567891 Iteration 2 RMS(Cart)= 0.00001127 RMS(Int)= 0.00567890 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00567890 Iteration 1 RMS(Cart)= 0.00208907 RMS(Int)= 0.00183173 Iteration 2 RMS(Cart)= 0.00067362 RMS(Int)= 0.00202201 Iteration 3 RMS(Cart)= 0.00021729 RMS(Int)= 0.00215358 Iteration 4 RMS(Cart)= 0.00007010 RMS(Int)= 0.00220175 Iteration 5 RMS(Cart)= 0.00002261 RMS(Int)= 0.00221783 Iteration 6 RMS(Cart)= 0.00000730 RMS(Int)= 0.00222307 Iteration 7 RMS(Cart)= 0.00000235 RMS(Int)= 0.00222477 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00222531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016435 -0.000000 -0.369524 2 8 0 -0.019546 -0.000000 3.034286 3 1 0 0.194983 0.000000 2.065531 4 1 0 -0.982055 0.000000 3.013789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.403999 0.000000 3 H 2.441592 0.992224 0.000000 4 H 3.527576 0.962727 1.511493 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 539.1740864 3.7641266 3.7380304 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.3909168195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.3891321619 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004150 -0.000000 -0.008229 Rot= 1.000000 -0.000000 0.000398 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787020440 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000053825 0.000000000 0.005107614 2 8 0.001344738 0.000000000 -0.010165697 3 1 -0.001253050 -0.000000000 0.005165614 4 1 -0.000037863 -0.000000000 -0.000107531 ------------------------------------------------------------------- Cartesian Forces: Max 0.010165697 RMS 0.003645854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005285536 RMS 0.002786954 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 0.08414 R2 -0.04762 0.09753 R3 0.11667 -0.04375 0.31843 R4 -0.03899 0.02460 0.01681 0.56199 A1 0.00100 -0.00212 0.01693 -0.00256 0.15988 A2 -0.06587 0.06140 -0.14358 0.01920 -0.00555 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.28421 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10740 0.15959 0.45011 0.56323 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.89456201D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00734934 RMS(Int)= 0.00002300 Iteration 2 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.43263 -0.00514 0.00000 0.00000 0.00000 6.43263 R2 4.61394 0.00003 0.00000 0.01574 0.01575 4.62969 R3 1.87503 -0.00529 0.00000 -0.01298 -0.01297 1.86206 R4 1.81929 0.00004 0.00000 0.00004 0.00004 1.81933 A1 1.76744 -0.00019 0.00000 0.00010 0.00010 1.76754 A2 2.85047 0.00002 0.00000 -0.00772 -0.00772 2.84275 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.013520 0.001800 NO RMS Displacement 0.007351 0.001200 NO Predicted change in Energy=-3.444764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013403 -0.000000 -0.370249 2 8 0 -0.019783 -0.000000 3.033589 3 1 0 0.198388 0.000000 2.072685 4 1 0 -0.982190 0.000000 3.008057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.403999 0.000000 3 H 2.449928 0.985360 0.000000 4 H 3.521953 0.962746 1.506215 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 537.8674896 3.7642932 3.7381317 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.4133121638 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.4115272497 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004799 -0.000000 -0.001190 Rot= 1.000000 -0.000000 -0.000399 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.787055083 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000055820 0.000000000 0.004983711 2 8 0.000023534 0.000000000 -0.004953995 3 1 0.000030759 -0.000000000 -0.000030486 4 1 0.000001527 -0.000000000 0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983711 RMS 0.002028649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370776 RMS 0.001547603 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5448D-02 Trust test= 1.01D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08454 R2 -0.04788 0.09768 R3 0.11785 -0.04463 0.32165 R4 -0.03901 0.02461 0.01676 0.56199 A1 0.00105 -0.00214 0.01706 -0.00257 0.15989 A2 -0.06708 0.06249 -0.14628 0.01923 -0.00568 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28506 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10629 0.15955 0.45551 0.56327 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00241. Iteration 1 RMS(Cart)= 0.00006577 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.43263 -0.00337 -0.00000 0.00000 0.00000 6.43263 R2 4.62969 -0.00161 -0.00004 0.00005 0.00001 4.62971 R3 1.86206 -0.00154 0.00003 -0.00000 0.00003 1.86209 R4 1.81933 -0.00000 -0.00000 0.00000 0.00000 1.81933 A1 1.76754 0.00000 -0.00000 -0.00000 -0.00000 1.76753 A2 2.84275 -0.00067 0.00002 -0.00013 -0.00011 2.84264 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 0.000110 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-1.148478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.404 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.4499 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9854 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9627 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2723 -DE/DX = 0.0 ! ! A2 A(1,3,2) 162.8777 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00650239 RMS(Int)= 0.00567675 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00567675 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00567675 Iteration 1 RMS(Cart)= 0.00209299 RMS(Int)= 0.00182965 Iteration 2 RMS(Cart)= 0.00067437 RMS(Int)= 0.00201964 Iteration 3 RMS(Cart)= 0.00021736 RMS(Int)= 0.00215090 Iteration 4 RMS(Cart)= 0.00007007 RMS(Int)= 0.00219892 Iteration 5 RMS(Cart)= 0.00002259 RMS(Int)= 0.00221494 Iteration 6 RMS(Cart)= 0.00000728 RMS(Int)= 0.00222016 Iteration 7 RMS(Cart)= 0.00000235 RMS(Int)= 0.00222184 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00222239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.016186 -0.000000 -0.379648 2 8 0 -0.020276 -0.000000 3.038156 3 1 0 0.196658 0.000000 2.070283 4 1 0 -0.982751 0.000000 3.015291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.417999 0.000000 3 H 2.456569 0.991887 0.000000 4 H 3.538855 0.962746 1.511306 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 538.4879471 3.7332970 3.7075925 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.2751316399 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.2733586163 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004156 0.000000 -0.008248 Rot= 1.000000 0.000000 0.000397 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786887387 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000055229 0.000000000 0.005202061 2 8 0.001361666 0.000000000 -0.010267308 3 1 -0.001269107 -0.000000000 0.005172703 4 1 -0.000037329 -0.000000000 -0.000107456 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267308 RMS 0.003682353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005323687 RMS 0.002814749 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 0.08454 R2 -0.04788 0.09768 R3 0.11785 -0.04463 0.32165 R4 -0.03901 0.02461 0.01676 0.56199 A1 0.00105 -0.00214 0.01706 -0.00257 0.15989 A2 -0.06708 0.06249 -0.14628 0.01923 -0.00568 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28506 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10641 0.15956 0.45522 0.56328 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.89399091D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00742057 RMS(Int)= 0.00002362 Iteration 2 RMS(Cart)= 0.00002287 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.45908 -0.00520 0.00000 0.00000 -0.00000 6.45908 R2 4.64224 0.00000 0.00000 0.01579 0.01581 4.65805 R3 1.87440 -0.00532 0.00000 -0.01296 -0.01294 1.86145 R4 1.81933 0.00004 0.00000 0.00004 0.00004 1.81936 A1 1.76754 -0.00019 0.00000 0.00010 0.00010 1.76764 A2 2.84757 0.00001 0.00000 -0.00785 -0.00784 2.83973 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.013594 0.001800 NO RMS Displacement 0.007422 0.001200 NO Predicted change in Energy=-3.444273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013120 -0.000000 -0.380354 2 8 0 -0.020534 -0.000000 3.037480 3 1 0 0.200125 0.000000 2.077476 4 1 0 -0.982892 0.000000 3.009479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.417999 0.000000 3 H 2.464934 0.985037 0.000000 4 H 3.533130 0.962765 1.506041 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 537.1651841 3.7334700 3.7077003 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.2976433554 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.2958700987 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004842 0.000000 -0.001158 Rot= 1.000000 0.000000 -0.000399 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786922024 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000056703 0.000000000 0.005079167 2 8 0.000026509 0.000000000 -0.005050279 3 1 0.000028748 -0.000000000 -0.000029711 4 1 0.000001446 -0.000000000 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005079167 RMS 0.002067786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436850 RMS 0.001577629 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5654D-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 0.08490 R2 -0.04813 0.09783 R3 0.11898 -0.04548 0.32480 R4 -0.03903 0.02463 0.01672 0.56199 A1 0.00109 -0.00217 0.01719 -0.00257 0.15989 A2 -0.06824 0.06352 -0.14886 0.01926 -0.00581 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28588 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10535 0.15953 0.46048 0.56332 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00240. Iteration 1 RMS(Cart)= 0.00005948 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.45908 -0.00344 0.00000 0.00000 0.00000 6.45908 R2 4.65805 -0.00164 -0.00004 0.00005 0.00001 4.65806 R3 1.86145 -0.00157 0.00003 -0.00000 0.00003 1.86148 R4 1.81936 -0.00000 -0.00000 0.00000 0.00000 1.81936 A1 1.76764 0.00000 -0.00000 -0.00000 -0.00000 1.76764 A2 2.83973 -0.00068 0.00002 -0.00012 -0.00010 2.83963 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000101 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.602749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.418 -DE/DX = -0.0034 ! ! R2 R(1,3) 2.4649 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.985 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2781 -DE/DX = 0.0 ! ! A2 A(1,3,2) 162.7043 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00651997 RMS(Int)= 0.00567453 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00567453 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00567453 Iteration 1 RMS(Cart)= 0.00209696 RMS(Int)= 0.00182750 Iteration 2 RMS(Cart)= 0.00067512 RMS(Int)= 0.00201720 Iteration 3 RMS(Cart)= 0.00021744 RMS(Int)= 0.00214815 Iteration 4 RMS(Cart)= 0.00007004 RMS(Int)= 0.00219601 Iteration 5 RMS(Cart)= 0.00002256 RMS(Int)= 0.00221196 Iteration 6 RMS(Cart)= 0.00000727 RMS(Int)= 0.00221715 Iteration 7 RMS(Cart)= 0.00000234 RMS(Int)= 0.00221883 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00221937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015916 -0.000000 -0.389766 2 8 0 -0.021016 -0.000000 3.042035 3 1 0 0.198368 0.000000 2.075056 4 1 0 -0.983450 0.000000 3.016756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.431999 0.000000 3 H 2.471566 0.991553 0.000000 4 H 3.550088 0.962765 1.511123 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 537.7900336 3.7028481 3.6775272 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.1603712854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.1586099118 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004164 -0.000000 -0.008268 Rot= 1.000000 -0.000000 0.000396 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786751928 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000056388 0.000000000 0.005287688 2 8 0.001378985 0.000000000 -0.010359379 3 1 -0.001285795 -0.000000000 0.005179056 4 1 -0.000036803 -0.000000000 -0.000107366 ------------------------------------------------------------------- Cartesian Forces: Max 0.010359379 RMS 0.003715619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005358707 RMS 0.002840114 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 0.08490 R2 -0.04813 0.09783 R3 0.11898 -0.04548 0.32480 R4 -0.03903 0.02463 0.01672 0.56199 A1 0.00109 -0.00217 0.01719 -0.00257 0.15989 A2 -0.06824 0.06352 -0.14886 0.01926 -0.00581 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28588 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10547 0.15953 0.46019 0.56333 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.89052931D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00748465 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.48554 -0.00526 0.00000 0.00000 -0.00000 6.48554 R2 4.67058 -0.00002 0.00000 0.01584 0.01585 4.68643 R3 1.87376 -0.00536 0.00000 -0.01293 -0.01292 1.86085 R4 1.81936 0.00004 0.00000 0.00004 0.00004 1.81940 A1 1.76764 -0.00019 0.00000 0.00010 0.00010 1.76774 A2 2.84461 -0.00000 0.00000 -0.00796 -0.00796 2.83665 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002913 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.013660 0.001800 NO RMS Displacement 0.007486 0.001200 NO Predicted change in Energy=-3.442352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012820 -0.000000 -0.390452 2 8 0 -0.021295 -0.000000 3.041378 3 1 0 0.201889 0.000000 2.082285 4 1 0 -0.983596 0.000000 3.010872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.431999 0.000000 3 H 2.479955 0.984718 0.000000 4 H 3.544270 0.962784 1.505871 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 536.4539521 3.7030263 3.6776403 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.1829885847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.1812270044 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004878 0.000000 -0.001129 Rot= 1.000000 0.000000 -0.000399 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786786545 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057384 0.000000000 0.005166228 2 8 0.000029799 0.000000000 -0.005138586 3 1 0.000026238 -0.000000000 -0.000028522 4 1 0.000001347 -0.000000000 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166228 RMS 0.002103582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003497393 RMS 0.001605098 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5828D-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 0.08522 R2 -0.04835 0.09796 R3 0.12004 -0.04630 0.32784 R4 -0.03904 0.02464 0.01669 0.56199 A1 0.00113 -0.00221 0.01732 -0.00257 0.15990 A2 -0.06932 0.06450 -0.15130 0.01929 -0.00593 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28666 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10447 0.15951 0.46523 0.56337 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00239. Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.48554 -0.00350 0.00000 0.00000 0.00000 6.48554 R2 4.68643 -0.00166 -0.00004 0.00004 0.00001 4.68644 R3 1.86085 -0.00160 0.00003 -0.00000 0.00003 1.86088 R4 1.81940 -0.00000 -0.00000 0.00000 0.00000 1.81940 A1 1.76774 0.00000 -0.00000 0.00000 0.00000 1.76774 A2 2.83665 -0.00070 0.00002 -0.00011 -0.00009 2.83656 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.074337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.432 -DE/DX = -0.0035 ! ! R2 R(1,3) 2.48 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9847 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.284 -DE/DX = 0.0 ! ! A2 A(1,3,2) 162.5279 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00653784 RMS(Int)= 0.00567225 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00567225 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00567225 Iteration 1 RMS(Cart)= 0.00210098 RMS(Int)= 0.00182530 Iteration 2 RMS(Cart)= 0.00067587 RMS(Int)= 0.00201469 Iteration 3 RMS(Cart)= 0.00021750 RMS(Int)= 0.00214532 Iteration 4 RMS(Cart)= 0.00007000 RMS(Int)= 0.00219302 Iteration 5 RMS(Cart)= 0.00002253 RMS(Int)= 0.00220891 Iteration 6 RMS(Cart)= 0.00000725 RMS(Int)= 0.00221408 Iteration 7 RMS(Cart)= 0.00000233 RMS(Int)= 0.00221574 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00221628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015629 -0.000000 -0.399877 2 8 0 -0.021765 -0.000000 3.045919 3 1 0 0.200105 0.000000 2.079847 4 1 0 -0.984150 0.000000 3.018193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.445999 0.000000 3 H 2.486576 0.991223 0.000000 4 H 3.561287 0.962784 1.510945 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 537.0834844 3.6727724 3.6478272 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.0466147682 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.0448650607 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004173 0.000000 -0.008288 Rot= 1.000000 0.000000 0.000395 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786614268 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057311 0.000000000 0.005365570 2 8 0.001396677 0.000000000 -0.010443101 3 1 -0.001303079 -0.000000000 0.005184796 4 1 -0.000036286 -0.000000000 -0.000107265 ------------------------------------------------------------------- Cartesian Forces: Max 0.010443101 RMS 0.003746049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005391021 RMS 0.002863346 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 0.08522 R2 -0.04835 0.09796 R3 0.12004 -0.04630 0.32784 R4 -0.03904 0.02464 0.01669 0.56199 A1 0.00113 -0.00221 0.01732 -0.00257 0.15990 A2 -0.06932 0.06450 -0.15130 0.01929 -0.00593 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28666 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10460 0.15951 0.46493 0.56339 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.88458749D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00754044 RMS(Int)= 0.00002471 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51200 -0.00532 0.00000 0.00000 -0.00000 6.51200 R2 4.69895 -0.00005 0.00000 0.01588 0.01589 4.71484 R3 1.87314 -0.00539 0.00000 -0.01290 -0.01288 1.86026 R4 1.81940 0.00004 0.00000 0.00003 0.00003 1.81943 A1 1.76774 -0.00019 0.00000 0.00011 0.00011 1.76785 A2 2.84159 -0.00001 0.00000 -0.00806 -0.00806 2.83353 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002925 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.013717 0.001800 NO RMS Displacement 0.007542 0.001200 NO Predicted change in Energy=-3.439210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012508 -0.000000 -0.400547 2 8 0 -0.022063 -0.000000 3.045279 3 1 0 0.203671 0.000000 2.087105 4 1 0 -0.984299 0.000000 3.012245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.445999 0.000000 3 H 2.494986 0.984405 0.000000 4 H 3.555387 0.962803 1.505707 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 535.7372531 3.6729544 3.6479445 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 36.0693272706 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 36.0675773863 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004906 0.000000 -0.001102 Rot= 1.000000 0.000000 -0.000399 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786648853 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057882 0.000000000 0.005245842 2 8 0.000033390 0.000000000 -0.005219906 3 1 0.000023260 -0.000000000 -0.000026871 4 1 0.000001233 -0.000000000 0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.005245842 RMS 0.002136430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003553057 RMS 0.001630309 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= -3.46D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5969D-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 0.08550 R2 -0.04855 0.09809 R3 0.12102 -0.04707 0.33073 R4 -0.03905 0.02464 0.01666 0.56199 A1 0.00118 -0.00224 0.01746 -0.00257 0.15990 A2 -0.07031 0.06539 -0.15356 0.01931 -0.00605 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28739 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10367 0.15949 0.46969 0.56342 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00235. Iteration 1 RMS(Cart)= 0.00004304 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.51200 -0.00355 0.00000 0.00000 0.00000 6.51200 R2 4.71484 -0.00169 -0.00004 0.00004 0.00000 4.71484 R3 1.86026 -0.00162 0.00003 -0.00000 0.00003 1.86029 R4 1.81943 -0.00000 -0.00000 0.00000 -0.00000 1.81943 A1 1.76785 0.00000 -0.00000 0.00000 0.00000 1.76785 A2 2.83353 -0.00071 0.00002 -0.00009 -0.00007 2.83346 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.537481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.446 -DE/DX = -0.0036 ! ! R2 R(1,3) 2.495 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9844 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2902 -DE/DX = 0.0 ! ! A2 A(1,3,2) 162.3493 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00655593 RMS(Int)= 0.00566992 Iteration 2 RMS(Cart)= 0.00001192 RMS(Int)= 0.00566992 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00566992 Iteration 1 RMS(Cart)= 0.00210502 RMS(Int)= 0.00182306 Iteration 2 RMS(Cart)= 0.00067661 RMS(Int)= 0.00201214 Iteration 3 RMS(Cart)= 0.00021756 RMS(Int)= 0.00214244 Iteration 4 RMS(Cart)= 0.00006997 RMS(Int)= 0.00218998 Iteration 5 RMS(Cart)= 0.00002250 RMS(Int)= 0.00220580 Iteration 6 RMS(Cart)= 0.00000724 RMS(Int)= 0.00221094 Iteration 7 RMS(Cart)= 0.00000233 RMS(Int)= 0.00221259 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00221313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015331 -0.000000 -0.409985 2 8 0 -0.022521 -0.000000 3.049807 3 1 0 0.201858 0.000000 2.084648 4 1 0 -0.984850 0.000000 3.019612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.459999 0.000000 3 H 2.501597 0.990897 0.000000 4 H 3.572464 0.962803 1.510772 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 536.3716877 3.6430625 3.6184856 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.9338420222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.9321039970 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004184 0.000000 -0.008309 Rot= 1.000000 0.000000 0.000394 -0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786474589 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058028 0.000000000 0.005436528 2 8 0.001414661 0.000000000 -0.010519416 3 1 -0.001320850 -0.000000000 0.005190047 4 1 -0.000035783 -0.000000000 -0.000107160 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519416 RMS 0.003773952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005420951 RMS 0.002884678 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 0.08550 R2 -0.04855 0.09809 R3 0.12102 -0.04707 0.33073 R4 -0.03905 0.02464 0.01666 0.56199 A1 0.00118 -0.00224 0.01746 -0.00257 0.15990 A2 -0.07031 0.06539 -0.15356 0.01931 -0.00605 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28739 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10379 0.15950 0.46939 0.56344 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.87681402D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00758733 RMS(Int)= 0.00002516 Iteration 2 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53845 -0.00537 0.00000 0.00000 -0.00000 6.53845 R2 4.72733 -0.00007 0.00000 0.01591 0.01593 4.74326 R3 1.87252 -0.00542 0.00000 -0.01287 -0.01285 1.85967 R4 1.81943 0.00004 0.00000 0.00003 0.00003 1.81947 A1 1.76785 -0.00019 0.00000 0.00011 0.00011 1.76796 A2 2.83854 -0.00002 0.00000 -0.00815 -0.00814 2.83040 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.001621 0.000300 NO Maximum Displacement 0.013765 0.001800 NO RMS Displacement 0.007589 0.001200 NO Predicted change in Energy=-3.435173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012191 0.000000 -0.410641 2 8 0 -0.022836 0.000000 3.049182 3 1 0 0.205462 -0.000000 2.091932 4 1 0 -0.985000 -0.000000 3.013609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.459999 0.000000 3 H 2.510025 0.984096 0.000000 4 H 3.566493 0.962821 1.505552 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 535.0186244 3.6432469 3.6186058 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.9566404917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.9549023229 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004926 0.000000 -0.001079 Rot= 1.000000 0.000000 -0.000398 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786509134 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058240 -0.000000000 0.005318683 2 8 0.000037188 -0.000000000 -0.005294836 3 1 0.000019948 0.000000000 -0.000024832 4 1 0.000001105 0.000000000 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318683 RMS 0.002166592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003604275 RMS 0.001653466 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= -3.45D-05 DEPred=-3.44D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6075D-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 0.08574 R2 -0.04871 0.09819 R3 0.12190 -0.04778 0.33344 R4 -0.03905 0.02465 0.01664 0.56199 A1 0.00122 -0.00227 0.01760 -0.00257 0.15991 A2 -0.07120 0.06620 -0.15561 0.01933 -0.00615 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28805 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10294 0.15948 0.47382 0.56347 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53845 -0.00360 0.00000 0.00000 0.00000 6.53845 R2 4.74326 -0.00171 -0.00004 0.00003 -0.00000 4.74326 R3 1.85967 -0.00164 0.00003 -0.00000 0.00003 1.85970 R4 1.81947 -0.00000 -0.00000 -0.00000 -0.00000 1.81947 A1 1.76796 0.00000 -0.00000 0.00000 0.00000 1.76796 A2 2.83040 -0.00073 0.00002 -0.00008 -0.00006 2.83034 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 0.000060 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.958540D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.46 -DE/DX = -0.0036 ! ! R2 R(1,3) 2.51 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9841 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.2967 -DE/DX = 0.0 ! ! A2 A(1,3,2) 162.1698 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00657417 RMS(Int)= 0.00566755 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00566755 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00566755 Iteration 1 RMS(Cart)= 0.00210907 RMS(Int)= 0.00182078 Iteration 2 RMS(Cart)= 0.00067735 RMS(Int)= 0.00200954 Iteration 3 RMS(Cart)= 0.00021762 RMS(Int)= 0.00213951 Iteration 4 RMS(Cart)= 0.00006993 RMS(Int)= 0.00218688 Iteration 5 RMS(Cart)= 0.00002247 RMS(Int)= 0.00220264 Iteration 6 RMS(Cart)= 0.00000722 RMS(Int)= 0.00220775 Iteration 7 RMS(Cart)= 0.00000232 RMS(Int)= 0.00220940 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00220993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.015027 0.000000 -0.420092 2 8 0 -0.023281 0.000000 3.053696 3 1 0 0.203620 -0.000000 2.089456 4 1 0 -0.985548 -0.000000 3.021022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.473999 0.000000 3 H 2.516625 0.990577 0.000000 4 H 3.583631 0.962821 1.510607 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 535.6580495 3.6137111 3.5894952 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.8220344365 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.8203081102 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004195 -0.000000 -0.008330 Rot= 1.000000 -0.000000 0.000392 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786333061 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058586 -0.000000000 0.005501116 2 8 0.001432798 -0.000000000 -0.010588952 3 1 -0.001338919 0.000000000 0.005194895 4 1 -0.000035293 0.000000000 -0.000107059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010588952 RMS 0.003799527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005448688 RMS 0.002904258 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 0.08574 R2 -0.04871 0.09819 R3 0.12190 -0.04778 0.33344 R4 -0.03905 0.02465 0.01664 0.56199 A1 0.00122 -0.00227 0.01760 -0.00257 0.15991 A2 -0.07120 0.06620 -0.15561 0.01933 -0.00615 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28805 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10307 0.15948 0.47350 0.56349 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.86790290D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00762531 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000630 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.56491 -0.00541 0.00000 0.00000 -0.00000 6.56491 R2 4.75573 -0.00009 0.00000 0.01594 0.01595 4.77168 R3 1.87192 -0.00545 0.00000 -0.01283 -0.01282 1.85910 R4 1.81947 0.00004 0.00000 0.00003 0.00003 1.81950 A1 1.76797 -0.00019 0.00000 0.00012 0.00012 1.76808 A2 2.83547 -0.00002 0.00000 -0.00821 -0.00821 2.82726 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002947 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.013804 0.001800 NO RMS Displacement 0.007626 0.001200 NO Predicted change in Energy=-3.430592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011875 0.000000 -0.420735 2 8 0 -0.023612 0.000000 3.053083 3 1 0 0.207253 -0.000000 2.096761 4 1 0 -0.985697 -0.000000 3.014973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.473999 0.000000 3 H 2.525066 0.983794 0.000000 4 H 3.577602 0.962839 1.505404 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.3014140 3.6138965 3.5896171 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.8449111649 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.8431847317 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004936 0.000000 -0.001059 Rot= 1.000000 0.000000 -0.000397 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786367560 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058511 -0.000000000 0.005385173 2 8 0.000041032 -0.000000000 -0.005363635 3 1 0.000016510 0.000000000 -0.000022562 4 1 0.000000970 0.000000000 0.000001024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005385173 RMS 0.002194207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003651291 RMS 0.001674684 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= -3.45D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6150D-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 0.08594 R2 -0.04885 0.09827 R3 0.12270 -0.04842 0.33596 R4 -0.03905 0.02465 0.01663 0.56199 A1 0.00126 -0.00231 0.01773 -0.00257 0.15992 A2 -0.07198 0.06691 -0.15744 0.01935 -0.00625 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28865 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10229 0.15946 0.47757 0.56352 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00221. Iteration 1 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.56491 -0.00365 0.00000 0.00000 0.00000 6.56491 R2 4.77168 -0.00173 -0.00004 0.00003 -0.00001 4.77168 R3 1.85910 -0.00166 0.00003 -0.00000 0.00003 1.85913 R4 1.81950 -0.00000 -0.00000 -0.00000 -0.00000 1.81950 A1 1.76808 0.00000 -0.00000 0.00000 0.00000 1.76809 A2 2.82726 -0.00074 0.00002 -0.00006 -0.00004 2.82722 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 0.000010 0.000300 YES Maximum Displacement 0.000045 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.307707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.474 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.5251 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9838 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9628 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3036 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.9902 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00659247 RMS(Int)= 0.00566515 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00566515 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00566515 Iteration 1 RMS(Cart)= 0.00211312 RMS(Int)= 0.00181847 Iteration 2 RMS(Cart)= 0.00067807 RMS(Int)= 0.00200692 Iteration 3 RMS(Cart)= 0.00021767 RMS(Int)= 0.00213655 Iteration 4 RMS(Cart)= 0.00006988 RMS(Int)= 0.00218376 Iteration 5 RMS(Cart)= 0.00002244 RMS(Int)= 0.00219944 Iteration 6 RMS(Cart)= 0.00000720 RMS(Int)= 0.00220453 Iteration 7 RMS(Cart)= 0.00000231 RMS(Int)= 0.00220617 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00220670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014724 0.000000 -0.430200 2 8 0 -0.024045 0.000000 3.057584 3 1 0 0.205382 -0.000000 2.094266 4 1 0 -0.986243 -0.000000 3.022432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.487999 0.000000 3 H 2.531655 0.990262 0.000000 4 H 3.594802 0.962839 1.510450 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.9457441 3.5847110 3.5608495 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.7111751057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.7094604949 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004205 -0.000000 -0.008352 Rot= 1.000000 -0.000000 0.000391 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786189844 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059040 -0.000000000 0.005559655 2 8 0.001450902 -0.000000000 -0.010652055 3 1 -0.001357049 0.000000000 0.005199371 4 1 -0.000034814 0.000000000 -0.000106970 ------------------------------------------------------------------- Cartesian Forces: Max 0.010652055 RMS 0.003822873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005474296 RMS 0.002922161 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 0.08594 R2 -0.04885 0.09827 R3 0.12270 -0.04842 0.33596 R4 -0.03905 0.02465 0.01663 0.56199 A1 0.00126 -0.00231 0.01773 -0.00257 0.15992 A2 -0.07198 0.06691 -0.15744 0.01935 -0.00625 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28865 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10242 0.15947 0.47725 0.56353 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.85845449D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00765498 RMS(Int)= 0.00002586 Iteration 2 RMS(Cart)= 0.00002500 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.59136 -0.00545 0.00000 0.00000 -0.00000 6.59136 R2 4.78413 -0.00011 0.00000 0.01596 0.01597 4.80011 R3 1.87132 -0.00547 0.00000 -0.01280 -0.01279 1.85854 R4 1.81950 0.00004 0.00000 0.00003 0.00003 1.81954 A1 1.76809 -0.00019 0.00000 0.00012 0.00012 1.76821 A2 2.83240 -0.00003 0.00000 -0.00827 -0.00826 2.82414 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.013836 0.001800 NO RMS Displacement 0.007656 0.001200 NO Predicted change in Energy=-3.425766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011563 0.000000 -0.430833 2 8 0 -0.024390 0.000000 3.056981 3 1 0 0.209035 -0.000000 2.101588 4 1 0 -0.986389 -0.000000 3.016346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.487999 0.000000 3 H 2.540108 0.983496 0.000000 4 H 3.588725 0.962857 1.505264 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 533.5885294 3.5848962 3.5609719 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.7341239914 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.7324093135 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004940 0.000000 -0.001043 Rot= 1.000000 0.000000 -0.000395 -0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786224297 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058752 -0.000000000 0.005445529 2 8 0.000044732 -0.000000000 -0.005426324 3 1 0.000013188 0.000000000 -0.000020250 4 1 0.000000832 0.000000000 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445529 RMS 0.002219325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003694205 RMS 0.001694013 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= -3.45D-05 DEPred=-3.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6196D-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 0.08609 R2 -0.04895 0.09833 R3 0.12341 -0.04898 0.33827 R4 -0.03905 0.02464 0.01662 0.56199 A1 0.00131 -0.00235 0.01787 -0.00257 0.15993 A2 -0.07266 0.06753 -0.15905 0.01936 -0.00633 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28917 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10172 0.15946 0.48096 0.56356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.59136 -0.00369 0.00000 0.00000 0.00000 6.59136 R2 4.80011 -0.00174 -0.00003 0.00002 -0.00001 4.80009 R3 1.85854 -0.00168 0.00003 -0.00000 0.00003 1.85857 R4 1.81954 -0.00000 -0.00000 -0.00000 -0.00000 1.81954 A1 1.76821 0.00000 -0.00000 0.00001 0.00001 1.76821 A2 2.82414 -0.00075 0.00002 -0.00005 -0.00003 2.82412 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 0.000031 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-3.569382D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.488 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.5401 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9835 -DE/DX = -0.0017 ! ! 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) 161.8115 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00661079 RMS(Int)= 0.00566274 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00566273 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00566273 Iteration 1 RMS(Cart)= 0.00211715 RMS(Int)= 0.00181615 Iteration 2 RMS(Cart)= 0.00067878 RMS(Int)= 0.00200428 Iteration 3 RMS(Cart)= 0.00021771 RMS(Int)= 0.00213358 Iteration 4 RMS(Cart)= 0.00006984 RMS(Int)= 0.00218062 Iteration 5 RMS(Cart)= 0.00002240 RMS(Int)= 0.00219623 Iteration 6 RMS(Cart)= 0.00000719 RMS(Int)= 0.00220129 Iteration 7 RMS(Cart)= 0.00000231 RMS(Int)= 0.00220292 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00220344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014426 0.000000 -0.440311 2 8 0 -0.024810 0.000000 3.061469 3 1 0 0.207135 -0.000000 2.099073 4 1 0 -0.986932 -0.000000 3.023851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.501999 0.000000 3 H 2.546686 0.989952 0.000000 4 H 3.605986 0.962857 1.510302 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 534.2374827 3.5560557 3.5325420 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.6012488848 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.5995460056 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004216 0.000000 -0.008373 Rot= 1.000000 0.000000 0.000390 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786045099 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059444 -0.000000000 0.005612285 2 8 0.001468768 -0.000000000 -0.010708846 3 1 -0.001374981 0.000000000 0.005203463 4 1 -0.000034343 0.000000000 -0.000106902 ------------------------------------------------------------------- Cartesian Forces: Max 0.010708846 RMS 0.003844012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005497748 RMS 0.002938403 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 0.08609 R2 -0.04895 0.09833 R3 0.12341 -0.04898 0.33827 R4 -0.03905 0.02464 0.01662 0.56199 A1 0.00131 -0.00235 0.01787 -0.00257 0.15993 A2 -0.07266 0.06753 -0.15905 0.01936 -0.00633 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28917 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10186 0.15946 0.48063 0.56358 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.84894307D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00767753 RMS(Int)= 0.00002613 Iteration 2 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Iteration 1 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.61782 -0.00549 0.00000 0.00000 -0.00000 6.61782 R2 4.81254 -0.00012 0.00000 0.01598 0.01599 4.82853 R3 1.87074 -0.00550 0.00000 -0.01277 -0.01275 1.85798 R4 1.81954 0.00004 0.00000 0.00003 0.00003 1.81957 A1 1.76822 -0.00019 0.00000 0.00013 0.00013 1.76835 A2 2.82935 -0.00003 0.00000 -0.00831 -0.00830 2.82105 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002969 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.013861 0.001800 NO RMS Displacement 0.007678 0.001200 NO Predicted change in Energy=-3.420932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011260 0.000000 -0.440935 2 8 0 -0.025168 0.000000 3.060875 3 1 0 0.210802 -0.000000 2.106408 4 1 0 -0.987076 -0.000000 3.017735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.501999 0.000000 3 H 2.555147 0.983203 0.000000 4 H 3.599871 0.962875 1.505134 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 532.8822182 3.5562395 3.5326640 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.6242654150 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.6225625112 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004936 0.000000 -0.001030 Rot= 1.000000 0.000000 -0.000392 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.786079505 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059017 -0.000000000 0.005499819 2 8 0.000048093 -0.000000000 -0.005482775 3 1 0.000010230 0.000000000 -0.000018085 4 1 0.000000694 0.000000000 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005499819 RMS 0.002241931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003733015 RMS 0.001711454 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= -3.44D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6219D-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 0.08621 R2 -0.04903 0.09836 R3 0.12403 -0.04948 0.34040 R4 -0.03905 0.02464 0.01662 0.56199 A1 0.00136 -0.00239 0.01801 -0.00257 0.15994 A2 -0.07325 0.06806 -0.16047 0.01937 -0.00641 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28963 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10122 0.15945 0.48401 0.56359 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00202. Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.61782 -0.00373 0.00000 0.00000 0.00000 6.61782 R2 4.82853 -0.00176 -0.00003 0.00001 -0.00002 4.82851 R3 1.85798 -0.00170 0.00003 -0.00000 0.00003 1.85801 R4 1.81957 -0.00000 -0.00000 -0.00000 -0.00000 1.81957 A1 1.76835 0.00000 -0.00000 0.00001 0.00001 1.76835 A2 2.82105 -0.00076 0.00002 -0.00003 -0.00002 2.82104 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 0.000007 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.745468D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.502 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.5551 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9832 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3187 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.6343 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00662907 RMS(Int)= 0.00566031 Iteration 2 RMS(Cart)= 0.00001258 RMS(Int)= 0.00566031 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00566031 Iteration 1 RMS(Cart)= 0.00212115 RMS(Int)= 0.00181383 Iteration 2 RMS(Cart)= 0.00067948 RMS(Int)= 0.00200163 Iteration 3 RMS(Cart)= 0.00021775 RMS(Int)= 0.00213059 Iteration 4 RMS(Cart)= 0.00006979 RMS(Int)= 0.00217747 Iteration 5 RMS(Cart)= 0.00002237 RMS(Int)= 0.00219301 Iteration 6 RMS(Cart)= 0.00000717 RMS(Int)= 0.00219804 Iteration 7 RMS(Cart)= 0.00000230 RMS(Int)= 0.00219966 Iteration 8 RMS(Cart)= 0.00000074 RMS(Int)= 0.00220018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014135 0.000000 -0.450426 2 8 0 -0.025576 0.000000 3.065349 3 1 0 0.208875 -0.000000 2.103875 4 1 0 -0.987617 -0.000000 3.025285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.516000 0.000000 3 H 2.561714 0.989646 0.000000 4 H 3.617191 0.962875 1.510162 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 533.5353123 3.5277389 3.5045667 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.4922423873 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.4905512548 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004224 -0.000000 -0.008393 Rot= 1.000000 -0.000000 0.000389 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785898988 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059855 -0.000000000 0.005659025 2 8 0.001486193 -0.000000000 -0.010759284 3 1 -0.001392460 0.000000000 0.005207121 4 1 -0.000033878 0.000000000 -0.000106862 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759284 RMS 0.003862908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005524782 RMS 0.002952956 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 0.08621 R2 -0.04903 0.09836 R3 0.12403 -0.04948 0.34040 R4 -0.03905 0.02464 0.01662 0.56199 A1 0.00136 -0.00239 0.01801 -0.00257 0.15994 A2 -0.07325 0.06806 -0.16047 0.01937 -0.00641 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.28963 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10135 0.15945 0.48368 0.56361 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.83970081D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00769472 RMS(Int)= 0.00002635 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.64428 -0.00552 0.00000 0.00000 -0.00000 6.64428 R2 4.84094 -0.00013 0.00000 0.01599 0.01600 4.85694 R3 1.87016 -0.00552 0.00000 -0.01274 -0.01272 1.85744 R4 1.81957 0.00004 0.00000 0.00003 0.00003 1.81960 A1 1.76835 -0.00019 0.00000 0.00014 0.00014 1.76849 A2 2.82632 -0.00003 0.00000 -0.00834 -0.00833 2.81799 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.013881 0.001800 NO RMS Displacement 0.007695 0.001200 NO Predicted change in Energy=-3.416251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010969 0.000000 -0.451044 2 8 0 -0.025945 0.000000 3.064761 3 1 0 0.212551 -0.000000 2.111221 4 1 0 -0.987756 -0.000000 3.019144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.515999 0.000000 3 H 2.570182 0.982914 0.000000 4 H 3.611047 0.962892 1.505012 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 532.1838867 3.5279205 3.5046875 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.5153235507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.5136324385 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004927 0.000000 -0.001020 Rot= 1.000000 0.000000 -0.000390 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785933349 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059365 -0.000000000 0.005548012 2 8 0.000050932 -0.000000000 -0.005532778 3 1 0.000007871 0.000000000 -0.000016246 4 1 0.000000562 0.000000000 0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005548012 RMS 0.002261977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767662 RMS 0.001726982 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= -3.44D-05 DEPred=-3.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6226D-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 0.08631 R2 -0.04908 0.09837 R3 0.12460 -0.04993 0.34238 R4 -0.03904 0.02463 0.01663 0.56199 A1 0.00140 -0.00243 0.01815 -0.00257 0.15994 A2 -0.07377 0.06853 -0.16174 0.01938 -0.00648 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29005 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10076 0.15944 0.48680 0.56363 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00192. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.64428 -0.00377 0.00000 0.00000 0.00000 6.64428 R2 4.85694 -0.00177 -0.00003 0.00001 -0.00002 4.85692 R3 1.85744 -0.00171 0.00002 -0.00000 0.00002 1.85746 R4 1.81960 -0.00000 -0.00000 -0.00000 -0.00000 1.81960 A1 1.76849 0.00000 -0.00000 0.00001 0.00001 1.76850 A2 2.81799 -0.00077 0.00002 -0.00002 -0.00001 2.81799 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 0.000006 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.852538D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.516 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.5702 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9829 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3271 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.4591 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00664728 RMS(Int)= 0.00565788 Iteration 2 RMS(Cart)= 0.00001273 RMS(Int)= 0.00565787 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00565787 Iteration 1 RMS(Cart)= 0.00212512 RMS(Int)= 0.00181150 Iteration 2 RMS(Cart)= 0.00068017 RMS(Int)= 0.00199898 Iteration 3 RMS(Cart)= 0.00021779 RMS(Int)= 0.00212760 Iteration 4 RMS(Cart)= 0.00006974 RMS(Int)= 0.00217431 Iteration 5 RMS(Cart)= 0.00002234 RMS(Int)= 0.00218979 Iteration 6 RMS(Cart)= 0.00000715 RMS(Int)= 0.00219479 Iteration 7 RMS(Cart)= 0.00000229 RMS(Int)= 0.00219640 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00219692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013855 0.000000 -0.460548 2 8 0 -0.026340 0.000000 3.069223 3 1 0 0.210598 -0.000000 2.108670 4 1 0 -0.988295 -0.000000 3.026737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.530000 0.000000 3 H 2.576740 0.989344 0.000000 4 H 3.628423 0.962892 1.510030 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 532.8404493 3.4997547 3.4769179 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.3841439035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.3824645311 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004232 0.000000 -0.008413 Rot= 1.000000 0.000000 0.000388 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785751675 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060331 -0.000000000 0.005699826 2 8 0.001502997 -0.000000000 -0.010803235 3 1 -0.001409252 0.000000000 0.005210262 4 1 -0.000033414 0.000000000 -0.000106852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010803235 RMS 0.003879496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005553607 RMS 0.002965771 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 0.08631 R2 -0.04908 0.09837 R3 0.12460 -0.04993 0.34238 R4 -0.03904 0.02463 0.01663 0.56199 A1 0.00140 -0.00243 0.01815 -0.00257 0.15994 A2 -0.07377 0.06853 -0.16174 0.01938 -0.00648 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29005 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10090 0.15945 0.48646 0.56364 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.83090433D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00770882 RMS(Int)= 0.00002655 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.67073 -0.00555 0.00000 0.00000 -0.00000 6.67073 R2 4.86933 -0.00015 0.00000 0.01600 0.01601 4.88535 R3 1.86959 -0.00554 0.00000 -0.01271 -0.01269 1.85690 R4 1.81960 0.00004 0.00000 0.00003 0.00003 1.81963 A1 1.76850 -0.00019 0.00000 0.00015 0.00015 1.76865 A2 2.82332 -0.00004 0.00000 -0.00836 -0.00835 2.81497 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.013899 0.001800 NO RMS Displacement 0.007709 0.001200 NO Predicted change in Energy=-3.411808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010689 0.000000 -0.461160 2 8 0 -0.026721 0.000000 3.068641 3 1 0 0.214279 -0.000000 2.116025 4 1 0 -0.988429 -0.000000 3.020575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.529999 0.000000 3 H 2.585214 0.982628 0.000000 4 H 3.622253 0.962909 1.504898 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 531.4939653 3.4999337 3.4770371 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.4072880425 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.4056087366 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004916 -0.000000 -0.001011 Rot= 1.000000 -0.000000 -0.000387 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785785993 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059849 -0.000000000 0.005590056 2 8 0.000053091 -0.000000000 -0.005576114 3 1 0.000006314 0.000000000 -0.000014899 4 1 0.000000443 0.000000000 0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590056 RMS 0.002279408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798074 RMS 0.001740565 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6226D-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 0.08640 R2 -0.04912 0.09837 R3 0.12512 -0.05033 0.34427 R4 -0.03904 0.02462 0.01664 0.56199 A1 0.00145 -0.00246 0.01829 -0.00257 0.15995 A2 -0.07425 0.06896 -0.16291 0.01939 -0.00655 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29043 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.10034 0.15944 0.48941 0.56366 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00183. Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.67073 -0.00380 0.00000 0.00000 0.00000 6.67073 R2 4.88535 -0.00179 -0.00003 0.00001 -0.00002 4.88532 R3 1.85690 -0.00173 0.00002 -0.00000 0.00002 1.85692 R4 1.81963 -0.00000 -0.00000 -0.00000 -0.00000 1.81963 A1 1.76865 0.00000 -0.00000 0.00001 0.00001 1.76865 A2 2.81497 -0.00078 0.00002 -0.00002 -0.00000 2.81497 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 0.000020 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.914160D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.53 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.5852 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9826 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.336 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.286 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00666541 RMS(Int)= 0.00565544 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00565544 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00565544 Iteration 1 RMS(Cart)= 0.00212905 RMS(Int)= 0.00180917 Iteration 2 RMS(Cart)= 0.00068084 RMS(Int)= 0.00199634 Iteration 3 RMS(Cart)= 0.00021782 RMS(Int)= 0.00212462 Iteration 4 RMS(Cart)= 0.00006969 RMS(Int)= 0.00217116 Iteration 5 RMS(Cart)= 0.00002230 RMS(Int)= 0.00218657 Iteration 6 RMS(Cart)= 0.00000714 RMS(Int)= 0.00219155 Iteration 7 RMS(Cart)= 0.00000228 RMS(Int)= 0.00219314 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00219366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013585 0.000000 -0.470675 2 8 0 -0.027104 0.000000 3.073091 3 1 0 0.212303 -0.000000 2.113458 4 1 0 -0.988966 -0.000000 3.028208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.544000 0.000000 3 H 2.591762 0.989046 0.000000 4 H 3.639683 0.962909 1.509906 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 532.1531739 3.4720978 3.4495905 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.2769431702 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.2752755688 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004237 -0.000000 -0.008431 Rot= 1.000000 -0.000000 0.000386 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785603325 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060928 -0.000000000 0.005734654 2 8 0.001519038 -0.000000000 -0.010840552 3 1 -0.001425170 0.000000000 0.005212769 4 1 -0.000032940 0.000000000 -0.000106872 ------------------------------------------------------------------- Cartesian Forces: Max 0.010840552 RMS 0.003893708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005578268 RMS 0.002976797 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 0.08640 R2 -0.04912 0.09837 R3 0.12512 -0.05033 0.34427 R4 -0.03904 0.02462 0.01664 0.56199 A1 0.00145 -0.00246 0.01829 -0.00257 0.15995 A2 -0.07425 0.06896 -0.16291 0.01939 -0.00655 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29043 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10048 0.15944 0.48907 0.56368 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.82251914D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00772233 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000644 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.69719 -0.00558 0.00000 0.00000 -0.00000 6.69719 R2 4.89772 -0.00016 0.00000 0.01601 0.01603 4.91375 R3 1.86903 -0.00555 0.00000 -0.01268 -0.01266 1.85636 R4 1.81963 0.00004 0.00000 0.00003 0.00003 1.81966 A1 1.76865 -0.00019 0.00000 0.00016 0.00016 1.76881 A2 2.82036 -0.00004 0.00000 -0.00838 -0.00837 2.81198 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003000 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.013917 0.001800 NO RMS Displacement 0.007723 0.001200 NO Predicted change in Energy=-3.407578D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010421 0.000000 -0.471282 2 8 0 -0.027495 0.000000 3.072515 3 1 0 0.215988 -0.000000 2.120823 4 1 0 -0.989096 -0.000000 3.022027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.543999 0.000000 3 H 2.600243 0.982345 0.000000 4 H 3.633488 0.962925 1.504791 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.8118788 3.4722741 3.4497080 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.3001496122 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.2984821244 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004904 -0.000000 -0.001003 Rot= 1.000000 -0.000000 -0.000384 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785637603 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060508 -0.000000000 0.005625961 2 8 0.000054471 -0.000000000 -0.005612671 3 1 0.000005686 0.000000000 -0.000014177 4 1 0.000000351 0.000000000 0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.005625961 RMS 0.002294202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003824227 RMS 0.001752192 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= -3.43D-05 DEPred=-3.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6227D-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 0.08648 R2 -0.04915 0.09836 R3 0.12564 -0.05072 0.34613 R4 -0.03903 0.02462 0.01665 0.56199 A1 0.00149 -0.00250 0.01842 -0.00257 0.15996 A2 -0.07470 0.06937 -0.16405 0.01939 -0.00662 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29081 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09992 0.15943 0.49197 0.56369 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00175. Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.69719 -0.00382 0.00000 0.00000 0.00000 6.69719 R2 4.91375 -0.00179 -0.00003 0.00001 -0.00002 4.91373 R3 1.85636 -0.00174 0.00002 -0.00000 0.00002 1.85639 R4 1.81966 -0.00000 -0.00000 -0.00000 -0.00000 1.81966 A1 1.76881 0.00000 -0.00000 0.00001 0.00001 1.76882 A2 2.81198 -0.00080 0.00001 -0.00001 0.00000 2.81199 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 0.000020 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.951771D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.544 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.6002 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9823 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3453 -DE/DX = 0.0 ! ! A2 A(1,3,2) 161.1148 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00668347 RMS(Int)= 0.00565300 Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00565300 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00565300 Iteration 1 RMS(Cart)= 0.00213295 RMS(Int)= 0.00180684 Iteration 2 RMS(Cart)= 0.00068150 RMS(Int)= 0.00199368 Iteration 3 RMS(Cart)= 0.00021784 RMS(Int)= 0.00212163 Iteration 4 RMS(Cart)= 0.00006964 RMS(Int)= 0.00216801 Iteration 5 RMS(Cart)= 0.00002226 RMS(Int)= 0.00218334 Iteration 6 RMS(Cart)= 0.00000712 RMS(Int)= 0.00218830 Iteration 7 RMS(Cart)= 0.00000228 RMS(Int)= 0.00218989 Iteration 8 RMS(Cart)= 0.00000073 RMS(Int)= 0.00219039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013325 0.000000 -0.480808 2 8 0 -0.027867 0.000000 3.076953 3 1 0 0.213991 -0.000000 2.118240 4 1 0 -0.989632 -0.000000 3.029697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.558000 0.000000 3 H 2.606782 0.988750 0.000000 4 H 3.650968 0.962925 1.509789 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 531.4728341 3.4447635 3.4225799 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.1706309083 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.1689750859 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004239 -0.000000 -0.008448 Rot= 1.000000 -0.000000 0.000385 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785454106 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000061685 -0.000000000 0.005763571 2 8 0.001534248 -0.000000000 -0.010871176 3 1 -0.001440117 0.000000000 0.005214519 4 1 -0.000032446 0.000000000 -0.000106914 ------------------------------------------------------------------- Cartesian Forces: Max 0.010871176 RMS 0.003905515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005598777 RMS 0.002986010 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 0.08648 R2 -0.04915 0.09836 R3 0.12564 -0.05072 0.34613 R4 -0.03903 0.02462 0.01665 0.56199 A1 0.00149 -0.00250 0.01842 -0.00257 0.15996 A2 -0.07470 0.06937 -0.16405 0.01939 -0.00662 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29081 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.10006 0.15944 0.49162 0.56371 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.81426621D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00773768 RMS(Int)= 0.00002694 Iteration 2 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.72364 -0.00560 0.00000 0.00000 -0.00000 6.72364 R2 4.92610 -0.00016 0.00000 0.01603 0.01604 4.94215 R3 1.86847 -0.00557 0.00000 -0.01265 -0.01263 1.85583 R4 1.81966 0.00004 0.00000 0.00003 0.00003 1.81970 A1 1.76882 -0.00019 0.00000 0.00016 0.00016 1.76898 A2 2.81742 -0.00005 0.00000 -0.00840 -0.00840 2.80902 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.013937 0.001800 NO RMS Displacement 0.007738 0.001200 NO Predicted change in Energy=-3.403418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010161 -0.000000 -0.481409 2 8 0 -0.028268 -0.000000 3.076383 3 1 0 0.217682 0.000000 2.125615 4 1 0 -0.989756 0.000000 3.023493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.557999 0.000000 3 H 2.615271 0.982064 0.000000 4 H 3.644747 0.962941 1.504690 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.1361637 3.4449373 3.4226959 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.1938993757 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.1922437139 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004893 -0.000000 -0.000994 Rot= 1.000000 -0.000000 -0.000382 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785488342 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000061356 0.000000000 0.005655886 2 8 0.000055063 0.000000000 -0.005642565 3 1 0.000006000 -0.000000000 -0.000014129 4 1 0.000000293 -0.000000000 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655886 RMS 0.002306415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003846216 RMS 0.001761907 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= -3.42D-05 DEPred=-3.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6236D-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 0.08656 R2 -0.04918 0.09835 R3 0.12616 -0.05111 0.34802 R4 -0.03902 0.02461 0.01666 0.56199 A1 0.00154 -0.00254 0.01855 -0.00257 0.15997 A2 -0.07518 0.06979 -0.16523 0.01940 -0.00668 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29120 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09949 0.15943 0.49458 0.56372 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00170. Iteration 1 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.72364 -0.00385 0.00000 0.00000 0.00000 6.72365 R2 4.94215 -0.00180 -0.00003 0.00001 -0.00002 4.94213 R3 1.85583 -0.00174 0.00002 -0.00000 0.00002 1.85585 R4 1.81970 -0.00000 -0.00000 -0.00000 -0.00000 1.81969 A1 1.76898 0.00000 -0.00000 0.00001 0.00001 1.76899 A2 2.80902 -0.00081 0.00001 -0.00002 -0.00000 2.80902 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 0.000018 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.977174D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.558 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.6153 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9821 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9629 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3551 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.9452 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00670149 RMS(Int)= 0.00565055 Iteration 2 RMS(Cart)= 0.00001320 RMS(Int)= 0.00565055 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00565055 Iteration 1 RMS(Cart)= 0.00213682 RMS(Int)= 0.00180451 Iteration 2 RMS(Cart)= 0.00068215 RMS(Int)= 0.00199103 Iteration 3 RMS(Cart)= 0.00021786 RMS(Int)= 0.00211863 Iteration 4 RMS(Cart)= 0.00006959 RMS(Int)= 0.00216484 Iteration 5 RMS(Cart)= 0.00002223 RMS(Int)= 0.00218011 Iteration 6 RMS(Cart)= 0.00000710 RMS(Int)= 0.00218504 Iteration 7 RMS(Cart)= 0.00000227 RMS(Int)= 0.00218662 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00218712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013072 -0.000000 -0.490945 2 8 0 -0.028629 -0.000000 3.080811 3 1 0 0.215667 0.000000 2.123018 4 1 0 -0.990292 0.000000 3.031199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.572000 0.000000 3 H 2.621803 0.988457 0.000000 4 H 3.662272 0.962941 1.509678 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.7979892 3.4177472 3.3958815 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.0651981886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.0635541492 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004240 0.000000 -0.008465 Rot= 1.000000 0.000000 0.000383 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785304176 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000062610 0.000000000 0.005786807 2 8 0.001548650 0.000000000 -0.010895247 3 1 -0.001454119 -0.000000000 0.005215408 4 1 -0.000031921 -0.000000000 -0.000106968 ------------------------------------------------------------------- Cartesian Forces: Max 0.010895247 RMS 0.003914963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005615255 RMS 0.002993445 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 0.08656 R2 -0.04918 0.09835 R3 0.12616 -0.05111 0.34802 R4 -0.03902 0.02461 0.01666 0.56199 A1 0.00154 -0.00254 0.01855 -0.00257 0.15997 A2 -0.07518 0.06979 -0.16523 0.01940 -0.00668 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29120 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09963 0.15943 0.49424 0.56374 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.80566675D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00775682 RMS(Int)= 0.00002717 Iteration 2 RMS(Cart)= 0.00002625 RMS(Int)= 0.00000648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000648 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.75010 -0.00562 0.00000 0.00000 -0.00000 6.75010 R2 4.95449 -0.00017 0.00000 0.01604 0.01606 4.97055 R3 1.86791 -0.00558 0.00000 -0.01262 -0.01261 1.85531 R4 1.81970 0.00004 0.00000 0.00003 0.00003 1.81973 A1 1.76899 -0.00019 0.00000 0.00017 0.00017 1.76916 A2 2.81451 -0.00005 0.00000 -0.00843 -0.00843 2.80608 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.013961 0.001800 NO RMS Displacement 0.007757 0.001200 NO Predicted change in Energy=-3.399080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009906 0.000000 -0.491540 2 8 0 -0.029042 0.000000 3.080247 3 1 0 0.219366 -0.000000 2.130406 4 1 0 -0.990412 -0.000000 3.024969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.571999 0.000000 3 H 2.630300 0.981786 0.000000 4 H 3.656019 0.962957 1.504595 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.4647369 3.4179192 3.3959966 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 35.0885281458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 35.0868843134 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004886 0.000000 -0.000984 Rot= 1.000000 0.000000 -0.000379 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785338368 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000062368 -0.000000000 0.005680178 2 8 0.000054972 -0.000000000 -0.005666220 3 1 0.000007123 0.000000000 -0.000014689 4 1 0.000000274 0.000000000 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.005680178 RMS 0.002316205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003864286 RMS 0.001769823 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= -3.42D-05 DEPred=-3.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6260D-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 0.08666 R2 -0.04923 0.09835 R3 0.12673 -0.05153 0.35000 R4 -0.03901 0.02460 0.01666 0.56199 A1 0.00158 -0.00257 0.01868 -0.00257 0.15998 A2 -0.07569 0.07025 -0.16651 0.01940 -0.00675 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29162 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09902 0.15942 0.49737 0.56377 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00167. Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.75010 -0.00386 0.00000 0.00000 0.00000 6.75010 R2 4.97055 -0.00181 -0.00003 0.00001 -0.00002 4.97053 R3 1.85531 -0.00175 0.00002 -0.00000 0.00002 1.85533 R4 1.81973 -0.00000 -0.00000 -0.00000 -0.00000 1.81973 A1 1.76916 0.00000 -0.00000 0.00001 0.00001 1.76916 A2 2.80608 -0.00082 0.00001 -0.00002 -0.00001 2.80607 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 0.000014 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-3.991513D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.572 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.6303 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9818 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3653 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.7764 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00671950 RMS(Int)= 0.00564809 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00564809 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00564809 Iteration 1 RMS(Cart)= 0.00214067 RMS(Int)= 0.00180216 Iteration 2 RMS(Cart)= 0.00068278 RMS(Int)= 0.00198835 Iteration 3 RMS(Cart)= 0.00021787 RMS(Int)= 0.00211562 Iteration 4 RMS(Cart)= 0.00006953 RMS(Int)= 0.00216167 Iteration 5 RMS(Cart)= 0.00002219 RMS(Int)= 0.00217687 Iteration 6 RMS(Cart)= 0.00000708 RMS(Int)= 0.00218177 Iteration 7 RMS(Cart)= 0.00000226 RMS(Int)= 0.00218334 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00218384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012823 0.000000 -0.501086 2 8 0 -0.029393 0.000000 3.084665 3 1 0 0.217335 -0.000000 2.127796 4 1 0 -0.990947 -0.000000 3.032707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.586000 0.000000 3 H 2.636825 0.988167 0.000000 4 H 3.673588 0.962957 1.509573 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 530.1266841 3.3910450 3.3694915 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.9606358477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.9590035915 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004238 -0.000000 -0.008480 Rot= 1.000000 -0.000000 0.000381 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785153682 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063673 -0.000000000 0.005804779 2 8 0.001562367 -0.000000000 -0.010913145 3 1 -0.001467331 0.000000000 0.005215391 4 1 -0.000031363 0.000000000 -0.000107025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010913145 RMS 0.003922192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005627952 RMS 0.002999209 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 0.08666 R2 -0.04923 0.09835 R3 0.12673 -0.05153 0.35000 R4 -0.03901 0.02460 0.01666 0.56199 A1 0.00158 -0.00257 0.01868 -0.00257 0.15998 A2 -0.07569 0.07025 -0.16651 0.01940 -0.00675 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29162 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09916 0.15943 0.49702 0.56379 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.79617627D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00778095 RMS(Int)= 0.00002744 Iteration 2 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.77656 -0.00563 0.00000 0.00000 -0.00000 6.77656 R2 4.98288 -0.00018 0.00000 0.01606 0.01608 4.99895 R3 1.86736 -0.00559 0.00000 -0.01259 -0.01258 1.85479 R4 1.81973 0.00004 0.00000 0.00003 0.00003 1.81976 A1 1.76917 -0.00019 0.00000 0.00018 0.00018 1.76934 A2 2.81160 -0.00006 0.00000 -0.00847 -0.00847 2.80314 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003025 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.013990 0.001800 NO RMS Displacement 0.007781 0.001200 NO Predicted change in Energy=-3.394289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009653 -0.000000 -0.501673 2 8 0 -0.029819 -0.000000 3.084109 3 1 0 0.221047 0.000000 2.135199 4 1 0 -0.991064 0.000000 3.026447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.585999 0.000000 3 H 2.645332 0.981511 0.000000 4 H 3.667297 0.962973 1.504505 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.7952608 3.3912158 3.3696062 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.9840260201 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.9823940161 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004884 -0.000000 -0.000971 Rot= 1.000000 -0.000000 -0.000377 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785187826 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063487 0.000000000 0.005699355 2 8 0.000054400 0.000000000 -0.005684344 3 1 0.000008801 -0.000000000 -0.000015675 4 1 0.000000286 -0.000000000 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699355 RMS 0.002323821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003878826 RMS 0.001776118 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= -3.41D-05 DEPred=-3.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6300D-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 0.08678 R2 -0.04929 0.09835 R3 0.12734 -0.05200 0.35213 R4 -0.03901 0.02459 0.01667 0.56199 A1 0.00162 -0.00260 0.01881 -0.00257 0.15999 A2 -0.07626 0.07076 -0.16792 0.01941 -0.00683 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29210 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09851 0.15942 0.50038 0.56382 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.77656 -0.00388 0.00000 0.00000 0.00000 6.77656 R2 4.99895 -0.00181 -0.00003 0.00001 -0.00001 4.99894 R3 1.85479 -0.00175 0.00002 -0.00000 0.00002 1.85481 R4 1.81976 -0.00000 -0.00000 -0.00000 -0.00000 1.81975 A1 1.76934 0.00000 -0.00000 0.00001 0.00001 1.76935 A2 2.80314 -0.00083 0.00001 -0.00003 -0.00001 2.80312 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 0.000017 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.991297D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.586 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.6453 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9815 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3758 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.6078 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00673756 RMS(Int)= 0.00564561 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00564560 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00564560 Iteration 1 RMS(Cart)= 0.00214450 RMS(Int)= 0.00179979 Iteration 2 RMS(Cart)= 0.00068340 RMS(Int)= 0.00198566 Iteration 3 RMS(Cart)= 0.00021788 RMS(Int)= 0.00211259 Iteration 4 RMS(Cart)= 0.00006947 RMS(Int)= 0.00215846 Iteration 5 RMS(Cart)= 0.00002215 RMS(Int)= 0.00217359 Iteration 6 RMS(Cart)= 0.00000706 RMS(Int)= 0.00217847 Iteration 7 RMS(Cart)= 0.00000225 RMS(Int)= 0.00218003 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00218053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012574 -0.000000 -0.511228 2 8 0 -0.030158 -0.000000 3.088518 3 1 0 0.219001 0.000000 2.132576 4 1 0 -0.991599 0.000000 3.034217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.600000 0.000000 3 H 2.651851 0.987879 0.000000 4 H 3.684908 0.962973 1.509473 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 529.4567888 3.3646529 3.3434058 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.8569341447 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.8553136677 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004236 0.000000 -0.008495 Rot= 1.000000 0.000000 0.000379 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785002755 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000064816 0.000000000 0.005818042 2 8 0.001575601 0.000000000 -0.010925468 3 1 -0.001480012 -0.000000000 0.005214503 4 1 -0.000030774 -0.000000000 -0.000107076 ------------------------------------------------------------------- Cartesian Forces: Max 0.010925468 RMS 0.003927426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005637229 RMS 0.003003470 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 0.08678 R2 -0.04929 0.09835 R3 0.12734 -0.05200 0.35213 R4 -0.03901 0.02459 0.01667 0.56199 A1 0.00162 -0.00260 0.01881 -0.00257 0.15999 A2 -0.07626 0.07076 -0.16792 0.01941 -0.00683 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29210 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09865 0.15942 0.50003 0.56385 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.78535745D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00781046 RMS(Int)= 0.00002776 Iteration 2 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.80301 -0.00564 0.00000 0.00000 -0.00000 6.80301 R2 5.01127 -0.00018 0.00000 0.01609 0.01610 5.02737 R3 1.86682 -0.00559 0.00000 -0.01256 -0.01255 1.85427 R4 1.81976 0.00004 0.00000 0.00003 0.00003 1.81978 A1 1.76935 -0.00019 0.00000 0.00018 0.00018 1.76953 A2 2.80870 -0.00006 0.00000 -0.00852 -0.00852 2.80019 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003032 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.014024 0.001800 NO RMS Displacement 0.007811 0.001200 NO Predicted change in Energy=-3.388824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009397 0.000000 -0.511806 2 8 0 -0.030598 0.000000 3.087971 3 1 0 0.222731 -0.000000 2.139997 4 1 0 -0.991712 -0.000000 3.027920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.599999 0.000000 3 H 2.660371 0.981239 0.000000 4 H 3.678570 0.962988 1.504420 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.1255108 3.3648233 3.3435209 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.8803823960 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.8787622153 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004886 0.000000 -0.000957 Rot= 1.000000 0.000000 -0.000375 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.785036843 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000064639 -0.000000000 0.005714025 2 8 0.000053604 -0.000000000 -0.005697799 3 1 0.000010716 0.000000000 -0.000016837 4 1 0.000000320 0.000000000 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005714025 RMS 0.002329564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003890299 RMS 0.001781002 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= -3.41D-05 DEPred=-3.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6356D-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 0.08691 R2 -0.04936 0.09837 R3 0.12801 -0.05251 0.35441 R4 -0.03900 0.02459 0.01667 0.56199 A1 0.00166 -0.00263 0.01894 -0.00257 0.15999 A2 -0.07690 0.07134 -0.16948 0.01942 -0.00691 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29264 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09795 0.15941 0.50367 0.56389 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.80301 -0.00389 0.00000 0.00000 0.00000 6.80301 R2 5.02737 -0.00182 -0.00003 0.00002 -0.00001 5.02736 R3 1.85427 -0.00175 0.00002 -0.00000 0.00002 1.85429 R4 1.81978 -0.00000 -0.00000 -0.00000 -0.00000 1.81978 A1 1.76953 0.00000 -0.00000 0.00000 0.00000 1.76953 A2 2.80019 -0.00084 0.00001 -0.00004 -0.00002 2.80016 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 0.000007 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-3.976588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.6 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.6604 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9812 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3865 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.4388 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00675571 RMS(Int)= 0.00564310 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00564309 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00564309 Iteration 1 RMS(Cart)= 0.00214834 RMS(Int)= 0.00179740 Iteration 2 RMS(Cart)= 0.00068402 RMS(Int)= 0.00198294 Iteration 3 RMS(Cart)= 0.00021788 RMS(Int)= 0.00210952 Iteration 4 RMS(Cart)= 0.00006941 RMS(Int)= 0.00215523 Iteration 5 RMS(Cart)= 0.00002211 RMS(Int)= 0.00217029 Iteration 6 RMS(Cart)= 0.00000705 RMS(Int)= 0.00217513 Iteration 7 RMS(Cart)= 0.00000224 RMS(Int)= 0.00217668 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00217718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012323 0.000000 -0.521370 2 8 0 -0.030927 0.000000 3.092370 3 1 0 0.220671 -0.000000 2.137362 4 1 0 -0.992248 -0.000000 3.035720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.614000 0.000000 3 H 2.666883 0.987595 0.000000 4 H 3.696222 0.962989 1.509378 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 528.7863208 3.3385668 3.3176205 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.7540827457 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.7524740399 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004233 -0.000000 -0.008509 Rot= 1.000000 -0.000000 0.000377 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784851507 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065966 -0.000000000 0.005827204 2 8 0.001588589 -0.000000000 -0.010932930 3 1 -0.001492460 0.000000000 0.005212842 4 1 -0.000030164 0.000000000 -0.000107116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932930 RMS 0.003930933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005643498 RMS 0.003006430 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 0.08691 R2 -0.04936 0.09837 R3 0.12801 -0.05251 0.35441 R4 -0.03900 0.02459 0.01667 0.56199 A1 0.00166 -0.00263 0.01894 -0.00257 0.15999 A2 -0.07690 0.07134 -0.16948 0.01942 -0.00691 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29264 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09809 0.15941 0.50332 0.56392 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.77298560D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00784501 RMS(Int)= 0.00002811 Iteration 2 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.82947 -0.00564 0.00000 0.00000 -0.00000 6.82947 R2 5.03968 -0.00018 0.00000 0.01611 0.01613 5.05581 R3 1.86628 -0.00560 0.00000 -0.01253 -0.01252 1.85377 R4 1.81978 0.00004 0.00000 0.00003 0.00003 1.81981 A1 1.76953 -0.00019 0.00000 0.00018 0.00018 1.76972 A2 2.80579 -0.00007 0.00000 -0.00858 -0.00857 2.79722 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.014063 0.001800 NO RMS Displacement 0.007845 0.001200 NO Predicted change in Energy=-3.382573D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009135 -0.000000 -0.521938 2 8 0 -0.031382 -0.000000 3.091835 3 1 0 0.224424 0.000000 2.144804 4 1 0 -0.992359 0.000000 3.029381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.613999 0.000000 3 H 2.675418 0.980971 0.000000 4 H 3.689832 0.963004 1.504339 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 527.4536641 3.3387375 3.3177365 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.7775862576 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.7759778914 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004893 -0.000000 -0.000940 Rot= 1.000000 -0.000000 -0.000373 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784885532 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065751 0.000000000 0.005724794 2 8 0.000052829 0.000000000 -0.005707432 3 1 0.000012560 -0.000000000 -0.000017935 4 1 0.000000361 -0.000000000 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724794 RMS 0.002333732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899162 RMS 0.001784685 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= -3.40D-05 DEPred=-3.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6428D-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 0.08707 R2 -0.04945 0.09841 R3 0.12873 -0.05306 0.35685 R4 -0.03900 0.02458 0.01667 0.56199 A1 0.00170 -0.00266 0.01906 -0.00257 0.16000 A2 -0.07761 0.07197 -0.17120 0.01944 -0.00700 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29324 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09734 0.15940 0.50723 0.56399 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00161. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.82947 -0.00390 0.00000 0.00000 0.00000 6.82947 R2 5.05581 -0.00182 -0.00003 0.00002 -0.00000 5.05580 R3 1.85377 -0.00175 0.00002 -0.00000 0.00002 1.85379 R4 1.81981 -0.00000 -0.00000 -0.00000 -0.00000 1.81981 A1 1.76972 0.00000 -0.00000 0.00000 0.00000 1.76972 A2 2.79722 -0.00086 0.00001 -0.00005 -0.00003 2.79719 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 0.000034 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-3.955515D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.614 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.6754 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.981 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.3973 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.2688 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00677399 RMS(Int)= 0.00564055 Iteration 2 RMS(Cart)= 0.00001381 RMS(Int)= 0.00564054 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00564054 Iteration 1 RMS(Cart)= 0.00215217 RMS(Int)= 0.00179497 Iteration 2 RMS(Cart)= 0.00068462 RMS(Int)= 0.00198017 Iteration 3 RMS(Cart)= 0.00021788 RMS(Int)= 0.00210641 Iteration 4 RMS(Cart)= 0.00006935 RMS(Int)= 0.00215194 Iteration 5 RMS(Cart)= 0.00002207 RMS(Int)= 0.00216693 Iteration 6 RMS(Cart)= 0.00000703 RMS(Int)= 0.00217175 Iteration 7 RMS(Cart)= 0.00000224 RMS(Int)= 0.00217329 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00217378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.012065 -0.000000 -0.531511 2 8 0 -0.031701 -0.000000 3.096225 3 1 0 0.222349 0.000000 2.142156 4 1 0 -0.992895 0.000000 3.037213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.628000 0.000000 3 H 2.681923 0.987314 0.000000 4 H 3.707524 0.963004 1.509286 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 528.1136884 3.3127828 3.2921317 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.6520708934 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.6504739476 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004230 -0.000000 -0.008524 Rot= 1.000000 -0.000000 0.000375 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784700033 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067057 0.000000000 0.005832839 2 8 0.001601555 0.000000000 -0.010936244 3 1 -0.001504957 -0.000000000 0.005210546 4 1 -0.000029540 -0.000000000 -0.000107141 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936244 RMS 0.003932980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647159 RMS 0.003008292 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 0.08707 R2 -0.04945 0.09841 R3 0.12873 -0.05306 0.35685 R4 -0.03900 0.02458 0.01667 0.56199 A1 0.00170 -0.00266 0.01906 -0.00257 0.16000 A2 -0.07761 0.07197 -0.17120 0.01944 -0.00700 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29324 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09748 0.15940 0.50687 0.56401 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.75905125D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00788372 RMS(Int)= 0.00002850 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85593 -0.00565 0.00000 0.00000 -0.00000 6.85593 R2 5.06810 -0.00019 0.00000 0.01614 0.01616 5.08426 R3 1.86575 -0.00560 0.00000 -0.01250 -0.01248 1.85327 R4 1.81981 0.00004 0.00000 0.00003 0.00003 1.81984 A1 1.76972 -0.00019 0.00000 0.00019 0.00019 1.76991 A2 2.80286 -0.00007 0.00000 -0.00864 -0.00864 2.79423 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003046 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.014106 0.001800 NO RMS Displacement 0.007884 0.001200 NO Predicted change in Energy=-3.375532D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008865 -0.000000 -0.532067 2 8 0 -0.032172 -0.000000 3.095701 3 1 0 0.226128 0.000000 2.149620 4 1 0 -0.993003 0.000000 3.030828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.627999 0.000000 3 H 2.690473 0.980708 0.000000 4 H 3.701075 0.963019 1.504263 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.7784740 3.3129543 3.2922491 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.6756264455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.6740298816 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004903 -0.000000 -0.000921 Rot= 1.000000 -0.000000 -0.000372 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784733987 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066762 0.000000000 0.005732196 2 8 0.000052272 0.000000000 -0.005713957 3 1 0.000014089 -0.000000000 -0.000018787 4 1 0.000000400 -0.000000000 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005732196 RMS 0.002336577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905811 RMS 0.001787347 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= -3.40D-05 DEPred=-3.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6511D-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 0.08723 R2 -0.04955 0.09845 R3 0.12950 -0.05366 0.35943 R4 -0.03899 0.02458 0.01667 0.56199 A1 0.00173 -0.00269 0.01919 -0.00257 0.16001 A2 -0.07836 0.07266 -0.17305 0.01945 -0.00709 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29388 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09669 0.15939 0.51100 0.56410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00158. Iteration 1 RMS(Cart)= 0.00002318 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.85593 -0.00391 0.00000 0.00000 0.00000 6.85593 R2 5.08426 -0.00182 -0.00003 0.00003 0.00000 5.08426 R3 1.85327 -0.00175 0.00002 -0.00000 0.00002 1.85329 R4 1.81984 -0.00000 -0.00000 -0.00000 -0.00000 1.81984 A1 1.76991 0.00000 -0.00000 0.00000 0.00000 1.76991 A2 2.79423 -0.00087 0.00001 -0.00005 -0.00004 2.79419 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 0.000041 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-3.941354D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.628 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.6905 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9807 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4082 -DE/DX = 0.0 ! ! A2 A(1,3,2) 160.0974 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00679241 RMS(Int)= 0.00563796 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00563795 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00563795 Iteration 1 RMS(Cart)= 0.00215601 RMS(Int)= 0.00179250 Iteration 2 RMS(Cart)= 0.00068521 RMS(Int)= 0.00197737 Iteration 3 RMS(Cart)= 0.00021787 RMS(Int)= 0.00210325 Iteration 4 RMS(Cart)= 0.00006928 RMS(Int)= 0.00214861 Iteration 5 RMS(Cart)= 0.00002203 RMS(Int)= 0.00216353 Iteration 6 RMS(Cart)= 0.00000701 RMS(Int)= 0.00216832 Iteration 7 RMS(Cart)= 0.00000223 RMS(Int)= 0.00216985 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00217034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011801 -0.000000 -0.541649 2 8 0 -0.032480 -0.000000 3.100081 3 1 0 0.224038 0.000000 2.146959 4 1 0 -0.993540 0.000000 3.038691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.642000 0.000000 3 H 2.696972 0.987038 0.000000 4 H 3.718810 0.963019 1.509200 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 527.4378314 3.2872966 3.2669352 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.5508876049 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.5493024048 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004228 -0.000000 -0.008539 Rot= 1.000000 -0.000000 0.000373 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784548415 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068040 0.000000000 0.005835431 2 8 0.001614678 0.000000000 -0.010936037 3 1 -0.001517726 -0.000000000 0.005207757 4 1 -0.000028913 -0.000000000 -0.000107151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010936037 RMS 0.003933801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005648562 RMS 0.003009232 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 0.08723 R2 -0.04955 0.09845 R3 0.12950 -0.05366 0.35943 R4 -0.03899 0.02458 0.01667 0.56199 A1 0.00173 -0.00269 0.01919 -0.00257 0.16001 A2 -0.07836 0.07266 -0.17305 0.01945 -0.00709 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29388 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09683 0.15939 0.51064 0.56412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.74369804D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00792534 RMS(Int)= 0.00002892 Iteration 2 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.88238 -0.00565 0.00000 0.00000 -0.00000 6.88238 R2 5.09654 -0.00019 0.00000 0.01617 0.01619 5.11273 R3 1.86523 -0.00560 0.00000 -0.01246 -0.01245 1.85278 R4 1.81984 0.00004 0.00000 0.00003 0.00003 1.81987 A1 1.76991 -0.00019 0.00000 0.00019 0.00019 1.77010 A2 2.79991 -0.00007 0.00000 -0.00871 -0.00870 2.79121 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.014151 0.001800 NO RMS Displacement 0.007925 0.001200 NO Predicted change in Energy=-3.367776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008587 -0.000000 -0.542192 2 8 0 -0.032968 -0.000000 3.099570 3 1 0 0.227846 0.000000 2.154447 4 1 0 -0.993646 0.000000 3.032257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.641999 0.000000 3 H 2.705539 0.980449 0.000000 4 H 3.712298 0.963034 1.504191 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.0993337 3.2874693 3.2670543 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.5744918217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.5729070453 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004915 0.000000 -0.000901 Rot= 1.000000 0.000000 -0.000370 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784582291 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067635 0.000000000 0.005736658 2 8 0.000052060 0.000000000 -0.005717909 3 1 0.000015144 -0.000000000 -0.000019285 4 1 0.000000430 -0.000000000 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736658 RMS 0.002338297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910550 RMS 0.001789127 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= -3.39D-05 DEPred=-3.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6603D-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 0.08741 R2 -0.04966 0.09849 R3 0.13030 -0.05428 0.36211 R4 -0.03899 0.02457 0.01667 0.56199 A1 0.00177 -0.00272 0.01932 -0.00257 0.16001 A2 -0.07916 0.07337 -0.17500 0.01946 -0.00718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.29456 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09600 0.15938 0.51493 0.56424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.00002681 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 6.88238 -0.00391 0.00000 0.00000 0.00000 6.88238 R2 5.11273 -0.00182 -0.00002 0.00003 0.00000 5.11273 R3 1.85278 -0.00174 0.00002 -0.00000 0.00002 1.85280 R4 1.81987 -0.00000 -0.00000 -0.00000 -0.00000 1.81987 A1 1.77010 0.00000 -0.00000 0.00000 0.00000 1.77010 A2 2.79121 -0.00088 0.00001 -0.00006 -0.00004 2.79116 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 0.000009 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.947680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.642 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7055 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9804 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4191 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.9244 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00681100 RMS(Int)= 0.00563532 Iteration 2 RMS(Cart)= 0.00001411 RMS(Int)= 0.00563532 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00563532 Iteration 1 RMS(Cart)= 0.00215986 RMS(Int)= 0.00179000 Iteration 2 RMS(Cart)= 0.00068579 RMS(Int)= 0.00197452 Iteration 3 RMS(Cart)= 0.00021785 RMS(Int)= 0.00210004 Iteration 4 RMS(Cart)= 0.00006921 RMS(Int)= 0.00214523 Iteration 5 RMS(Cart)= 0.00002199 RMS(Int)= 0.00216007 Iteration 6 RMS(Cart)= 0.00000699 RMS(Int)= 0.00216484 Iteration 7 RMS(Cart)= 0.00000222 RMS(Int)= 0.00216636 Iteration 8 RMS(Cart)= 0.00000071 RMS(Int)= 0.00216684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011527 -0.000000 -0.551785 2 8 0 -0.033265 -0.000000 3.103941 3 1 0 0.225740 0.000000 2.151773 4 1 0 -0.994184 0.000000 3.040153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.656000 0.000000 3 H 2.712030 0.986766 0.000000 4 H 3.730077 0.963034 1.509117 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.7582663 3.2621040 3.2420268 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.4505218422 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.4489483711 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004227 0.000000 -0.008554 Rot= 1.000000 0.000000 0.000371 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784396722 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068883 0.000000000 0.005835350 2 8 0.001628077 0.000000000 -0.010932806 3 1 -0.001530905 -0.000000000 0.005204600 4 1 -0.000028288 -0.000000000 -0.000107144 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932806 RMS 0.003933581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647983 RMS 0.003009390 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 0.08741 R2 -0.04966 0.09849 R3 0.13030 -0.05428 0.36211 R4 -0.03899 0.02457 0.01667 0.56199 A1 0.00177 -0.00272 0.01932 -0.00257 0.16001 A2 -0.07916 0.07337 -0.17500 0.01946 -0.00718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.29456 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09614 0.15938 0.51457 0.56426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.72715322D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00796849 RMS(Int)= 0.00002935 Iteration 2 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000697 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.90884 -0.00565 0.00000 0.00000 -0.00000 6.90884 R2 5.12499 -0.00019 0.00000 0.01621 0.01622 5.14122 R3 1.86472 -0.00561 0.00000 -0.01243 -0.01242 1.85230 R4 1.81987 0.00004 0.00000 0.00003 0.00003 1.81990 A1 1.77010 -0.00019 0.00000 0.00019 0.00019 1.77029 A2 2.79693 -0.00008 0.00000 -0.00878 -0.00878 2.78816 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.014198 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-3.359423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008299 -0.000000 -0.552315 2 8 0 -0.033770 -0.000000 3.103443 3 1 0 0.229577 0.000000 2.159286 4 1 0 -0.994288 0.000000 3.033668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.655999 0.000000 3 H 2.720614 0.980196 0.000000 4 H 3.723500 0.963049 1.504124 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 525.4162444 3.2622780 3.2421477 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.4741713466 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.4725983409 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004929 -0.000000 -0.000880 Rot= 1.000000 -0.000000 -0.000369 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784430516 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068352 0.000000000 0.005738488 2 8 0.000052247 0.000000000 -0.005719634 3 1 0.000015658 -0.000000000 -0.000019388 4 1 0.000000447 -0.000000000 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738488 RMS 0.002339025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003913592 RMS 0.001790122 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= -3.38D-05 DEPred=-3.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6700D-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 0.08760 R2 -0.04977 0.09854 R3 0.13113 -0.05491 0.36486 R4 -0.03899 0.02457 0.01667 0.56199 A1 0.00181 -0.00275 0.01945 -0.00257 0.16002 A2 -0.07997 0.07411 -0.17700 0.01947 -0.00728 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29527 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09529 0.15936 0.51895 0.56441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.90884 -0.00391 0.00000 0.00000 0.00000 6.90884 R2 5.14122 -0.00182 -0.00002 0.00003 0.00001 5.14122 R3 1.85230 -0.00174 0.00002 -0.00000 0.00002 1.85232 R4 1.81990 -0.00000 -0.00000 -0.00000 -0.00000 1.81990 A1 1.77029 0.00000 -0.00000 0.00000 0.00000 1.77029 A2 2.78816 -0.00088 0.00001 -0.00006 -0.00005 2.78811 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 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.982487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.656 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7206 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9802 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.963 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4302 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.7498 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00682974 RMS(Int)= 0.00563265 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00563264 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00563264 Iteration 1 RMS(Cart)= 0.00216372 RMS(Int)= 0.00178746 Iteration 2 RMS(Cart)= 0.00068637 RMS(Int)= 0.00197163 Iteration 3 RMS(Cart)= 0.00021783 RMS(Int)= 0.00209678 Iteration 4 RMS(Cart)= 0.00006914 RMS(Int)= 0.00214179 Iteration 5 RMS(Cart)= 0.00002195 RMS(Int)= 0.00215656 Iteration 6 RMS(Cart)= 0.00000697 RMS(Int)= 0.00216130 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.00216281 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00216329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.011246 -0.000000 -0.561917 2 8 0 -0.034055 -0.000000 3.107803 3 1 0 0.227454 0.000000 2.156597 4 1 0 -0.994826 0.000000 3.041599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.670000 0.000000 3 H 2.727098 0.986499 0.000000 4 H 3.741325 0.963049 1.509039 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 526.0750485 3.2372004 3.2174021 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.3509626386 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.3494008778 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004227 -0.000000 -0.008570 Rot= 1.000000 -0.000000 0.000370 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784245019 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069575 0.000000000 0.005832848 2 8 0.001641799 0.000000000 -0.010926896 3 1 -0.001544554 -0.000000000 0.005201172 4 1 -0.000027670 -0.000000000 -0.000107124 ------------------------------------------------------------------- Cartesian Forces: Max 0.010926896 RMS 0.003932446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005645615 RMS 0.003008862 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 0.08760 R2 -0.04977 0.09854 R3 0.13113 -0.05491 0.36486 R4 -0.03899 0.02457 0.01667 0.56199 A1 0.00181 -0.00275 0.01945 -0.00257 0.16002 A2 -0.07997 0.07411 -0.17700 0.01947 -0.00728 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29527 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09544 0.15937 0.51858 0.56443 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.70968357D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00801184 RMS(Int)= 0.00002978 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93529 -0.00565 0.00000 0.00000 -0.00000 6.93529 R2 5.15347 -0.00019 0.00000 0.01624 0.01625 5.16972 R3 1.86421 -0.00561 0.00000 -0.01240 -0.01238 1.85183 R4 1.81990 0.00003 0.00000 0.00003 0.00003 1.81993 A1 1.77029 -0.00019 0.00000 0.00019 0.00019 1.77048 A2 2.79393 -0.00008 0.00000 -0.00885 -0.00885 2.78509 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.014245 0.001800 NO RMS Displacement 0.008011 0.001200 NO Predicted change in Energy=-3.350608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008003 -0.000000 -0.562434 2 8 0 -0.034578 -0.000000 3.107318 3 1 0 0.231320 0.000000 2.164135 4 1 0 -0.994927 0.000000 3.035063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.669999 0.000000 3 H 2.735699 0.979947 0.000000 4 H 3.734682 0.963064 1.504061 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 524.7297146 3.2373756 3.2175247 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.3746541884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.3730929348 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004943 0.000000 -0.000860 Rot= 1.000000 0.000000 -0.000368 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784278726 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068915 0.000000000 0.005737876 2 8 0.000052824 0.000000000 -0.005719310 3 1 0.000015640 -0.000000000 -0.000019106 4 1 0.000000450 -0.000000000 0.000000540 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737876 RMS 0.002338837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915060 RMS 0.001790389 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= -3.37D-05 DEPred=-3.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6798D-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 0.08778 R2 -0.04988 0.09858 R3 0.13196 -0.05555 0.36765 R4 -0.03898 0.02456 0.01667 0.56199 A1 0.00184 -0.00278 0.01957 -0.00257 0.16002 A2 -0.08079 0.07485 -0.17901 0.01949 -0.00738 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29599 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09458 0.15935 0.52297 0.56461 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00136. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.93529 -0.00392 0.00000 0.00000 0.00000 6.93529 R2 5.16972 -0.00182 -0.00002 0.00003 0.00001 5.16973 R3 1.85183 -0.00174 0.00002 -0.00000 0.00002 1.85185 R4 1.81993 -0.00000 -0.00000 -0.00000 -0.00000 1.81993 A1 1.77048 0.00000 -0.00000 0.00000 0.00000 1.77049 A2 2.78509 -0.00089 0.00001 -0.00006 -0.00005 2.78504 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 0.000051 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-4.045751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.67 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7357 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9799 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4412 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.5737 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00684863 RMS(Int)= 0.00562992 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00562992 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00562992 Iteration 1 RMS(Cart)= 0.00216758 RMS(Int)= 0.00178488 Iteration 2 RMS(Cart)= 0.00068693 RMS(Int)= 0.00196869 Iteration 3 RMS(Cart)= 0.00021780 RMS(Int)= 0.00209347 Iteration 4 RMS(Cart)= 0.00006907 RMS(Int)= 0.00213830 Iteration 5 RMS(Cart)= 0.00002190 RMS(Int)= 0.00215300 Iteration 6 RMS(Cart)= 0.00000695 RMS(Int)= 0.00215771 Iteration 7 RMS(Cart)= 0.00000220 RMS(Int)= 0.00215921 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00215968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010957 -0.000000 -0.572047 2 8 0 -0.034851 -0.000000 3.111668 3 1 0 0.229179 0.000000 2.161431 4 1 0 -0.995466 0.000000 3.043030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.684000 0.000000 3 H 2.742174 0.986237 0.000000 4 H 3.752555 0.963064 1.508965 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 525.3886758 3.2125812 3.1930567 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.2521992509 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.2506491800 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004229 0.000000 -0.008587 Rot= 1.000000 0.000000 0.000368 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784093367 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070120 0.000000000 0.005828066 2 8 0.001655834 0.000000000 -0.010918508 3 1 -0.001558653 -0.000000000 0.005197536 4 1 -0.000027061 -0.000000000 -0.000107094 ------------------------------------------------------------------- Cartesian Forces: Max 0.010918508 RMS 0.003930467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005641573 RMS 0.003007702 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 0.08778 R2 -0.04988 0.09858 R3 0.13196 -0.05555 0.36765 R4 -0.03898 0.02456 0.01667 0.56199 A1 0.00184 -0.00278 0.01957 -0.00257 0.16002 A2 -0.08079 0.07485 -0.17901 0.01949 -0.00738 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29599 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09473 0.15936 0.52260 0.56464 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.69156880D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00805424 RMS(Int)= 0.00003021 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.96175 -0.00564 0.00000 0.00000 -0.00000 6.96175 R2 5.18196 -0.00019 0.00000 0.01627 0.01629 5.19825 R3 1.86372 -0.00561 0.00000 -0.01236 -0.01235 1.85137 R4 1.81993 0.00003 0.00000 0.00003 0.00003 1.81995 A1 1.77049 -0.00019 0.00000 0.00019 0.00019 1.77068 A2 2.79091 -0.00008 0.00000 -0.00892 -0.00892 2.78199 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.014292 0.001800 NO RMS Displacement 0.008053 0.001200 NO Predicted change in Energy=-3.341477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007700 0.000000 -0.572551 2 8 0 -0.035392 0.000000 3.111196 3 1 0 0.233074 -0.000000 2.168994 4 1 0 -0.995564 -0.000000 3.036444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.683999 0.000000 3 H 2.750793 0.979703 0.000000 4 H 3.745849 0.963078 1.504002 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 524.0406069 3.2127575 3.1931809 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.2759298610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.2743803395 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004956 0.000000 -0.000840 Rot= 1.000000 0.000000 -0.000366 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.784126983 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069341 -0.000000000 0.005734907 2 8 0.000053729 -0.000000000 -0.005716962 3 1 0.000015171 0.000000000 -0.000018495 4 1 0.000000441 0.000000000 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734907 RMS 0.002337753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003914996 RMS 0.001789949 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= -3.36D-05 DEPred=-3.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6894D-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 0.08796 R2 -0.04998 0.09861 R3 0.13278 -0.05617 0.37043 R4 -0.03898 0.02456 0.01667 0.56199 A1 0.00188 -0.00280 0.01970 -0.00257 0.16003 A2 -0.08160 0.07558 -0.18101 0.01950 -0.00748 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29670 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09387 0.15934 0.52693 0.56486 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 6.96175 -0.00391 0.00000 0.00000 0.00000 6.96175 R2 5.19825 -0.00181 -0.00002 0.00003 0.00001 5.19825 R3 1.85137 -0.00174 0.00002 -0.00000 0.00002 1.85139 R4 1.81995 -0.00000 -0.00000 -0.00000 -0.00000 1.81995 A1 1.77068 0.00000 -0.00000 0.00000 0.00000 1.77068 A2 2.78199 -0.00090 0.00001 -0.00006 -0.00005 2.78194 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 0.000009 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-4.130135D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.684 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7508 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9797 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4524 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.3964 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00686765 RMS(Int)= 0.00562716 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00562716 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00562716 Iteration 1 RMS(Cart)= 0.00217143 RMS(Int)= 0.00178226 Iteration 2 RMS(Cart)= 0.00068748 RMS(Int)= 0.00196571 Iteration 3 RMS(Cart)= 0.00021776 RMS(Int)= 0.00209012 Iteration 4 RMS(Cart)= 0.00006899 RMS(Int)= 0.00213477 Iteration 5 RMS(Cart)= 0.00002186 RMS(Int)= 0.00214939 Iteration 6 RMS(Cart)= 0.00000692 RMS(Int)= 0.00215407 Iteration 7 RMS(Cart)= 0.00000219 RMS(Int)= 0.00215556 Iteration 8 RMS(Cart)= 0.00000070 RMS(Int)= 0.00215603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010661 0.000000 -0.582175 2 8 0 -0.035652 0.000000 3.115535 3 1 0 0.230913 -0.000000 2.166273 4 1 0 -0.996104 -0.000000 3.044449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.698000 0.000000 3 H 2.757259 0.985979 0.000000 4 H 3.763772 0.963079 1.508895 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 524.6999440 3.1882419 3.1689861 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.1542213080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.1526829050 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004231 0.000000 -0.008604 Rot= 1.000000 0.000000 0.000366 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783941824 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070539 -0.000000000 0.005821043 2 8 0.001670115 -0.000000000 -0.010907705 3 1 -0.001573116 0.000000000 0.005193720 4 1 -0.000026461 0.000000000 -0.000107057 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907705 RMS 0.003927663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635901 RMS 0.003005924 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 0.08796 R2 -0.04998 0.09861 R3 0.13278 -0.05617 0.37043 R4 -0.03898 0.02456 0.01667 0.56199 A1 0.00188 -0.00280 0.01970 -0.00257 0.16003 A2 -0.08160 0.07558 -0.18101 0.01950 -0.00748 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29670 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09402 0.15935 0.52655 0.56488 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.67307814D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00809493 RMS(Int)= 0.00003063 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000729 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000729 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.98821 -0.00564 0.00000 0.00000 -0.00000 6.98821 R2 5.21047 -0.00018 0.00000 0.01630 0.01632 5.22678 R3 1.86323 -0.00560 0.00000 -0.01233 -0.01231 1.85092 R4 1.81995 0.00003 0.00000 0.00003 0.00003 1.81998 A1 1.77068 -0.00019 0.00000 0.00019 0.00019 1.77087 A2 2.78786 -0.00008 0.00000 -0.00899 -0.00898 2.77888 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003079 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.014337 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-3.332164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007392 0.000000 -0.582667 2 8 0 -0.036210 0.000000 3.115075 3 1 0 0.234834 -0.000000 2.173860 4 1 0 -0.996199 -0.000000 3.037814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.697999 0.000000 3 H 2.765895 0.979464 0.000000 4 H 3.757004 0.963093 1.503947 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 523.3499532 3.1884189 3.1691116 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.1779883684 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.1764505577 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004968 0.000000 -0.000821 Rot= 1.000000 0.000000 -0.000365 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783975348 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069660 -0.000000000 0.005729577 2 8 0.000054853 -0.000000000 -0.005712488 3 1 0.000014386 0.000000000 -0.000017648 4 1 0.000000421 0.000000000 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005729577 RMS 0.002335754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003913377 RMS 0.001788792 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= -3.35D-05 DEPred=-3.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6985D-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 0.08813 R2 -0.05007 0.09863 R3 0.13358 -0.05677 0.37317 R4 -0.03897 0.02455 0.01668 0.56199 A1 0.00192 -0.00283 0.01984 -0.00257 0.16004 A2 -0.08238 0.07629 -0.18297 0.01951 -0.00757 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29740 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09318 0.15933 0.53077 0.56515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00117. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.98821 -0.00391 0.00000 0.00000 0.00000 6.98821 R2 5.22678 -0.00181 -0.00002 0.00003 0.00001 5.22679 R3 1.85092 -0.00173 0.00001 -0.00000 0.00001 1.85093 R4 1.81998 -0.00000 -0.00000 -0.00000 -0.00000 1.81998 A1 1.77087 0.00000 -0.00000 0.00000 0.00000 1.77088 A2 2.77888 -0.00090 0.00001 -0.00006 -0.00005 2.77884 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 0.000009 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-4.223533D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.698 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7659 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9795 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4636 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.2182 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00688678 RMS(Int)= 0.00562437 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00562436 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00562436 Iteration 1 RMS(Cart)= 0.00217529 RMS(Int)= 0.00177961 Iteration 2 RMS(Cart)= 0.00068801 RMS(Int)= 0.00196270 Iteration 3 RMS(Cart)= 0.00021771 RMS(Int)= 0.00208673 Iteration 4 RMS(Cart)= 0.00006890 RMS(Int)= 0.00213119 Iteration 5 RMS(Cart)= 0.00002181 RMS(Int)= 0.00214574 Iteration 6 RMS(Cart)= 0.00000690 RMS(Int)= 0.00215039 Iteration 7 RMS(Cart)= 0.00000218 RMS(Int)= 0.00215187 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00215234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010361 0.000000 -0.592302 2 8 0 -0.036458 0.000000 3.119403 3 1 0 0.232654 -0.000000 2.171124 4 1 0 -0.996739 -0.000000 3.045857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.712000 0.000000 3 H 2.772352 0.985725 0.000000 4 H 3.774977 0.963093 1.508830 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 524.0097761 3.1641779 3.1451860 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.0570189434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.0554921852 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004234 -0.000000 -0.008621 Rot= 1.000000 -0.000000 0.000364 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783790451 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070861 -0.000000000 0.005811742 2 8 0.001684537 -0.000000000 -0.010894435 3 1 -0.001587808 0.000000000 0.005189711 4 1 -0.000025869 0.000000000 -0.000107018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010894435 RMS 0.003924008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005628581 RMS 0.003003510 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 0.08813 R2 -0.05007 0.09863 R3 0.13358 -0.05677 0.37317 R4 -0.03897 0.02455 0.01668 0.56199 A1 0.00192 -0.00283 0.01984 -0.00257 0.16004 A2 -0.08238 0.07629 -0.18297 0.01951 -0.00757 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.29740 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09332 0.15934 0.53039 0.56518 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.65443769D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00813358 RMS(Int)= 0.00003103 Iteration 2 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.01466 -0.00563 0.00000 0.00000 -0.00000 7.01466 R2 5.23899 -0.00018 0.00000 0.01633 0.01635 5.25534 R3 1.86275 -0.00560 0.00000 -0.01229 -0.01228 1.85047 R4 1.81998 0.00003 0.00000 0.00003 0.00003 1.82001 A1 1.77088 -0.00019 0.00000 0.00019 0.00019 1.77107 A2 2.78480 -0.00008 0.00000 -0.00905 -0.00904 2.77576 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.014381 0.001800 NO RMS Displacement 0.008132 0.001200 NO Predicted change in Energy=-3.322786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007081 0.000000 -0.592783 2 8 0 -0.037032 0.000000 3.118955 3 1 0 0.236599 -0.000000 2.178734 4 1 0 -0.996829 -0.000000 3.039176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.711999 0.000000 3 H 2.781004 0.979229 0.000000 4 H 3.768151 0.963107 1.503897 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.6587645 3.1643553 3.1453125 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 34.0808202846 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 34.0792941618 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004977 -0.000000 -0.000802 Rot= 1.000000 -0.000000 -0.000363 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783823883 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069909 -0.000000000 0.005721821 2 8 0.000056063 -0.000000000 -0.005705697 3 1 0.000013452 0.000000000 -0.000016690 4 1 0.000000395 0.000000000 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005721821 RMS 0.002332786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910133 RMS 0.001786888 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= -3.34D-05 DEPred=-3.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7071D-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 0.08830 R2 -0.05015 0.09863 R3 0.13437 -0.05735 0.37587 R4 -0.03897 0.02454 0.01669 0.56199 A1 0.00196 -0.00286 0.01997 -0.00257 0.16004 A2 -0.08314 0.07697 -0.18487 0.01952 -0.00767 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29809 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09250 0.15932 0.53446 0.56551 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.01466 -0.00391 0.00000 0.00000 0.00000 7.01466 R2 5.25534 -0.00180 -0.00002 0.00003 0.00001 5.25535 R3 1.85047 -0.00173 0.00001 -0.00000 0.00001 1.85049 R4 1.82001 -0.00000 -0.00000 -0.00000 -0.00000 1.82001 A1 1.77107 0.00000 -0.00000 0.00000 0.00000 1.77108 A2 2.77576 -0.00091 0.00001 -0.00005 -0.00004 2.77572 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 0.000008 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-4.313494D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.712 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.781 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9792 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.475 -DE/DX = 0.0 ! ! A2 A(1,3,2) 159.0395 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00690598 RMS(Int)= 0.00562154 Iteration 2 RMS(Cart)= 0.00001485 RMS(Int)= 0.00562153 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00562153 Iteration 1 RMS(Cart)= 0.00217913 RMS(Int)= 0.00177693 Iteration 2 RMS(Cart)= 0.00068853 RMS(Int)= 0.00195965 Iteration 3 RMS(Cart)= 0.00021766 RMS(Int)= 0.00208330 Iteration 4 RMS(Cart)= 0.00006882 RMS(Int)= 0.00212758 Iteration 5 RMS(Cart)= 0.00002176 RMS(Int)= 0.00214205 Iteration 6 RMS(Cart)= 0.00000688 RMS(Int)= 0.00214667 Iteration 7 RMS(Cart)= 0.00000218 RMS(Int)= 0.00214814 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00214860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.010057 0.000000 -0.602428 2 8 0 -0.037267 0.000000 3.123271 3 1 0 0.234399 -0.000000 2.175981 4 1 0 -0.997371 -0.000000 3.047259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.726000 0.000000 3 H 2.787451 0.985475 0.000000 4 H 3.786175 0.963108 1.508768 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 523.3190512 3.1403847 3.1216520 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.9605828446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.9590677065 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004238 0.000000 -0.008639 Rot= 1.000000 0.000000 0.000363 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783639315 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071123 -0.000000000 0.005800085 2 8 0.001698969 -0.000000000 -0.010878566 3 1 -0.001602565 0.000000000 0.005185460 4 1 -0.000025281 0.000000000 -0.000106978 ------------------------------------------------------------------- Cartesian Forces: Max 0.010878566 RMS 0.003919450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005619561 RMS 0.003000419 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 0.08830 R2 -0.05015 0.09863 R3 0.13437 -0.05735 0.37587 R4 -0.03897 0.02454 0.01669 0.56199 A1 0.00196 -0.00286 0.01997 -0.00257 0.16004 A2 -0.08314 0.07697 -0.18487 0.01952 -0.00767 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29809 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09264 0.15933 0.53408 0.56553 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.63579119D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817032 RMS(Int)= 0.00003141 Iteration 2 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Iteration 1 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04112 -0.00562 0.00000 0.00000 -0.00000 7.04112 R2 5.26752 -0.00018 0.00000 0.01636 0.01638 5.28390 R3 1.86228 -0.00560 0.00000 -0.01226 -0.01224 1.85004 R4 1.82001 0.00003 0.00000 0.00003 0.00003 1.82004 A1 1.77108 -0.00019 0.00000 0.00020 0.00020 1.77127 A2 2.78174 -0.00008 0.00000 -0.00911 -0.00910 2.77264 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003093 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.014423 0.001800 NO RMS Displacement 0.008169 0.001200 NO Predicted change in Energy=-3.313413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006767 0.000000 -0.602898 2 8 0 -0.037858 0.000000 3.122834 3 1 0 0.238365 -0.000000 2.183613 4 1 0 -0.997456 -0.000000 3.040533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.725999 0.000000 3 H 2.796119 0.978997 0.000000 4 H 3.779293 0.963121 1.503851 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.9678652 3.1405623 3.1217793 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.9844167084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.9829022493 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004985 -0.000000 -0.000785 Rot= 1.000000 -0.000000 -0.000362 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783672654 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070128 -0.000000000 0.005711556 2 8 0.000057216 -0.000000000 -0.005696371 3 1 0.000012545 0.000000000 -0.000015755 4 1 0.000000367 0.000000000 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711556 RMS 0.002328789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003905178 RMS 0.001784199 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= -3.33D-05 DEPred=-3.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7153D-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 0.08845 R2 -0.05022 0.09863 R3 0.13512 -0.05789 0.37852 R4 -0.03896 0.02453 0.01670 0.56199 A1 0.00200 -0.00289 0.02010 -0.00257 0.16005 A2 -0.08387 0.07762 -0.18672 0.01953 -0.00776 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29875 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09183 0.15932 0.53797 0.56594 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00098. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04112 -0.00391 0.00000 0.00000 0.00000 7.04112 R2 5.28390 -0.00180 -0.00002 0.00003 0.00001 5.28391 R3 1.85004 -0.00172 0.00001 -0.00000 0.00001 1.85005 R4 1.82004 -0.00000 -0.00000 -0.00000 -0.00000 1.82004 A1 1.77127 0.00000 -0.00000 0.00000 0.00000 1.77128 A2 2.77264 -0.00091 0.00001 -0.00005 -0.00004 2.77260 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 0.000042 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-4.390361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.726 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.7961 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.979 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4865 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.8603 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00692526 RMS(Int)= 0.00561867 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00561867 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00561867 Iteration 1 RMS(Cart)= 0.00218296 RMS(Int)= 0.00177423 Iteration 2 RMS(Cart)= 0.00068904 RMS(Int)= 0.00195658 Iteration 3 RMS(Cart)= 0.00021760 RMS(Int)= 0.00207984 Iteration 4 RMS(Cart)= 0.00006873 RMS(Int)= 0.00212393 Iteration 5 RMS(Cart)= 0.00002171 RMS(Int)= 0.00213833 Iteration 6 RMS(Cart)= 0.00000686 RMS(Int)= 0.00214292 Iteration 7 RMS(Cart)= 0.00000217 RMS(Int)= 0.00214438 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00214484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009751 -0.000000 -0.612555 2 8 0 -0.038080 -0.000000 3.127139 3 1 0 0.236146 0.000000 2.180843 4 1 0 -0.997999 0.000000 3.048654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.740000 0.000000 3 H 2.802557 0.985229 0.000000 4 H 3.797369 0.963122 1.508711 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 522.6284627 3.1168582 3.0983800 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.8649041955 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.8634006512 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004241 -0.000000 -0.008656 Rot= 1.000000 -0.000000 0.000361 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783488481 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071361 0.000000000 0.005785991 2 8 0.001713280 0.000000000 -0.010859938 3 1 -0.001617225 -0.000000000 0.005180888 4 1 -0.000024694 -0.000000000 -0.000106940 ------------------------------------------------------------------- Cartesian Forces: Max 0.010859938 RMS 0.003913922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608775 RMS 0.002996601 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 0.08845 R2 -0.05022 0.09863 R3 0.13512 -0.05789 0.37852 R4 -0.03896 0.02453 0.01670 0.56199 A1 0.00200 -0.00289 0.02010 -0.00257 0.16005 A2 -0.08387 0.07762 -0.18672 0.01953 -0.00776 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29875 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09198 0.15932 0.53759 0.56596 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.61717597D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820561 RMS(Int)= 0.00003179 Iteration 2 RMS(Cart)= 0.00003070 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06757 -0.00561 0.00000 0.00000 -0.00000 7.06757 R2 5.29606 -0.00018 0.00000 0.01639 0.01641 5.31248 R3 1.86181 -0.00560 0.00000 -0.01223 -0.01221 1.84960 R4 1.82004 0.00003 0.00000 0.00003 0.00003 1.82006 A1 1.77128 -0.00019 0.00000 0.00020 0.00020 1.77148 A2 2.77866 -0.00008 0.00000 -0.00916 -0.00916 2.76951 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.014465 0.001800 NO RMS Displacement 0.008204 0.001200 NO Predicted change in Energy=-3.304063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006451 -0.000000 -0.613015 2 8 0 -0.038686 -0.000000 3.126712 3 1 0 0.240132 0.000000 2.188498 4 1 0 -0.998079 0.000000 3.041887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.739999 0.000000 3 H 2.811241 0.978768 0.000000 4 H 3.790433 0.963136 1.503808 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 521.2777810 3.1170357 3.0985078 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.8887691068 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.8872662855 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004991 -0.000000 -0.000769 Rot= 1.000000 -0.000000 -0.000360 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783521727 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070350 0.000000000 0.005698721 2 8 0.000058190 0.000000000 -0.005684327 3 1 0.000011816 -0.000000000 -0.000014964 4 1 0.000000344 -0.000000000 0.000000571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698721 RMS 0.002323713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003898446 RMS 0.001780697 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= -3.32D-05 DEPred=-3.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7233D-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 0.08859 R2 -0.05028 0.09861 R3 0.13587 -0.05842 0.38114 R4 -0.03895 0.02452 0.01671 0.56199 A1 0.00203 -0.00291 0.02023 -0.00257 0.16006 A2 -0.08457 0.07825 -0.18852 0.01954 -0.00785 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29941 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09118 0.15931 0.54130 0.56649 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.06757 -0.00390 0.00000 0.00000 0.00000 7.06758 R2 5.31248 -0.00179 -0.00001 0.00002 0.00001 5.31249 R3 1.84960 -0.00171 0.00001 -0.00000 0.00001 1.84961 R4 1.82006 -0.00000 -0.00000 -0.00000 -0.00000 1.82006 A1 1.77148 0.00000 -0.00000 0.00000 0.00000 1.77148 A2 2.76951 -0.00092 0.00001 -0.00005 -0.00004 2.76947 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 0.000007 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-4.449450D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.74 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.8112 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9788 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.4981 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.681 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00694458 RMS(Int)= 0.00561578 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00561578 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00561578 Iteration 1 RMS(Cart)= 0.00218678 RMS(Int)= 0.00177150 Iteration 2 RMS(Cart)= 0.00068954 RMS(Int)= 0.00195347 Iteration 3 RMS(Cart)= 0.00021754 RMS(Int)= 0.00207635 Iteration 4 RMS(Cart)= 0.00006864 RMS(Int)= 0.00212025 Iteration 5 RMS(Cart)= 0.00002166 RMS(Int)= 0.00213457 Iteration 6 RMS(Cart)= 0.00000683 RMS(Int)= 0.00213914 Iteration 7 RMS(Cart)= 0.00000216 RMS(Int)= 0.00214058 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00214104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009442 -0.000000 -0.622682 2 8 0 -0.038896 -0.000000 3.131007 3 1 0 0.237894 0.000000 2.185711 4 1 0 -0.998623 0.000000 3.050046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.754000 0.000000 3 H 2.817669 0.984986 0.000000 4 H 3.808559 0.963136 1.508657 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 521.9384253 3.0935941 3.0753660 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.7699745602 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.7684825817 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004245 -0.000000 -0.008673 Rot= 1.000000 -0.000000 0.000359 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783338020 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071606 0.000000000 0.005769412 2 8 0.001727359 0.000000000 -0.010838417 3 1 -0.001631650 -0.000000000 0.005175910 4 1 -0.000024104 -0.000000000 -0.000106904 ------------------------------------------------------------------- Cartesian Forces: Max 0.010838417 RMS 0.003907372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005596179 RMS 0.002992016 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 0.08859 R2 -0.05028 0.09861 R3 0.13587 -0.05842 0.38114 R4 -0.03895 0.02452 0.01671 0.56199 A1 0.00203 -0.00291 0.02023 -0.00257 0.16006 A2 -0.08457 0.07825 -0.18852 0.01954 -0.00785 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.29941 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09132 0.15931 0.54092 0.56650 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.59853441D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00824017 RMS(Int)= 0.00003215 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.09403 -0.00560 0.00000 0.00000 0.00000 7.09403 R2 5.32462 -0.00017 0.00000 0.01643 0.01644 5.34106 R3 1.86135 -0.00559 0.00000 -0.01219 -0.01218 1.84918 R4 1.82006 0.00003 0.00000 0.00003 0.00003 1.82009 A1 1.77148 -0.00019 0.00000 0.00020 0.00020 1.77168 A2 2.77558 -0.00007 0.00000 -0.00922 -0.00921 2.76637 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003107 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.014506 0.001800 NO RMS Displacement 0.008238 0.001200 NO Predicted change in Energy=-3.294237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006134 -0.000000 -0.623132 2 8 0 -0.039518 -0.000000 3.130590 3 1 0 0.241899 0.000000 2.193387 4 1 0 -0.998698 0.000000 3.043237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.754000 0.000000 3 H 2.826370 0.978542 0.000000 4 H 3.801572 0.963149 1.503770 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 520.5887086 3.0937706 3.0754934 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.7938654699 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.7923742585 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004997 -0.000000 -0.000754 Rot= 1.000000 -0.000000 -0.000358 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783371168 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070598 0.000000000 0.005683299 2 8 0.000058953 0.000000000 -0.005669633 3 1 0.000011318 -0.000000000 -0.000014232 4 1 0.000000327 -0.000000000 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683299 RMS 0.002317567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889963 RMS 0.001776394 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= -3.31D-05 DEPred=-3.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7312D-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 0.08873 R2 -0.05033 0.09858 R3 0.13660 -0.05893 0.38376 R4 -0.03894 0.02451 0.01672 0.56199 A1 0.00207 -0.00294 0.02036 -0.00257 0.16006 A2 -0.08527 0.07887 -0.19031 0.01955 -0.00794 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30006 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.09053 0.15930 0.54445 0.56719 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.00002160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 7.09403 -0.00389 -0.00000 0.00000 0.00000 7.09403 R2 5.34106 -0.00179 -0.00001 0.00002 0.00001 5.34107 R3 1.84918 -0.00171 0.00001 -0.00000 0.00001 1.84919 R4 1.82009 -0.00000 -0.00000 -0.00000 -0.00000 1.82009 A1 1.77168 0.00000 -0.00000 0.00000 0.00000 1.77169 A2 2.76637 -0.00092 0.00001 -0.00004 -0.00004 2.76634 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 0.000007 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.274460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.754 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.8264 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9785 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9631 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.51 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.5015 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00696373 RMS(Int)= 0.00561269 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00561268 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00561268 Iteration 1 RMS(Cart)= 0.00219065 RMS(Int)= 0.00176881 Iteration 2 RMS(Cart)= 0.00069005 RMS(Int)= 0.00195041 Iteration 3 RMS(Cart)= 0.00021747 RMS(Int)= 0.00207290 Iteration 4 RMS(Cart)= 0.00006855 RMS(Int)= 0.00211662 Iteration 5 RMS(Cart)= 0.00002161 RMS(Int)= 0.00213086 Iteration 6 RMS(Cart)= 0.00000681 RMS(Int)= 0.00213540 Iteration 7 RMS(Cart)= 0.00000215 RMS(Int)= 0.00213683 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00213729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.009133 -0.000000 -0.632809 2 8 0 -0.039714 -0.000000 3.134874 3 1 0 0.239642 0.000000 2.190584 4 1 0 -0.999243 0.000000 3.051434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.768000 0.000000 3 H 2.832787 0.984745 0.000000 4 H 3.819747 0.963150 1.508607 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 521.2492193 3.0705885 3.0526061 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.6757847763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.6743043335 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004247 0.000000 -0.008689 Rot= 1.000000 0.000000 0.000358 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783187998 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071879 0.000000000 0.005750354 2 8 0.001741182 0.000000000 -0.010814137 3 1 -0.001645790 -0.000000000 0.005170648 4 1 -0.000023513 -0.000000000 -0.000106865 ------------------------------------------------------------------- Cartesian Forces: Max 0.010814137 RMS 0.003899842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005587036 RMS 0.002986696 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 0.08873 R2 -0.05033 0.09858 R3 0.13660 -0.05893 0.38376 R4 -0.03894 0.02451 0.01672 0.56199 A1 0.00207 -0.00294 0.02036 -0.00257 0.16006 A2 -0.08527 0.07887 -0.19031 0.01955 -0.00794 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30006 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09068 0.15930 0.54407 0.56719 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.58025588D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827523 RMS(Int)= 0.00003253 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.12049 -0.00558 0.00000 0.00000 0.00000 7.12049 R2 5.35319 -0.00017 0.00000 0.01646 0.01647 5.36967 R3 1.86090 -0.00559 0.00000 -0.01216 -0.01214 1.84875 R4 1.82009 0.00003 0.00000 0.00003 0.00003 1.82011 A1 1.77169 -0.00019 0.00000 0.00020 0.00020 1.77189 A2 2.77250 -0.00007 0.00000 -0.00927 -0.00926 2.76324 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003114 0.000450 NO RMS Force 0.001680 0.000300 NO Maximum Displacement 0.014548 0.001800 NO RMS Displacement 0.008273 0.001200 NO Predicted change in Energy=-3.285063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005816 -0.000000 -0.633250 2 8 0 -0.040352 -0.000000 3.134467 3 1 0 0.243666 0.000000 2.198283 4 1 0 -0.999312 0.000000 3.044583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.768000 0.000000 3 H 2.841505 0.978319 0.000000 4 H 3.812707 0.963163 1.503734 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 519.9005265 3.0707647 3.0527339 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.6997049437 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.6982253117 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005003 0.000000 -0.000739 Rot= 1.000000 0.000000 -0.000356 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783221055 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070885 0.000000000 0.005665327 2 8 0.000059360 0.000000000 -0.005651964 3 1 0.000011211 -0.000000000 -0.000013927 4 1 0.000000315 -0.000000000 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005665327 RMS 0.002310294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879642 RMS 0.001771250 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= -3.31D-05 DEPred=-3.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7397D-02 Trust test= 1.01D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08887 R2 -0.05038 0.09856 R3 0.13734 -0.05944 0.38638 R4 -0.03893 0.02450 0.01673 0.56199 A1 0.00211 -0.00297 0.02050 -0.00257 0.16007 A2 -0.08596 0.07949 -0.19210 0.01956 -0.00802 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.30071 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08988 0.15929 0.54739 0.56810 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 7.12049 -0.00388 -0.00000 0.00000 0.00000 7.12049 R2 5.36967 -0.00178 -0.00001 0.00002 0.00001 5.36968 R3 1.84875 -0.00170 0.00001 -0.00000 0.00001 1.84876 R4 1.82011 -0.00000 -0.00000 -0.00000 -0.00000 1.82011 A1 1.77189 0.00000 -0.00000 0.00000 0.00000 1.77190 A2 2.76324 -0.00093 0.00001 -0.00004 -0.00004 2.76320 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 0.000007 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.286481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.768 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.8415 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9783 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5219 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.3218 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00698316 RMS(Int)= 0.00560974 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00560974 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00560974 Iteration 1 RMS(Cart)= 0.00219443 RMS(Int)= 0.00176604 Iteration 2 RMS(Cart)= 0.00069051 RMS(Int)= 0.00194726 Iteration 3 RMS(Cart)= 0.00021739 RMS(Int)= 0.00206935 Iteration 4 RMS(Cart)= 0.00006845 RMS(Int)= 0.00211288 Iteration 5 RMS(Cart)= 0.00002156 RMS(Int)= 0.00212705 Iteration 6 RMS(Cart)= 0.00000679 RMS(Int)= 0.00213155 Iteration 7 RMS(Cart)= 0.00000214 RMS(Int)= 0.00213297 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00213342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008821 -0.000000 -0.642937 2 8 0 -0.040536 -0.000000 3.138740 3 1 0 0.241391 0.000000 2.195463 4 1 0 -0.999859 0.000000 3.052816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.782000 0.000000 3 H 2.847913 0.984507 0.000000 4 H 3.830930 0.963163 1.508561 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 520.5603534 3.0478377 3.0300967 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.5823286426 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.5808597034 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004249 0.000000 -0.008706 Rot= 1.000000 0.000000 0.000356 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783038490 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072185 0.000000000 0.005728870 2 8 0.001754606 0.000000000 -0.010786689 3 1 -0.001659514 -0.000000000 0.005164650 4 1 -0.000022908 -0.000000000 -0.000106831 ------------------------------------------------------------------- Cartesian Forces: Max 0.010786689 RMS 0.003891186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005580346 RMS 0.002980529 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 0.08887 R2 -0.05038 0.09856 R3 0.13734 -0.05944 0.38638 R4 -0.03893 0.02450 0.01673 0.56199 A1 0.00211 -0.00297 0.02050 -0.00257 0.16007 A2 -0.08596 0.07949 -0.19210 0.01956 -0.00802 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.30071 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.09003 0.15930 0.54703 0.56809 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.56116841D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00831090 RMS(Int)= 0.00003291 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000778 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.14694 -0.00557 0.00000 0.00000 0.00000 7.14694 R2 5.38178 -0.00016 0.00000 0.01649 0.01651 5.39828 R3 1.86045 -0.00558 0.00000 -0.01213 -0.01211 1.84834 R4 1.82011 0.00003 0.00000 0.00002 0.00002 1.82014 A1 1.77190 -0.00019 0.00000 0.00021 0.00021 1.77210 A2 2.76941 -0.00007 0.00000 -0.00933 -0.00932 2.76009 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.014591 0.001800 NO RMS Displacement 0.008309 0.001200 NO Predicted change in Energy=-3.275486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005495 -0.000000 -0.643368 2 8 0 -0.041190 -0.000000 3.138343 3 1 0 0.245435 0.000000 2.203185 4 1 0 -0.999922 0.000000 3.045923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.782000 0.000000 3 H 2.856648 0.978098 0.000000 4 H 3.823837 0.963177 1.503702 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 519.2126771 3.0480137 3.0302249 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.6062757578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.6048076726 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005009 -0.000000 -0.000723 Rot= 1.000000 -0.000000 -0.000355 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.783071451 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071207 0.000000000 0.005644906 2 8 0.000059461 0.000000000 -0.005631587 3 1 0.000011433 -0.000000000 -0.000013879 4 1 0.000000312 -0.000000000 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.005644906 RMS 0.002301968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867603 RMS 0.001765322 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= -3.30D-05 DEPred=-3.28D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7484D-02 Trust test= 1.01D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08902 R2 -0.05043 0.09852 R3 0.13808 -0.05996 0.38905 R4 -0.03892 0.02449 0.01675 0.56199 A1 0.00215 -0.00299 0.02063 -0.00257 0.16008 A2 -0.08666 0.08011 -0.19391 0.01956 -0.00811 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30138 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08923 0.15928 0.55008 0.56932 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 7.14694 -0.00387 -0.00000 0.00000 0.00000 7.14694 R2 5.39828 -0.00177 -0.00001 0.00002 0.00001 5.39829 R3 1.84834 -0.00169 0.00001 -0.00000 0.00001 1.84835 R4 1.82014 -0.00000 -0.00000 -0.00000 -0.00000 1.82014 A1 1.77210 0.00000 -0.00000 0.00000 0.00000 1.77211 A2 2.76009 -0.00093 0.00001 -0.00005 -0.00004 2.76005 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 0.000007 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.284974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.782 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.8566 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9781 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.534 -DE/DX = 0.0 ! ! A2 A(1,3,2) 158.1417 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00700265 RMS(Int)= 0.00560676 Iteration 2 RMS(Cart)= 0.00001556 RMS(Int)= 0.00560676 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00560676 Iteration 1 RMS(Cart)= 0.00219820 RMS(Int)= 0.00176324 Iteration 2 RMS(Cart)= 0.00069096 RMS(Int)= 0.00194407 Iteration 3 RMS(Cart)= 0.00021731 RMS(Int)= 0.00206577 Iteration 4 RMS(Cart)= 0.00006835 RMS(Int)= 0.00210910 Iteration 5 RMS(Cart)= 0.00002150 RMS(Int)= 0.00212319 Iteration 6 RMS(Cart)= 0.00000676 RMS(Int)= 0.00212767 Iteration 7 RMS(Cart)= 0.00000213 RMS(Int)= 0.00212908 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00212953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008506 -0.000000 -0.653066 2 8 0 -0.041361 -0.000000 3.142606 3 1 0 0.243143 0.000000 2.200350 4 1 0 -1.000471 0.000000 3.054192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.796000 0.000000 3 H 2.863046 0.984271 0.000000 4 H 3.842108 0.963177 1.508517 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.8714434 3.0253382 3.0078344 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.4895973105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.4881398404 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004250 0.000000 -0.008721 Rot= 1.000000 0.000000 0.000354 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782889556 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072520 0.000000000 0.005705081 2 8 0.001767693 0.000000000 -0.010756364 3 1 -0.001672880 -0.000000000 0.005158079 4 1 -0.000022293 -0.000000000 -0.000106796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010756364 RMS 0.003881511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005572522 RMS 0.002973597 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 0.08902 R2 -0.05043 0.09852 R3 0.13808 -0.05996 0.38905 R4 -0.03892 0.02449 0.01675 0.56199 A1 0.00215 -0.00299 0.02063 -0.00257 0.16008 A2 -0.08666 0.08011 -0.19391 0.01956 -0.00811 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30138 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08937 0.15929 0.54974 0.56929 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.54159458D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00834810 RMS(Int)= 0.00003330 Iteration 2 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000786 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000104 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 7.17340 -0.00555 0.00000 0.00000 0.00000 7.17340 R2 5.41037 -0.00016 0.00000 0.01652 0.01654 5.42691 R3 1.86000 -0.00557 0.00000 -0.01210 -0.01208 1.84792 R4 1.82014 0.00003 0.00000 0.00002 0.00002 1.82017 A1 1.77211 -0.00019 0.00000 0.00021 0.00021 1.77231 A2 2.76631 -0.00007 0.00000 -0.00938 -0.00937 2.75694 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003126 0.000450 NO RMS Force 0.001683 0.000300 NO Maximum Displacement 0.014636 0.001800 NO RMS Displacement 0.008346 0.001200 NO Predicted change in Energy=-3.265666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005170 0.000000 -0.653487 2 8 0 -0.042031 0.000000 3.142220 3 1 0 0.247207 -0.000000 2.208095 4 1 0 -1.000528 -0.000000 3.047254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.796000 0.000000 3 H 2.871799 0.977879 0.000000 4 H 3.834959 0.963190 1.503673 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.5245241 3.0255141 3.0079630 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.5135696551 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.5121130815 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005017 0.000000 -0.000707 Rot= 1.000000 0.000000 -0.000353 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782922419 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071553 -0.000000000 0.005622191 2 8 0.000059296 -0.000000000 -0.005608702 3 1 0.000011936 0.000000000 -0.000014046 4 1 0.000000320 0.000000000 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005622191 RMS 0.002292661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003853962 RMS 0.001758662 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= -3.29D-05 DEPred=-3.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7577D-02 Trust test= 1.01D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08916 R2 -0.05049 0.09849 R3 0.13885 -0.06048 0.39178 R4 -0.03891 0.02448 0.01676 0.56199 A1 0.00218 -0.00302 0.02076 -0.00257 0.16008 A2 -0.08738 0.08074 -0.19578 0.01957 -0.00821 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30207 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08856 0.15928 0.55246 0.57096 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00069. Iteration 1 RMS(Cart)= 0.00002525 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 7.17340 -0.00385 -0.00000 0.00000 0.00000 7.17340 R2 5.42691 -0.00176 -0.00001 0.00003 0.00001 5.42693 R3 1.84792 -0.00168 0.00001 -0.00000 0.00001 1.84793 R4 1.82017 -0.00000 -0.00000 -0.00000 -0.00000 1.82017 A1 1.77231 0.00000 -0.00000 0.00000 0.00000 1.77232 A2 2.75694 -0.00094 0.00001 -0.00005 -0.00004 2.75690 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 0.000007 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.271587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.796 -DE/DX = -0.0039 ! ! R2 R(1,3) 2.8718 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9779 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5461 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.961 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00702221 RMS(Int)= 0.00560375 Iteration 2 RMS(Cart)= 0.00001570 RMS(Int)= 0.00560374 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00560374 Iteration 1 RMS(Cart)= 0.00220195 RMS(Int)= 0.00176041 Iteration 2 RMS(Cart)= 0.00069140 RMS(Int)= 0.00194085 Iteration 3 RMS(Cart)= 0.00021721 RMS(Int)= 0.00206215 Iteration 4 RMS(Cart)= 0.00006825 RMS(Int)= 0.00210529 Iteration 5 RMS(Cart)= 0.00002145 RMS(Int)= 0.00211930 Iteration 6 RMS(Cart)= 0.00000674 RMS(Int)= 0.00212375 Iteration 7 RMS(Cart)= 0.00000212 RMS(Int)= 0.00212515 Iteration 8 RMS(Cart)= 0.00000067 RMS(Int)= 0.00212559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.008187 0.000000 -0.663194 2 8 0 -0.042189 0.000000 3.146473 3 1 0 0.244900 -0.000000 2.205245 4 1 0 -1.001079 -0.000000 3.055558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.810000 0.000000 3 H 2.878189 0.984038 0.000000 4 H 3.853276 0.963190 1.508476 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 519.1818868 3.0030864 2.9858156 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.3975827101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.3961366723 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004251 -0.000000 -0.008737 Rot= 1.000000 -0.000000 0.000352 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782741257 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072871 -0.000000000 0.005679162 2 8 0.001780482 -0.000000000 -0.010723326 3 1 -0.001685941 0.000000000 0.005150922 4 1 -0.000021671 0.000000000 -0.000106759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010723326 RMS 0.003870877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005563627 RMS 0.002965945 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 0.08916 R2 -0.05049 0.09849 R3 0.13885 -0.06048 0.39178 R4 -0.03891 0.02448 0.01676 0.56199 A1 0.00218 -0.00302 0.02076 -0.00257 0.16008 A2 -0.08738 0.08074 -0.19578 0.01957 -0.00821 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30207 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08871 0.15928 0.55216 0.57089 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.52136283D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00838723 RMS(Int)= 0.00003371 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.19986 -0.00553 0.00000 0.00000 0.00000 7.19986 R2 5.43899 -0.00015 0.00000 0.01656 0.01658 5.45557 R3 1.85956 -0.00556 0.00000 -0.01206 -0.01205 1.84752 R4 1.82017 0.00003 0.00000 0.00002 0.00002 1.82019 A1 1.77232 -0.00019 0.00000 0.00021 0.00021 1.77253 A2 2.76320 -0.00007 0.00000 -0.00944 -0.00943 2.75377 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003131 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.014683 0.001800 NO RMS Displacement 0.008385 0.001200 NO Predicted change in Energy=-3.255514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004841 -0.000000 -0.663604 2 8 0 -0.042877 -0.000000 3.146097 3 1 0 0.248985 0.000000 2.213015 4 1 0 -1.001131 0.000000 3.048575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.810000 0.000000 3 H 2.886961 0.977663 0.000000 4 H 3.846070 0.963203 1.503646 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.8353551 3.0032623 2.9859449 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.4215783107 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.4201332111 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005026 -0.000000 -0.000691 Rot= 1.000000 -0.000000 -0.000351 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782774018 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071903 0.000000000 0.005597392 2 8 0.000058936 0.000000000 -0.005583575 3 1 0.000012635 -0.000000000 -0.000014373 4 1 0.000000332 -0.000000000 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597392 RMS 0.002282472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003838869 RMS 0.001751338 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= -3.28D-05 DEPred=-3.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7678D-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 0.08932 R2 -0.05054 0.09846 R3 0.13964 -0.06103 0.39459 R4 -0.03890 0.02447 0.01678 0.56199 A1 0.00222 -0.00305 0.02090 -0.00257 0.16009 A2 -0.08812 0.08140 -0.19770 0.01958 -0.00830 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30278 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08788 0.15927 0.55447 0.57310 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.00002782 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 7.19986 -0.00384 -0.00000 0.00000 0.00000 7.19986 R2 5.45557 -0.00175 -0.00001 0.00003 0.00002 5.45558 R3 1.84752 -0.00167 0.00001 -0.00000 0.00001 1.84752 R4 1.82019 -0.00000 -0.00000 -0.00000 -0.00000 1.82019 A1 1.77253 0.00000 -0.00000 0.00000 0.00000 1.77253 A2 2.75377 -0.00094 0.00001 -0.00005 -0.00005 2.75373 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 0.000046 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.249049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.81 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.887 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.9777 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5584 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.7795 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00704187 RMS(Int)= 0.00560070 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00560069 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00560069 Iteration 1 RMS(Cart)= 0.00220569 RMS(Int)= 0.00175754 Iteration 2 RMS(Cart)= 0.00069182 RMS(Int)= 0.00193759 Iteration 3 RMS(Cart)= 0.00021711 RMS(Int)= 0.00205849 Iteration 4 RMS(Cart)= 0.00006814 RMS(Int)= 0.00210144 Iteration 5 RMS(Cart)= 0.00002139 RMS(Int)= 0.00211537 Iteration 6 RMS(Cart)= 0.00000671 RMS(Int)= 0.00211978 Iteration 7 RMS(Cart)= 0.00000211 RMS(Int)= 0.00212117 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00212161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007862 -0.000000 -0.673321 2 8 0 -0.043023 -0.000000 3.150340 3 1 0 0.246663 0.000000 2.210149 4 1 0 -1.001685 0.000000 3.056914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.824000 0.000000 3 H 2.893342 0.983807 0.000000 4 H 3.864432 0.963204 1.508437 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 518.4910315 2.9810790 2.9640372 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.3062766097 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.3048419650 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004251 0.000000 -0.008752 Rot= 1.000000 0.000000 0.000350 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782593647 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073217 0.000000000 0.005651338 2 8 0.001793040 0.000000000 -0.010687809 3 1 -0.001698780 -0.000000000 0.005143188 4 1 -0.000021042 -0.000000000 -0.000106718 ------------------------------------------------------------------- Cartesian Forces: Max 0.010687809 RMS 0.003859375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005553767 RMS 0.002957641 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 0.08932 R2 -0.05054 0.09846 R3 0.13964 -0.06103 0.39459 R4 -0.03890 0.02447 0.01678 0.56199 A1 0.00222 -0.00305 0.02090 -0.00257 0.16009 A2 -0.08812 0.08140 -0.19770 0.01958 -0.00830 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30278 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08803 0.15927 0.55420 0.57299 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.50031048D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00842840 RMS(Int)= 0.00003415 Iteration 2 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.22631 -0.00551 0.00000 0.00000 0.00000 7.22631 R2 5.46762 -0.00014 0.00000 0.01660 0.01661 5.48424 R3 1.85913 -0.00555 0.00000 -0.01203 -0.01201 1.84711 R4 1.82019 0.00003 0.00000 0.00002 0.00002 1.82022 A1 1.77253 -0.00019 0.00000 0.00021 0.00021 1.77274 A2 2.76008 -0.00007 0.00000 -0.00950 -0.00950 2.75058 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003136 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.014733 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-3.244949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004505 0.000000 -0.673721 2 8 0 -0.043728 0.000000 3.149975 3 1 0 0.250771 -0.000000 2.217946 4 1 0 -1.001730 -0.000000 3.049882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.824000 0.000000 3 H 2.902134 0.977450 0.000000 4 H 3.857166 0.963216 1.503622 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.1444994 2.9812551 2.9641672 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.3302931412 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.3288594754 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005036 0.000000 -0.000673 Rot= 1.000000 0.000000 -0.000350 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782626301 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072236 -0.000000000 0.005570758 2 8 0.000058474 -0.000000000 -0.005556537 3 1 0.000013418 0.000000000 -0.000014776 4 1 0.000000344 0.000000000 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005570758 RMS 0.002271517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003822510 RMS 0.001743435 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= -3.27D-05 DEPred=-3.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7787D-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 0.08948 R2 -0.05061 0.09844 R3 0.14046 -0.06159 0.39750 R4 -0.03889 0.02446 0.01679 0.56199 A1 0.00226 -0.00307 0.02104 -0.00257 0.16010 A2 -0.08889 0.08208 -0.19970 0.01958 -0.00840 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30353 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08718 0.15926 0.55607 0.57579 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00061. Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 7.22631 -0.00382 -0.00000 0.00000 0.00000 7.22631 R2 5.48424 -0.00174 -0.00001 0.00003 0.00002 5.48426 R3 1.84711 -0.00166 0.00001 -0.00000 0.00001 1.84712 R4 1.82022 -0.00000 -0.00000 -0.00000 -0.00000 1.82021 A1 1.77274 0.00000 -0.00000 0.00000 0.00000 1.77275 A2 2.75058 -0.00095 0.00001 -0.00005 -0.00005 2.75054 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 0.000008 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.220683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.824 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.9021 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9774 -DE/DX = -0.0017 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5707 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.5969 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00706164 RMS(Int)= 0.00559761 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00559760 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00559760 Iteration 1 RMS(Cart)= 0.00220942 RMS(Int)= 0.00175465 Iteration 2 RMS(Cart)= 0.00069223 RMS(Int)= 0.00193430 Iteration 3 RMS(Cart)= 0.00021700 RMS(Int)= 0.00205478 Iteration 4 RMS(Cart)= 0.00006804 RMS(Int)= 0.00209754 Iteration 5 RMS(Cart)= 0.00002133 RMS(Int)= 0.00211139 Iteration 6 RMS(Cart)= 0.00000669 RMS(Int)= 0.00211577 Iteration 7 RMS(Cart)= 0.00000210 RMS(Int)= 0.00211715 Iteration 8 RMS(Cart)= 0.00000066 RMS(Int)= 0.00211758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007532 0.000000 -0.683447 2 8 0 -0.043861 0.000000 3.154208 3 1 0 0.248434 -0.000000 2.215065 4 1 0 -1.002287 -0.000000 3.058256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.838000 0.000000 3 H 2.908506 0.983579 0.000000 4 H 3.875574 0.963217 1.508401 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.7982877 2.9593126 2.9424957 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.2156705554 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.2142472623 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004252 -0.000000 -0.008767 Rot= 1.000000 -0.000000 0.000348 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782446770 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073537 -0.000000000 0.005621867 2 8 0.001805452 -0.000000000 -0.010650106 3 1 -0.001711506 0.000000000 0.005134911 4 1 -0.000020410 0.000000000 -0.000106672 ------------------------------------------------------------------- Cartesian Forces: Max 0.010650106 RMS 0.003847115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005543081 RMS 0.002948770 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 0.08948 R2 -0.05061 0.09844 R3 0.14046 -0.06159 0.39750 R4 -0.03889 0.02446 0.01679 0.56199 A1 0.00226 -0.00307 0.02104 -0.00257 0.16010 A2 -0.08889 0.08208 -0.19970 0.01958 -0.00840 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30353 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08733 0.15926 0.55585 0.57563 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.47831015D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847139 RMS(Int)= 0.00003460 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000816 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.25277 -0.00548 0.00000 0.00000 0.00000 7.25277 R2 5.49628 -0.00014 0.00000 0.01664 0.01665 5.51293 R3 1.85869 -0.00554 0.00000 -0.01200 -0.01198 1.84672 R4 1.82022 0.00003 0.00000 0.00002 0.00002 1.82024 A1 1.77275 -0.00019 0.00000 0.00021 0.00021 1.77296 A2 2.75694 -0.00006 0.00000 -0.00957 -0.00956 2.74738 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.014784 0.001800 NO RMS Displacement 0.008469 0.001200 NO Predicted change in Energy=-3.233907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004162 0.000000 -0.683835 2 8 0 -0.044585 0.000000 3.153855 3 1 0 0.252567 -0.000000 2.222888 4 1 0 -1.002326 -0.000000 3.051174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.838000 0.000000 3 H 2.917319 0.977240 0.000000 4 H 3.868244 0.963229 1.503600 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 516.4514440 2.9594891 2.9426266 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.2397053270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.2382830525 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005048 0.000000 -0.000655 Rot= 1.000000 0.000000 -0.000348 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782479312 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072526 -0.000000000 0.005542567 2 8 0.000058011 -0.000000000 -0.005527956 3 1 0.000014162 0.000000000 -0.000015166 4 1 0.000000353 0.000000000 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542567 RMS 0.002259930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003805088 RMS 0.001735045 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= -3.25D-05 DEPred=-3.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7901D-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 0.08966 R2 -0.05068 0.09841 R3 0.14130 -0.06218 0.40050 R4 -0.03888 0.02445 0.01681 0.56199 A1 0.00230 -0.00310 0.02118 -0.00257 0.16010 A2 -0.08968 0.08278 -0.20176 0.01959 -0.00850 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30430 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08646 0.15925 0.55729 0.57899 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00057. Iteration 1 RMS(Cart)= 0.00003327 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 7.25277 -0.00381 -0.00000 0.00000 0.00000 7.25277 R2 5.51293 -0.00173 -0.00001 0.00003 0.00002 5.51296 R3 1.84672 -0.00164 0.00001 -0.00000 0.00001 1.84672 R4 1.82024 -0.00000 -0.00000 -0.00000 -0.00000 1.82024 A1 1.77296 0.00000 -0.00000 0.00000 0.00000 1.77296 A2 2.74738 -0.00095 0.00001 -0.00006 -0.00005 2.74732 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 0.000008 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.191504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.838 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.9173 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9772 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.583 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.4131 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00708153 RMS(Int)= 0.00559447 Iteration 2 RMS(Cart)= 0.00001612 RMS(Int)= 0.00559447 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00559447 Iteration 1 RMS(Cart)= 0.00221314 RMS(Int)= 0.00175171 Iteration 2 RMS(Cart)= 0.00069262 RMS(Int)= 0.00193096 Iteration 3 RMS(Cart)= 0.00021688 RMS(Int)= 0.00205103 Iteration 4 RMS(Cart)= 0.00006792 RMS(Int)= 0.00209359 Iteration 5 RMS(Cart)= 0.00002127 RMS(Int)= 0.00210736 Iteration 6 RMS(Cart)= 0.00000666 RMS(Int)= 0.00211171 Iteration 7 RMS(Cart)= 0.00000209 RMS(Int)= 0.00211308 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00211351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.007194 0.000000 -0.693571 2 8 0 -0.044705 0.000000 3.158079 3 1 0 0.250215 -0.000000 2.219993 4 1 0 -1.002886 -0.000000 3.059582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.852000 0.000000 3 H 2.923682 0.983353 0.000000 4 H 3.886698 0.963230 1.508367 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 517.1032298 2.9377839 2.9211879 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.1257558541 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.1243438687 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004252 -0.000000 -0.008783 Rot= 1.000000 -0.000000 0.000347 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782300664 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073806 -0.000000000 0.005591024 2 8 0.001817812 -0.000000000 -0.010610545 3 1 -0.001724230 0.000000000 0.005126142 4 1 -0.000019777 0.000000000 -0.000106621 ------------------------------------------------------------------- Cartesian Forces: Max 0.010610545 RMS 0.003834223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005531728 RMS 0.002939427 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 0.08966 R2 -0.05068 0.09841 R3 0.14130 -0.06218 0.40050 R4 -0.03888 0.02445 0.01681 0.56199 A1 0.00230 -0.00310 0.02118 -0.00257 0.16010 A2 -0.08968 0.08278 -0.20176 0.01959 -0.00850 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30430 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08661 0.15926 0.55712 0.57879 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.45529455D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851569 RMS(Int)= 0.00003506 Iteration 2 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Iteration 1 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.27922 -0.00546 0.00000 0.00000 0.00000 7.27922 R2 5.52496 -0.00013 0.00000 0.01668 0.01669 5.54165 R3 1.85827 -0.00553 0.00000 -0.01196 -0.01194 1.84632 R4 1.82024 0.00003 0.00000 0.00002 0.00002 1.82026 A1 1.77296 -0.00019 0.00000 0.00021 0.00021 1.77317 A2 2.75377 -0.00006 0.00000 -0.00964 -0.00963 2.74415 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003146 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.014837 0.001800 NO RMS Displacement 0.008513 0.001200 NO Predicted change in Energy=-3.222356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003811 -0.000000 -0.693948 2 8 0 -0.045447 -0.000000 3.157737 3 1 0 0.254373 0.000000 2.227844 4 1 0 -1.002918 0.000000 3.052450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.852000 0.000000 3 H 2.932516 0.977033 0.000000 4 H 3.879304 0.963242 1.503581 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.7559234 2.9379608 2.9213197 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.1498058698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.1483949420 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005061 -0.000000 -0.000637 Rot= 1.000000 -0.000000 -0.000347 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782333090 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072751 0.000000000 0.005513090 2 8 0.000057645 0.000000000 -0.005498198 3 1 0.000014749 -0.000000000 -0.000015449 4 1 0.000000357 -0.000000000 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.005513090 RMS 0.002247840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003786805 RMS 0.001726262 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= -3.24D-05 DEPred=-3.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8021D-02 Trust test= 1.01D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.08983 R2 -0.05075 0.09839 R3 0.14217 -0.06278 0.40358 R4 -0.03887 0.02443 0.01683 0.56198 A1 0.00234 -0.00312 0.02132 -0.00257 0.16011 A2 -0.09049 0.08350 -0.20388 0.01960 -0.00860 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30510 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08573 0.15924 0.55821 0.58262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.00003549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.27922 -0.00379 -0.00000 0.00000 0.00000 7.27922 R2 5.54165 -0.00172 -0.00001 0.00003 0.00002 5.54168 R3 1.84632 -0.00163 0.00001 -0.00000 0.00001 1.84633 R4 1.82026 -0.00000 -0.00000 -0.00000 -0.00000 1.82026 A1 1.77317 0.00000 -0.00000 0.00000 0.00000 1.77318 A2 2.74415 -0.00095 0.00001 -0.00006 -0.00006 2.74409 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 0.000009 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.169240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.852 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.9325 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.977 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9632 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.5953 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.228 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00710154 RMS(Int)= 0.00559129 Iteration 2 RMS(Cart)= 0.00001625 RMS(Int)= 0.00559129 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00559129 Iteration 1 RMS(Cart)= 0.00221685 RMS(Int)= 0.00174874 Iteration 2 RMS(Cart)= 0.00069300 RMS(Int)= 0.00192758 Iteration 3 RMS(Cart)= 0.00021675 RMS(Int)= 0.00204723 Iteration 4 RMS(Cart)= 0.00006781 RMS(Int)= 0.00208958 Iteration 5 RMS(Cart)= 0.00002121 RMS(Int)= 0.00210327 Iteration 6 RMS(Cart)= 0.00000664 RMS(Int)= 0.00210760 Iteration 7 RMS(Cart)= 0.00000208 RMS(Int)= 0.00210896 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00210938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006848 -0.000000 -0.703694 2 8 0 -0.045555 -0.000000 3.161951 3 1 0 0.252006 0.000000 2.224932 4 1 0 -1.003481 -0.000000 3.060893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.866000 0.000000 3 H 2.938869 0.983131 0.000000 4 H 3.897804 0.963243 1.508336 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 516.4056722 2.9164895 2.9001106 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.0365236443 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.0351229208 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004253 0.000000 -0.008798 Rot= 1.000000 0.000000 0.000345 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782155358 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000074005 0.000000000 0.005559070 2 8 0.001830204 0.000000000 -0.010569456 3 1 -0.001737054 -0.000000000 0.005116950 4 1 -0.000019145 -0.000000000 -0.000106564 ------------------------------------------------------------------- Cartesian Forces: Max 0.010569456 RMS 0.003820821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519871 RMS 0.002929704 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 0.08983 R2 -0.05075 0.09839 R3 0.14217 -0.06278 0.40358 R4 -0.03887 0.02443 0.01683 0.56198 A1 0.00234 -0.00312 0.02132 -0.00257 0.16011 A2 -0.09049 0.08350 -0.20388 0.01960 -0.00860 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30510 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08588 0.15925 0.55807 0.58238 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.43127731D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00856060 RMS(Int)= 0.00003553 Iteration 2 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000838 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000838 Iteration 1 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.30568 -0.00544 0.00000 0.00000 0.00000 7.30568 R2 5.55366 -0.00012 0.00000 0.01672 0.01673 5.57039 R3 1.85785 -0.00552 0.00000 -0.01192 -0.01191 1.84594 R4 1.82027 0.00003 0.00000 0.00002 0.00002 1.82029 A1 1.77318 -0.00019 0.00000 0.00021 0.00021 1.77339 A2 2.75059 -0.00006 0.00000 -0.00971 -0.00970 2.74089 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003151 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.014890 0.001800 NO RMS Displacement 0.008558 0.001200 NO Predicted change in Energy=-3.210305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003453 0.000000 -0.704059 2 8 0 -0.046316 0.000000 3.161621 3 1 0 0.256189 -0.000000 2.232812 4 1 0 -1.003508 -0.000000 3.053708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.866000 0.000000 3 H 2.947725 0.976829 0.000000 4 H 3.890344 0.963255 1.503564 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.0579669 2.9166668 2.9002434 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 33.0605857389 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 33.0591861111 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005075 0.000000 -0.000618 Rot= 1.000000 0.000000 -0.000345 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782187664 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072896 -0.000000000 0.005482573 2 8 0.000057454 -0.000000000 -0.005467583 3 1 0.000015090 0.000000000 -0.000015547 4 1 0.000000352 0.000000000 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005482573 RMS 0.002235363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003767840 RMS 0.001717165 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= -3.23D-05 DEPred=-3.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8142D-02 Trust test= 1.01D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09001 R2 -0.05082 0.09837 R3 0.14305 -0.06339 0.40671 R4 -0.03886 0.02442 0.01685 0.56198 A1 0.00238 -0.00315 0.02146 -0.00256 0.16012 A2 -0.09131 0.08423 -0.20604 0.01961 -0.00870 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30591 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08500 0.15924 0.55889 0.58657 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.30568 -0.00377 -0.00000 0.00000 0.00000 7.30568 R2 5.57039 -0.00171 -0.00001 0.00003 0.00003 5.57042 R3 1.84594 -0.00162 0.00001 -0.00000 0.00001 1.84595 R4 1.82029 -0.00000 -0.00000 0.00000 0.00000 1.82029 A1 1.77339 0.00000 -0.00000 0.00000 0.00000 1.77339 A2 2.74089 -0.00095 0.00000 -0.00006 -0.00006 2.74083 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 0.000009 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.159099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.866 -DE/DX = -0.0038 ! ! R2 R(1,3) 2.9477 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9768 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6077 -DE/DX = 0.0 ! ! A2 A(1,3,2) 157.0415 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00712166 RMS(Int)= 0.00558807 Iteration 2 RMS(Cart)= 0.00001639 RMS(Int)= 0.00558806 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00558806 Iteration 1 RMS(Cart)= 0.00222056 RMS(Int)= 0.00174573 Iteration 2 RMS(Cart)= 0.00069336 RMS(Int)= 0.00192415 Iteration 3 RMS(Cart)= 0.00021662 RMS(Int)= 0.00204338 Iteration 4 RMS(Cart)= 0.00006769 RMS(Int)= 0.00208553 Iteration 5 RMS(Cart)= 0.00002115 RMS(Int)= 0.00209914 Iteration 6 RMS(Cart)= 0.00000661 RMS(Int)= 0.00210344 Iteration 7 RMS(Cart)= 0.00000207 RMS(Int)= 0.00210478 Iteration 8 RMS(Cart)= 0.00000065 RMS(Int)= 0.00210520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006495 0.000000 -0.713814 2 8 0 -0.046410 0.000000 3.165825 3 1 0 0.253806 -0.000000 2.229884 4 1 0 -1.004074 -0.000000 3.062187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.880000 0.000000 3 H 2.954068 0.982912 0.000000 4 H 3.908892 0.963256 1.508307 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.7057033 2.8954260 2.8792604 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.9479650388 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.9465755293 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004254 -0.000000 -0.008814 Rot= 1.000000 -0.000000 0.000343 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782010878 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000074121 -0.000000000 0.005526225 2 8 0.001842689 -0.000000000 -0.010527132 3 1 -0.001750051 0.000000000 0.005107410 4 1 -0.000018517 0.000000000 -0.000106502 ------------------------------------------------------------------- Cartesian Forces: Max 0.010527132 RMS 0.003807018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005507653 RMS 0.002919686 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 0.09001 R2 -0.05082 0.09837 R3 0.14305 -0.06339 0.40671 R4 -0.03886 0.02442 0.01685 0.56198 A1 0.00238 -0.00315 0.02146 -0.00256 0.16012 A2 -0.09131 0.08423 -0.20604 0.01961 -0.00870 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30591 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08515 0.15924 0.55878 0.58631 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.40635803D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00860534 RMS(Int)= 0.00003601 Iteration 2 RMS(Cart)= 0.00003480 RMS(Int)= 0.00000849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000849 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00541 0.00000 0.00000 0.00000 7.33214 R2 5.58238 -0.00011 0.00000 0.01676 0.01678 5.59916 R3 1.85743 -0.00551 0.00000 -0.01189 -0.01187 1.84556 R4 1.82029 0.00003 0.00000 0.00002 0.00002 1.82031 A1 1.77339 -0.00019 0.00000 0.00021 0.00021 1.77360 A2 2.74738 -0.00006 0.00000 -0.00977 -0.00976 2.73762 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003155 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.014943 0.001800 NO RMS Displacement 0.008602 0.001200 NO Predicted change in Energy=-3.197804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003087 -0.000000 -0.714167 2 8 0 -0.047190 -0.000000 3.165507 3 1 0 0.258014 0.000000 2.237792 4 1 0 -1.004093 0.000000 3.054951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.880000 0.000000 3 H 2.962946 0.976630 0.000000 4 H 3.901367 0.963268 1.503551 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.3578945 2.8956038 2.8793941 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.9720360709 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.9706476943 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005088 -0.000000 -0.000600 Rot= 1.000000 -0.000000 -0.000344 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.782043058 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072955 0.000000000 0.005451201 2 8 0.000057479 0.000000000 -0.005436342 3 1 0.000015136 -0.000000000 -0.000015416 4 1 0.000000339 -0.000000000 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005451201 RMS 0.002222583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003748328 RMS 0.001707817 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= -3.22D-05 DEPred=-3.20D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8262D-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 0.09019 R2 -0.05089 0.09835 R3 0.14393 -0.06401 0.40989 R4 -0.03884 0.02441 0.01687 0.56198 A1 0.00241 -0.00318 0.02161 -0.00256 0.16012 A2 -0.09213 0.08496 -0.20821 0.01961 -0.00880 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30674 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08426 0.15923 0.55941 0.59073 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.33214 -0.00375 -0.00000 0.00000 0.00000 7.33214 R2 5.59916 -0.00169 -0.00001 0.00004 0.00003 5.59918 R3 1.84556 -0.00161 0.00001 -0.00000 0.00000 1.84557 R4 1.82031 -0.00000 -0.00000 0.00000 0.00000 1.82031 A1 1.77360 0.00000 -0.00000 0.00000 0.00000 1.77361 A2 2.73762 -0.00096 0.00000 -0.00006 -0.00006 2.73756 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 0.000009 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.164062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.88 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.9629 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9766 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.62 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.8538 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00714190 RMS(Int)= 0.00558480 Iteration 2 RMS(Cart)= 0.00001652 RMS(Int)= 0.00558480 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00558480 Iteration 1 RMS(Cart)= 0.00222424 RMS(Int)= 0.00174268 Iteration 2 RMS(Cart)= 0.00069370 RMS(Int)= 0.00192069 Iteration 3 RMS(Cart)= 0.00021647 RMS(Int)= 0.00203949 Iteration 4 RMS(Cart)= 0.00006756 RMS(Int)= 0.00208143 Iteration 5 RMS(Cart)= 0.00002109 RMS(Int)= 0.00209496 Iteration 6 RMS(Cart)= 0.00000658 RMS(Int)= 0.00209922 Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00210056 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00210097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006135 -0.000000 -0.723933 2 8 0 -0.047270 -0.000000 3.169701 3 1 0 0.255616 0.000000 2.234847 4 1 0 -1.004663 0.000000 3.063466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.894000 0.000000 3 H 2.969279 0.982696 0.000000 4 H 3.919962 0.963269 1.508281 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 515.0036709 2.8745900 2.8586340 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.8600713061 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.8586929607 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004256 -0.000000 -0.008829 Rot= 1.000000 -0.000000 0.000341 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781867240 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000074151 0.000000000 0.005492644 2 8 0.001855295 0.000000000 -0.010483792 3 1 -0.001763250 -0.000000000 0.005097585 4 1 -0.000017895 -0.000000000 -0.000106437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010483792 RMS 0.003792896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005495178 RMS 0.002909434 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 0.09019 R2 -0.05089 0.09835 R3 0.14393 -0.06401 0.40989 R4 -0.03884 0.02441 0.01687 0.56198 A1 0.00241 -0.00318 0.02161 -0.00256 0.16012 A2 -0.09213 0.08496 -0.20821 0.01961 -0.00880 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30674 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08442 0.15923 0.55931 0.59044 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.38070403D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00864918 RMS(Int)= 0.00003648 Iteration 2 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.35859 -0.00539 0.00000 0.00000 0.00000 7.35859 R2 5.61112 -0.00011 0.00000 0.01680 0.01682 5.62794 R3 1.85703 -0.00550 0.00000 -0.01185 -0.01183 1.84519 R4 1.82031 0.00003 0.00000 0.00002 0.00002 1.82034 A1 1.77361 -0.00019 0.00000 0.00021 0.00021 1.77382 A2 2.74415 -0.00005 0.00000 -0.00984 -0.00983 2.73432 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.014995 0.001800 NO RMS Displacement 0.008646 0.001200 NO Predicted change in Energy=-3.184940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002715 0.000000 -0.724274 2 8 0 -0.048070 0.000000 3.169394 3 1 0 0.259848 -0.000000 2.242783 4 1 0 -1.004675 -0.000000 3.056179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.894000 0.000000 3 H 2.978178 0.976434 0.000000 4 H 3.912373 0.963281 1.503540 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 513.6562606 2.8747680 2.8587684 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.8841483434 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.8827711673 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005100 0.000000 -0.000582 Rot= 1.000000 0.000000 -0.000342 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781899291 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072930 -0.000000000 0.005419089 2 8 0.000057720 -0.000000000 -0.005404592 3 1 0.000014892 0.000000000 -0.000015052 4 1 0.000000318 0.000000000 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005419089 RMS 0.002209548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728346 RMS 0.001698255 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= -3.21D-05 DEPred=-3.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8379D-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 0.09036 R2 -0.05096 0.09832 R3 0.14481 -0.06462 0.41307 R4 -0.03883 0.02439 0.01689 0.56198 A1 0.00245 -0.00320 0.02175 -0.00256 0.16013 A2 -0.09294 0.08568 -0.21037 0.01962 -0.00891 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30756 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08353 0.15922 0.55980 0.59501 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.35859 -0.00373 -0.00000 0.00000 0.00000 7.35859 R2 5.62794 -0.00168 -0.00001 0.00004 0.00003 5.62797 R3 1.84519 -0.00159 0.00000 -0.00000 0.00000 1.84520 R4 1.82034 -0.00000 -0.00000 0.00000 0.00000 1.82034 A1 1.77382 0.00000 -0.00000 0.00000 0.00000 1.77382 A2 2.73432 -0.00096 0.00000 -0.00006 -0.00006 2.73426 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 0.000009 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.183306D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.894 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.9782 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9764 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6323 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.665 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00716224 RMS(Int)= 0.00558150 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00558149 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00558149 Iteration 1 RMS(Cart)= 0.00222792 RMS(Int)= 0.00173959 Iteration 2 RMS(Cart)= 0.00069403 RMS(Int)= 0.00191718 Iteration 3 RMS(Cart)= 0.00021632 RMS(Int)= 0.00203555 Iteration 4 RMS(Cart)= 0.00006744 RMS(Int)= 0.00207729 Iteration 5 RMS(Cart)= 0.00002102 RMS(Int)= 0.00209073 Iteration 6 RMS(Cart)= 0.00000655 RMS(Int)= 0.00209496 Iteration 7 RMS(Cart)= 0.00000204 RMS(Int)= 0.00209629 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00209670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005769 0.000000 -0.734050 2 8 0 -0.048136 0.000000 3.173578 3 1 0 0.257433 -0.000000 2.239822 4 1 0 -1.005248 -0.000000 3.064732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.908000 0.000000 3 H 2.984501 0.982483 0.000000 4 H 3.931018 0.963281 1.508258 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 514.3001197 2.8539781 2.8382280 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.7728340171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.7714667842 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004259 -0.000000 -0.008845 Rot= 1.000000 -0.000000 0.000339 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781724463 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000074101 -0.000000000 0.005458411 2 8 0.001868011 -0.000000000 -0.010439563 3 1 -0.001776633 0.000000000 0.005087520 4 1 -0.000017277 0.000000000 -0.000106369 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439563 RMS 0.003778498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005482495 RMS 0.002898981 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 0.09036 R2 -0.05096 0.09832 R3 0.14481 -0.06462 0.41307 R4 -0.03883 0.02439 0.01689 0.56198 A1 0.00245 -0.00320 0.02175 -0.00256 0.16013 A2 -0.09294 0.08568 -0.21037 0.01962 -0.00891 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30756 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08369 0.15922 0.55972 0.59471 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.35451660D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00869160 RMS(Int)= 0.00003693 Iteration 2 RMS(Cart)= 0.00003570 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.38505 -0.00536 0.00000 0.00000 0.00000 7.38505 R2 5.63989 -0.00010 0.00000 0.01684 0.01686 5.65675 R3 1.85662 -0.00548 0.00000 -0.01181 -0.01180 1.84483 R4 1.82034 0.00003 0.00000 0.00002 0.00002 1.82036 A1 1.77382 -0.00019 0.00000 0.00021 0.00021 1.77403 A2 2.74090 -0.00005 0.00000 -0.00990 -0.00989 2.73101 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003165 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.015047 0.001800 NO RMS Displacement 0.008688 0.001200 NO Predicted change in Energy=-3.171815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002338 -0.000000 -0.734381 2 8 0 -0.048955 -0.000000 3.173283 3 1 0 0.261688 0.000000 2.247784 4 1 0 -1.005252 -0.000000 3.057396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.908000 0.000000 3 H 2.993421 0.976241 0.000000 4 H 3.923367 0.963293 1.503532 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.9537609 2.8541562 2.8383631 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.7969144921 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.7955484641 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005112 -0.000000 -0.000564 Rot= 1.000000 -0.000000 -0.000340 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781756383 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072836 0.000000000 0.005386282 2 8 0.000058132 0.000000000 -0.005372337 3 1 0.000014414 -0.000000000 -0.000014496 4 1 0.000000290 -0.000000000 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.005386282 RMS 0.002196268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003707917 RMS 0.001688488 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= -3.19D-05 DEPred=-3.17D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8491D-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 0.09052 R2 -0.05102 0.09828 R3 0.14568 -0.06521 0.41623 R4 -0.03882 0.02438 0.01692 0.56198 A1 0.00249 -0.00323 0.02190 -0.00256 0.16014 A2 -0.09374 0.08638 -0.21250 0.01962 -0.00901 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30838 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08281 0.15921 0.56010 0.59934 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.38505 -0.00371 -0.00000 0.00000 0.00000 7.38505 R2 5.65675 -0.00167 -0.00000 0.00003 0.00003 5.65678 R3 1.84483 -0.00158 0.00000 -0.00000 0.00000 1.84483 R4 1.82036 -0.00000 -0.00000 0.00000 0.00000 1.82036 A1 1.77403 0.00000 -0.00000 0.00000 0.00000 1.77404 A2 2.73101 -0.00096 0.00000 -0.00006 -0.00006 2.73095 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 0.000059 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.212542D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.908 -DE/DX = -0.0037 ! ! R2 R(1,3) 2.9934 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9762 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6447 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.4754 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00718265 RMS(Int)= 0.00557815 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00557814 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00557814 Iteration 1 RMS(Cart)= 0.00223157 RMS(Int)= 0.00173648 Iteration 2 RMS(Cart)= 0.00069434 RMS(Int)= 0.00191363 Iteration 3 RMS(Cart)= 0.00021616 RMS(Int)= 0.00203157 Iteration 4 RMS(Cart)= 0.00006731 RMS(Int)= 0.00207310 Iteration 5 RMS(Cart)= 0.00002096 RMS(Int)= 0.00208646 Iteration 6 RMS(Cart)= 0.00000653 RMS(Int)= 0.00209066 Iteration 7 RMS(Cart)= 0.00000203 RMS(Int)= 0.00209197 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00209238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005398 -0.000000 -0.744166 2 8 0 -0.049007 -0.000000 3.177456 3 1 0 0.259257 0.000000 2.244806 4 1 0 -1.005830 -0.000000 3.065986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.922000 0.000000 3 H 2.999733 0.982274 0.000000 4 H 3.942061 0.963294 1.508238 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 513.5957046 2.8335869 2.8180393 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.6862451678 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.6848889937 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004262 0.000000 -0.008861 Rot= 1.000000 0.000000 0.000337 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781582563 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073986 0.000000000 0.005423546 2 8 0.001880787 0.000000000 -0.010394477 3 1 -0.001790137 -0.000000000 0.005077230 4 1 -0.000016663 -0.000000000 -0.000106299 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394477 RMS 0.003763833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469601 RMS 0.002888334 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 0.09052 R2 -0.05102 0.09828 R3 0.14568 -0.06521 0.41623 R4 -0.03882 0.02438 0.01692 0.56198 A1 0.00249 -0.00323 0.02190 -0.00256 0.16014 A2 -0.09374 0.08638 -0.21250 0.01962 -0.00901 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30838 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08297 0.15922 0.56003 0.59902 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.32799129D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00873232 RMS(Int)= 0.00003738 Iteration 2 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Iteration 1 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.41151 -0.00533 0.00000 0.00000 0.00000 7.41151 R2 5.66867 -0.00009 0.00000 0.01688 0.01689 5.68557 R3 1.85623 -0.00547 0.00000 -0.01178 -0.01176 1.84447 R4 1.82036 0.00003 0.00000 0.00002 0.00002 1.82038 A1 1.77404 -0.00019 0.00000 0.00021 0.00021 1.77425 A2 2.73764 -0.00004 0.00000 -0.00997 -0.00995 2.72769 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.015096 0.001800 NO RMS Displacement 0.008729 0.001200 NO Predicted change in Energy=-3.158528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001956 0.000000 -0.744486 2 8 0 -0.049844 0.000000 3.177171 3 1 0 0.263531 -0.000000 2.252794 4 1 0 -1.005825 -0.000000 3.058603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.922000 0.000000 3 H 3.008673 0.976052 0.000000 4 H 3.934350 0.963306 1.503527 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.2511192 2.8337650 2.8181749 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.7103269367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.7089720026 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005122 0.000000 -0.000547 Rot= 1.000000 0.000000 -0.000339 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781614350 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072694 -0.000000000 0.005352769 2 8 0.000058638 -0.000000000 -0.005339491 3 1 0.000013797 0.000000000 -0.000013822 4 1 0.000000259 0.000000000 0.000000543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005352769 RMS 0.002182724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687015 RMS 0.001678507 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= -3.18D-05 DEPred=-3.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8598D-02 Trust test= 1.01D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09068 R2 -0.05107 0.09823 R3 0.14653 -0.06579 0.41938 R4 -0.03880 0.02436 0.01694 0.56198 A1 0.00253 -0.00325 0.02205 -0.00256 0.16014 A2 -0.09451 0.08707 -0.21460 0.01963 -0.00911 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30918 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08211 0.15921 0.56035 0.60366 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00003614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.41151 -0.00369 -0.00000 0.00000 0.00000 7.41151 R2 5.68557 -0.00166 -0.00000 0.00003 0.00003 5.68560 R3 1.84447 -0.00157 0.00000 -0.00000 0.00000 1.84447 R4 1.82038 -0.00000 -0.00000 0.00000 0.00000 1.82038 A1 1.77425 0.00000 -0.00000 0.00000 0.00000 1.77425 A2 2.72769 -0.00096 0.00000 -0.00006 -0.00006 2.72763 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 0.000008 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.245512D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.922 -DE/DX = -0.0037 ! ! R2 R(1,3) 3.0087 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9761 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6571 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.2851 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00720313 RMS(Int)= 0.00557477 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00557476 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00557476 Iteration 1 RMS(Cart)= 0.00223520 RMS(Int)= 0.00173333 Iteration 2 RMS(Cart)= 0.00069463 RMS(Int)= 0.00191006 Iteration 3 RMS(Cart)= 0.00021599 RMS(Int)= 0.00202755 Iteration 4 RMS(Cart)= 0.00006717 RMS(Int)= 0.00206888 Iteration 5 RMS(Cart)= 0.00002089 RMS(Int)= 0.00208215 Iteration 6 RMS(Cart)= 0.00000650 RMS(Int)= 0.00208632 Iteration 7 RMS(Cart)= 0.00000202 RMS(Int)= 0.00208762 Iteration 8 RMS(Cart)= 0.00000063 RMS(Int)= 0.00208803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.005023 0.000000 -0.754282 2 8 0 -0.049882 0.000000 3.181335 3 1 0 0.261083 -0.000000 2.249799 4 1 0 -1.006407 -0.000000 3.067231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.936000 0.000000 3 H 3.014974 0.982069 0.000000 4 H 3.953094 0.963307 1.508220 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.8910882 2.8134130 2.7980645 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.6002972313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.5989520608 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004265 -0.000000 -0.008878 Rot= 1.000000 -0.000000 0.000336 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781441559 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073829 -0.000000000 0.005388019 2 8 0.001893551 -0.000000000 -0.010348488 3 1 -0.001803668 0.000000000 0.005066699 4 1 -0.000016055 0.000000000 -0.000106229 ------------------------------------------------------------------- Cartesian Forces: Max 0.010348488 RMS 0.003748879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456445 RMS 0.002877476 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 0.09068 R2 -0.05107 0.09823 R3 0.14653 -0.06579 0.41938 R4 -0.03880 0.02436 0.01694 0.56198 A1 0.00253 -0.00325 0.02205 -0.00256 0.16014 A2 -0.09451 0.08707 -0.21460 0.01963 -0.00911 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.30918 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08226 0.15921 0.56028 0.60333 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.30127910D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00877136 RMS(Int)= 0.00003781 Iteration 2 RMS(Cart)= 0.00003655 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.43796 -0.00530 0.00000 0.00000 0.00000 7.43796 R2 5.69747 -0.00008 0.00000 0.01691 0.01693 5.71441 R3 1.85584 -0.00546 0.00000 -0.01174 -0.01172 1.84412 R4 1.82039 0.00003 0.00000 0.00002 0.00002 1.82041 A1 1.77426 -0.00019 0.00000 0.00021 0.00021 1.77447 A2 2.73437 -0.00004 0.00000 -0.01002 -0.01001 2.72436 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.015145 0.001800 NO RMS Displacement 0.008767 0.001200 NO Predicted change in Energy=-3.145154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001572 0.000000 -0.754592 2 8 0 -0.050737 0.000000 3.181060 3 1 0 0.265377 -0.000000 2.257813 4 1 0 -1.006394 -0.000000 3.059802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.936000 0.000000 3 H 3.023934 0.975866 0.000000 4 H 3.945326 0.963318 1.503525 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.5489806 2.8135909 2.7982004 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.6243785271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.6230346306 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005130 0.000000 -0.000532 Rot= 1.000000 0.000000 -0.000337 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781473212 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072525 -0.000000000 0.005318504 2 8 0.000059147 -0.000000000 -0.005305916 3 1 0.000013152 0.000000000 -0.000013122 4 1 0.000000226 0.000000000 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318504 RMS 0.002168877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665592 RMS 0.001668289 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= -3.17D-05 DEPred=-3.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8700D-02 Trust test= 1.01D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09083 R2 -0.05111 0.09818 R3 0.14736 -0.06634 0.42248 R4 -0.03878 0.02434 0.01697 0.56198 A1 0.00257 -0.00328 0.02219 -0.00256 0.16015 A2 -0.09526 0.08773 -0.21665 0.01963 -0.00921 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30997 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08141 0.15920 0.56054 0.60796 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.43796 -0.00367 -0.00000 0.00000 0.00000 7.43796 R2 5.71441 -0.00164 -0.00000 0.00003 0.00003 5.71444 R3 1.84412 -0.00156 0.00000 -0.00000 0.00000 1.84412 R4 1.82041 -0.00000 -0.00000 0.00000 0.00000 1.82041 A1 1.77447 0.00000 -0.00000 0.00000 0.00000 1.77447 A2 2.72436 -0.00096 0.00000 -0.00006 -0.00005 2.72431 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 0.000056 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.275893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.936 -DE/DX = -0.0037 ! ! R2 R(1,3) 3.0239 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9759 -DE/DX = -0.0016 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6696 -DE/DX = 0.0 ! ! A2 A(1,3,2) 156.0943 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00722364 RMS(Int)= 0.00557135 Iteration 2 RMS(Cart)= 0.00001704 RMS(Int)= 0.00557134 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00557134 Iteration 1 RMS(Cart)= 0.00223881 RMS(Int)= 0.00173016 Iteration 2 RMS(Cart)= 0.00069490 RMS(Int)= 0.00190645 Iteration 3 RMS(Cart)= 0.00021581 RMS(Int)= 0.00202350 Iteration 4 RMS(Cart)= 0.00006704 RMS(Int)= 0.00206462 Iteration 5 RMS(Cart)= 0.00002082 RMS(Int)= 0.00207781 Iteration 6 RMS(Cart)= 0.00000647 RMS(Int)= 0.00208195 Iteration 7 RMS(Cart)= 0.00000201 RMS(Int)= 0.00208323 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00208363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004645 0.000000 -0.764398 2 8 0 -0.050760 0.000000 3.185213 3 1 0 0.262913 -0.000000 2.254799 4 1 0 -1.006979 -0.000000 3.068468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.950000 0.000000 3 H 3.030224 0.981866 0.000000 4 H 3.964120 0.963319 1.508205 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 512.1868407 2.7934534 2.7783006 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.5149830790 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.5136488548 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004268 0.000000 -0.008894 Rot= 1.000000 0.000000 0.000334 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781301470 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073651 -0.000000000 0.005351772 2 8 0.001906217 -0.000000000 -0.010301505 3 1 -0.001817119 0.000000000 0.005055891 4 1 -0.000015447 0.000000000 -0.000106158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010301505 RMS 0.003733598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005442949 RMS 0.002866376 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 0.09083 R2 -0.05111 0.09818 R3 0.14736 -0.06634 0.42248 R4 -0.03878 0.02434 0.01697 0.56198 A1 0.00257 -0.00328 0.02219 -0.00256 0.16015 A2 -0.09526 0.08773 -0.21665 0.01963 -0.00921 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.30997 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08156 0.15920 0.56049 0.60762 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.27447625D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00880899 RMS(Int)= 0.00003823 Iteration 2 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000323 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 7.46442 -0.00528 0.00000 0.00000 0.00000 7.46442 R2 5.72629 -0.00008 0.00000 0.01695 0.01697 5.74326 R3 1.85546 -0.00544 0.00000 -0.01170 -0.01169 1.84377 R4 1.82041 0.00003 0.00000 0.00002 0.00002 1.82043 A1 1.77447 -0.00019 0.00000 0.00021 0.00021 1.77469 A2 2.73109 -0.00004 0.00000 -0.01008 -0.01007 2.72102 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.015192 0.001800 NO RMS Displacement 0.008805 0.001200 NO Predicted change in Energy=-3.131741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001185 0.000000 -0.764699 2 8 0 -0.051634 0.000000 3.184948 3 1 0 0.267224 -0.000000 2.262839 4 1 0 -1.006957 -0.000000 3.060994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.950000 0.000000 3 H 3.039204 0.975682 0.000000 4 H 3.956296 0.963331 1.503525 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 510.8478239 2.7936307 2.7784365 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.5390624603 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.5377295432 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005138 0.000000 -0.000516 Rot= 1.000000 0.000000 -0.000335 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781332990 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072355 -0.000000000 0.005283424 2 8 0.000059568 -0.000000000 -0.005271465 3 1 0.000012591 0.000000000 -0.000012483 4 1 0.000000195 0.000000000 0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005283424 RMS 0.002154685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643587 RMS 0.001657809 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= -3.15D-05 DEPred=-3.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8799D-02 Trust test= 1.01D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09097 R2 -0.05114 0.09811 R3 0.14818 -0.06688 0.42557 R4 -0.03877 0.02433 0.01700 0.56198 A1 0.00261 -0.00330 0.02234 -0.00256 0.16016 A2 -0.09600 0.08837 -0.21867 0.01963 -0.00931 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31074 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08073 0.15919 0.56070 0.61224 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.46442 -0.00364 -0.00000 0.00000 0.00000 7.46442 R2 5.74326 -0.00163 -0.00000 0.00003 0.00003 5.74329 R3 1.84377 -0.00154 0.00000 -0.00000 0.00000 1.84377 R4 1.82043 -0.00000 -0.00000 -0.00000 -0.00000 1.82043 A1 1.77469 0.00000 -0.00000 0.00000 0.00000 1.77469 A2 2.72102 -0.00096 0.00000 -0.00005 -0.00005 2.72097 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 0.000054 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.299095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.95 -DE/DX = -0.0036 ! ! R2 R(1,3) 3.0392 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9757 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6821 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.9032 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00724419 RMS(Int)= 0.00556790 Iteration 2 RMS(Cart)= 0.00001717 RMS(Int)= 0.00556790 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00556790 Iteration 1 RMS(Cart)= 0.00224239 RMS(Int)= 0.00172696 Iteration 2 RMS(Cart)= 0.00069515 RMS(Int)= 0.00190281 Iteration 3 RMS(Cart)= 0.00021562 RMS(Int)= 0.00201942 Iteration 4 RMS(Cart)= 0.00006690 RMS(Int)= 0.00206033 Iteration 5 RMS(Cart)= 0.00002075 RMS(Int)= 0.00207343 Iteration 6 RMS(Cart)= 0.00000644 RMS(Int)= 0.00207754 Iteration 7 RMS(Cart)= 0.00000200 RMS(Int)= 0.00207881 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00207921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.004263 0.000000 -0.774515 2 8 0 -0.051642 0.000000 3.189091 3 1 0 0.264743 -0.000000 2.259807 4 1 0 -1.007546 -0.000000 3.069698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.964000 0.000000 3 H 3.045482 0.981665 0.000000 4 H 3.975139 0.963331 1.508192 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 511.4833662 2.7737047 2.7587444 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.4302959681 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.4289726309 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004271 -0.000000 -0.008910 Rot= 1.000000 -0.000000 0.000332 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781162321 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073475 -0.000000000 0.005314740 2 8 0.001918699 -0.000000000 -0.010253415 3 1 -0.001830385 0.000000000 0.005044760 4 1 -0.000014839 0.000000000 -0.000106085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253415 RMS 0.003717943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005429027 RMS 0.002855000 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 0.09097 R2 -0.05114 0.09811 R3 0.14818 -0.06688 0.42557 R4 -0.03877 0.02433 0.01700 0.56198 A1 0.00261 -0.00330 0.02234 -0.00256 0.16016 A2 -0.09600 0.08837 -0.21867 0.01963 -0.00931 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31074 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08088 0.15920 0.56065 0.61189 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.24763151D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00884574 RMS(Int)= 0.00003864 Iteration 2 RMS(Cart)= 0.00003736 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.49087 -0.00525 0.00000 0.00000 0.00000 7.49087 R2 5.75513 -0.00007 0.00000 0.01699 0.01701 5.77213 R3 1.85508 -0.00543 0.00000 -0.01167 -0.01165 1.84343 R4 1.82043 0.00003 0.00000 0.00002 0.00002 1.82045 A1 1.77469 -0.00019 0.00000 0.00021 0.00021 1.77491 A2 2.72781 -0.00003 0.00000 -0.01013 -0.01012 2.71768 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.015239 0.001800 NO RMS Displacement 0.008841 0.001200 NO Predicted change in Energy=-3.118312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000795 0.000000 -0.774806 2 8 0 -0.052533 0.000000 3.188835 3 1 0 0.269070 -0.000000 2.267872 4 1 0 -1.007514 -0.000000 3.062181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.964000 0.000000 3 H 3.054482 0.975501 0.000000 4 H 3.967261 0.963343 1.503528 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.1478975 2.7738815 2.7588803 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.4543722465 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.4530502485 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005144 -0.000000 -0.000502 Rot= 1.000000 -0.000000 -0.000333 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781193705 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072201 -0.000000000 0.005247462 2 8 0.000059819 -0.000000000 -0.005236000 3 1 0.000012214 0.000000000 -0.000011976 4 1 0.000000168 0.000000000 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005247462 RMS 0.002140106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003620942 RMS 0.001647041 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= -3.14D-05 DEPred=-3.12D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8897D-02 Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09111 R2 -0.05117 0.09804 R3 0.14898 -0.06740 0.42864 R4 -0.03875 0.02431 0.01703 0.56198 A1 0.00265 -0.00333 0.02249 -0.00255 0.16016 A2 -0.09672 0.08900 -0.22067 0.01964 -0.00940 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31151 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.08005 0.15919 0.56084 0.61650 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.49087 -0.00362 -0.00000 0.00000 0.00000 7.49087 R2 5.77213 -0.00162 -0.00000 0.00003 0.00003 5.77217 R3 1.84343 -0.00153 0.00000 -0.00000 -0.00000 1.84343 R4 1.82045 -0.00000 -0.00000 -0.00000 -0.00000 1.82045 A1 1.77491 0.00000 -0.00000 0.00000 0.00000 1.77491 A2 2.71768 -0.00096 0.00000 -0.00005 -0.00005 2.71763 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 0.000007 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.311861D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.964 -DE/DX = -0.0036 ! ! R2 R(1,3) 3.0545 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9755 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9633 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.6946 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.7119 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00726477 RMS(Int)= 0.00556443 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00556442 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00556442 Iteration 1 RMS(Cart)= 0.00224593 RMS(Int)= 0.00172374 Iteration 2 RMS(Cart)= 0.00069538 RMS(Int)= 0.00189915 Iteration 3 RMS(Cart)= 0.00021543 RMS(Int)= 0.00201531 Iteration 4 RMS(Cart)= 0.00006675 RMS(Int)= 0.00205600 Iteration 5 RMS(Cart)= 0.00002068 RMS(Int)= 0.00206903 Iteration 6 RMS(Cart)= 0.00000641 RMS(Int)= 0.00207310 Iteration 7 RMS(Cart)= 0.00000199 RMS(Int)= 0.00207436 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00207476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003880 -0.000000 -0.784632 2 8 0 -0.052527 0.000000 3.192968 3 1 0 0.266574 -0.000000 2.264823 4 1 0 -1.008109 -0.000000 3.070923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.978000 0.000000 3 H 3.060749 0.981468 0.000000 4 H 3.986154 0.963344 1.508182 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.7808432 2.7541640 2.7393930 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.3462295157 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.3449170043 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004274 -0.000000 -0.008925 Rot= 1.000000 -0.000000 0.000330 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781024134 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073318 -0.000000000 0.005276853 2 8 0.001930920 -0.000000000 -0.010204097 3 1 -0.001843373 0.000000000 0.005033255 4 1 -0.000014229 0.000000000 -0.000106011 ------------------------------------------------------------------- Cartesian Forces: Max 0.010204097 RMS 0.003701866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005414590 RMS 0.002843310 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 0.09111 R2 -0.05117 0.09804 R3 0.14898 -0.06740 0.42864 R4 -0.03875 0.02431 0.01703 0.56198 A1 0.00265 -0.00333 0.02249 -0.00255 0.16016 A2 -0.09672 0.08900 -0.22067 0.01964 -0.00940 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31151 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.08021 0.15919 0.56079 0.61615 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.22076040D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00888234 RMS(Int)= 0.00003905 Iteration 2 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000913 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.51733 -0.00522 0.00000 0.00000 0.00000 7.51733 R2 5.78398 -0.00006 0.00000 0.01703 0.01704 5.80102 R3 1.85470 -0.00541 0.00000 -0.01163 -0.01161 1.84309 R4 1.82046 0.00003 0.00000 0.00002 0.00002 1.82048 A1 1.77491 -0.00019 0.00000 0.00022 0.00022 1.77513 A2 2.72451 -0.00003 0.00000 -0.01019 -0.01017 2.71434 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003188 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.015286 0.001800 NO RMS Displacement 0.008878 0.001200 NO Predicted change in Energy=-3.104873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000404 0.000000 -0.784914 2 8 0 -0.053436 0.000000 3.192721 3 1 0 0.270917 -0.000000 2.272912 4 1 0 -1.008067 -0.000000 3.063363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.978000 0.000000 3 H 3.069768 0.975322 0.000000 4 H 3.978222 0.963355 1.503533 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.4491753 2.7543401 2.7395289 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.3703017187 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.3689905774 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005151 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000331 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.781055384 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072082 -0.000000000 0.005210551 2 8 0.000059833 -0.000000000 -0.005199396 3 1 0.000012102 0.000000000 -0.000011659 4 1 0.000000147 0.000000000 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210551 RMS 0.002125100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003597604 RMS 0.001635961 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= -3.13D-05 DEPred=-3.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8996D-02 Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09124 R2 -0.05119 0.09796 R3 0.14979 -0.06791 0.43173 R4 -0.03873 0.02429 0.01707 0.56198 A1 0.00269 -0.00335 0.02264 -0.00255 0.16017 A2 -0.09744 0.08963 -0.22266 0.01964 -0.00950 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31228 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07938 0.15918 0.56095 0.62079 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.51733 -0.00360 0.00000 0.00000 0.00000 7.51733 R2 5.80102 -0.00160 0.00000 0.00003 0.00003 5.80105 R3 1.84309 -0.00151 -0.00000 -0.00000 -0.00000 1.84309 R4 1.82048 -0.00000 0.00000 -0.00000 -0.00000 1.82048 A1 1.77513 0.00000 0.00000 0.00000 0.00000 1.77513 A2 2.71434 -0.00096 -0.00000 -0.00005 -0.00005 2.71429 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 0.000007 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.312059D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.978 -DE/DX = -0.0036 ! ! R2 R(1,3) 3.0698 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9753 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7073 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.5202 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00728538 RMS(Int)= 0.00556092 Iteration 2 RMS(Cart)= 0.00001742 RMS(Int)= 0.00556091 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00556091 Iteration 1 RMS(Cart)= 0.00224945 RMS(Int)= 0.00172049 Iteration 2 RMS(Cart)= 0.00069560 RMS(Int)= 0.00189546 Iteration 3 RMS(Cart)= 0.00021523 RMS(Int)= 0.00201117 Iteration 4 RMS(Cart)= 0.00006661 RMS(Int)= 0.00205165 Iteration 5 RMS(Cart)= 0.00002061 RMS(Int)= 0.00206459 Iteration 6 RMS(Cart)= 0.00000638 RMS(Int)= 0.00206863 Iteration 7 RMS(Cart)= 0.00000197 RMS(Int)= 0.00206988 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00207027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003494 0.000000 -0.794749 2 8 0 -0.053416 0.000000 3.196845 3 1 0 0.268406 -0.000000 2.269847 4 1 0 -1.008666 -0.000000 3.072140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.992000 0.000000 3 H 3.076025 0.981272 0.000000 4 H 3.997162 0.963356 1.508174 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 510.0791839 2.7348284 2.7202436 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.2627776969 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.2614759478 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004276 -0.000000 -0.008940 Rot= 1.000000 -0.000000 0.000328 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780886938 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073196 -0.000000000 0.005238046 2 8 0.001942819 -0.000000000 -0.010153432 3 1 -0.001856009 0.000000000 0.005021320 4 1 -0.000013614 0.000000000 -0.000105933 ------------------------------------------------------------------- Cartesian Forces: Max 0.010153432 RMS 0.003685320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399554 RMS 0.002831270 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 0.09124 R2 -0.05119 0.09796 R3 0.14979 -0.06791 0.43173 R4 -0.03873 0.02429 0.01707 0.56198 A1 0.00269 -0.00335 0.02264 -0.00255 0.16017 A2 -0.09744 0.08963 -0.22266 0.01964 -0.00950 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31228 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07953 0.15919 0.56092 0.62043 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.19384609D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00891966 RMS(Int)= 0.00003947 Iteration 2 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000921 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000921 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.54379 -0.00519 0.00000 0.00000 0.00000 7.54379 R2 5.81284 -0.00005 0.00000 0.01706 0.01708 5.82993 R3 1.85434 -0.00540 0.00000 -0.01160 -0.01158 1.84276 R4 1.82048 0.00003 0.00000 0.00002 0.00002 1.82050 A1 1.77513 -0.00019 0.00000 0.00022 0.00022 1.77535 A2 2.72122 -0.00002 0.00000 -0.01024 -0.01023 2.71099 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.015334 0.001800 NO RMS Displacement 0.008915 0.001200 NO Predicted change in Energy=-3.091413D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000010 -0.000000 -0.795023 2 8 0 -0.054343 -0.000000 3.196607 3 1 0 0.272765 0.000000 2.277961 4 1 0 -1.008614 0.000000 3.064536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 3.992000 0.000000 3 H 3.085065 0.975146 0.000000 4 H 3.989175 0.963367 1.503540 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.7513319 2.7350040 2.7203794 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.2868450267 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.2855446773 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005158 -0.000000 -0.000473 Rot= 1.000000 -0.000000 -0.000329 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780918054 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072008 0.000000000 0.005172635 2 8 0.000059556 0.000000000 -0.005161550 3 1 0.000012320 -0.000000000 -0.000011580 4 1 0.000000133 -0.000000000 0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172635 RMS 0.002109636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003573527 RMS 0.001624548 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= -3.11D-05 DEPred=-3.09D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.9100D-02 Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09138 R2 -0.05122 0.09788 R3 0.15061 -0.06843 0.43486 R4 -0.03872 0.02427 0.01710 0.56198 A1 0.00273 -0.00338 0.02279 -0.00255 0.16018 A2 -0.09816 0.09026 -0.22468 0.01964 -0.00960 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31307 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07870 0.15918 0.56106 0.62515 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.54379 -0.00357 0.00000 0.00000 0.00000 7.54379 R2 5.82993 -0.00159 0.00000 0.00003 0.00003 5.82996 R3 1.84276 -0.00150 -0.00000 -0.00000 -0.00000 1.84276 R4 1.82050 -0.00000 0.00000 -0.00000 0.00000 1.82050 A1 1.77535 0.00000 0.00000 0.00000 0.00000 1.77535 A2 2.71099 -0.00096 -0.00000 -0.00005 -0.00006 2.71093 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 0.000007 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.297624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.992 -DE/DX = -0.0036 ! ! R2 R(1,3) 3.0851 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9751 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7199 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.3282 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00730602 RMS(Int)= 0.00555738 Iteration 2 RMS(Cart)= 0.00001754 RMS(Int)= 0.00555737 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00555737 Iteration 1 RMS(Cart)= 0.00225294 RMS(Int)= 0.00171722 Iteration 2 RMS(Cart)= 0.00069580 RMS(Int)= 0.00189174 Iteration 3 RMS(Cart)= 0.00021502 RMS(Int)= 0.00200700 Iteration 4 RMS(Cart)= 0.00006646 RMS(Int)= 0.00204726 Iteration 5 RMS(Cart)= 0.00002054 RMS(Int)= 0.00206012 Iteration 6 RMS(Cart)= 0.00000635 RMS(Int)= 0.00206412 Iteration 7 RMS(Cart)= 0.00000196 RMS(Int)= 0.00206537 Iteration 8 RMS(Cart)= 0.00000061 RMS(Int)= 0.00206575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.003104 -0.000000 -0.804867 2 8 0 -0.054308 -0.000000 3.200721 3 1 0 0.270240 0.000000 2.274879 4 1 0 -1.009219 0.000000 3.073349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.006000 0.000000 3 H 3.091311 0.981078 0.000000 4 H 4.008162 0.963368 1.508168 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 509.3780156 2.7156952 2.7012935 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.1799347937 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.1786437413 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004277 0.000000 -0.008955 Rot= 1.000000 0.000000 0.000326 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780750762 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073119 0.000000000 0.005198267 2 8 0.001954350 0.000000000 -0.010101316 3 1 -0.001868238 -0.000000000 0.005008899 4 1 -0.000012993 -0.000000000 -0.000105850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010101316 RMS 0.003668266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005383848 RMS 0.002818848 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 0.09138 R2 -0.05122 0.09788 R3 0.15061 -0.06843 0.43486 R4 -0.03872 0.02427 0.01710 0.56198 A1 0.00273 -0.00338 0.02279 -0.00255 0.16018 A2 -0.09816 0.09026 -0.22468 0.01964 -0.00960 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31307 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07886 0.15918 0.56102 0.62479 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.16683064D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00895869 RMS(Int)= 0.00003991 Iteration 2 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000930 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.57024 -0.00516 0.00000 0.00000 0.00000 7.57024 R2 5.84173 -0.00004 0.00000 0.01711 0.01712 5.85886 R3 1.85397 -0.00538 0.00000 -0.01156 -0.01154 1.84243 R4 1.82050 0.00003 0.00000 0.00002 0.00002 1.82052 A1 1.77535 -0.00019 0.00000 0.00022 0.00022 1.77557 A2 2.71791 -0.00002 0.00000 -0.01030 -0.01028 2.70763 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.015385 0.001800 NO RMS Displacement 0.008954 0.001200 NO Predicted change in Energy=-3.077901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000388 0.000000 -0.805132 2 8 0 -0.055253 0.000000 3.200492 3 1 0 0.274616 -0.000000 2.283021 4 1 0 -1.009156 -0.000000 3.065700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.006000 0.000000 3 H 3.100373 0.974971 0.000000 4 H 4.000119 0.963379 1.503549 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 508.0537463 2.7158702 2.7014293 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.2039965385 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.2027069141 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005166 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000328 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780781742 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071988 -0.000000000 0.005133680 2 8 0.000058956 -0.000000000 -0.005122396 3 1 0.000012906 0.000000000 -0.000011775 4 1 0.000000126 0.000000000 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133680 RMS 0.002093692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003548681 RMS 0.001612789 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= -3.10D-05 DEPred=-3.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9212D-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 0.09153 R2 -0.05125 0.09780 R3 0.15145 -0.06896 0.43808 R4 -0.03870 0.02425 0.01714 0.56198 A1 0.00277 -0.00340 0.02294 -0.00255 0.16019 A2 -0.09890 0.09090 -0.22675 0.01964 -0.00970 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31388 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07801 0.15917 0.56115 0.62964 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00003866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.57024 -0.00355 0.00000 0.00000 0.00000 7.57024 R2 5.85886 -0.00158 0.00000 0.00003 0.00004 5.85889 R3 1.84243 -0.00148 -0.00000 -0.00000 -0.00000 1.84243 R4 1.82052 -0.00000 0.00000 0.00000 0.00000 1.82052 A1 1.77557 0.00000 0.00000 0.00000 0.00000 1.77557 A2 2.70763 -0.00096 -0.00000 -0.00006 -0.00006 2.70757 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 0.000062 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.266692D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.006 -DE/DX = -0.0035 ! ! R2 R(1,3) 3.1004 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.975 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7326 -DE/DX = 0.0 ! ! A2 A(1,3,2) 155.1355 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00732671 RMS(Int)= 0.00555380 Iteration 2 RMS(Cart)= 0.00001766 RMS(Int)= 0.00555379 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00555379 Iteration 1 RMS(Cart)= 0.00225641 RMS(Int)= 0.00171392 Iteration 2 RMS(Cart)= 0.00069597 RMS(Int)= 0.00188798 Iteration 3 RMS(Cart)= 0.00021480 RMS(Int)= 0.00200279 Iteration 4 RMS(Cart)= 0.00006630 RMS(Int)= 0.00204284 Iteration 5 RMS(Cart)= 0.00002047 RMS(Int)= 0.00205561 Iteration 6 RMS(Cart)= 0.00000632 RMS(Int)= 0.00205958 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00206081 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00206119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002710 0.000000 -0.814985 2 8 0 -0.055205 0.000000 3.204597 3 1 0 0.272079 -0.000000 2.279923 4 1 0 -1.009766 -0.000000 3.074548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.020000 0.000000 3 H 3.106608 0.980886 0.000000 4 H 4.019151 0.963380 1.508163 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 508.6766907 2.6967617 2.6825402 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.0976952908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0964148672 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004278 0.000000 -0.008970 Rot= 1.000000 0.000000 0.000325 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780615634 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073092 -0.000000000 0.005157495 2 8 0.001965492 -0.000000000 -0.010047674 3 1 -0.001880036 0.000000000 0.004995938 4 1 -0.000012364 0.000000000 -0.000105759 ------------------------------------------------------------------- Cartesian Forces: Max 0.010047674 RMS 0.003650677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005367421 RMS 0.002806025 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 0.09153 R2 -0.05125 0.09780 R3 0.15145 -0.06896 0.43808 R4 -0.03870 0.02425 0.01714 0.56198 A1 0.00277 -0.00340 0.02294 -0.00255 0.16019 A2 -0.09890 0.09090 -0.22675 0.01964 -0.00970 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31388 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07817 0.15917 0.56111 0.62927 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.13959982D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00900035 RMS(Int)= 0.00004038 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00000940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000940 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.59670 -0.00513 0.00000 0.00000 0.00000 7.59670 R2 5.87064 -0.00003 0.00000 0.01715 0.01717 5.88781 R3 1.85361 -0.00537 0.00000 -0.01152 -0.01151 1.84210 R4 1.82052 0.00003 0.00000 0.00002 0.00002 1.82055 A1 1.77557 -0.00019 0.00000 0.00022 0.00022 1.77579 A2 2.71459 -0.00001 0.00000 -0.01036 -0.01034 2.70425 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.015439 0.001800 NO RMS Displacement 0.008995 0.001200 NO Predicted change in Energy=-3.064278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000793 0.000000 -0.815240 2 8 0 -0.056169 0.000000 3.204378 3 1 0 0.276473 -0.000000 2.288093 4 1 0 -1.009693 -0.000000 3.066851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.020000 0.000000 3 H 3.115694 0.974798 0.000000 4 H 4.011049 0.963391 1.503559 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 507.3555432 2.6969363 2.6826761 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.1217506699 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.1204717012 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005177 -0.000000 -0.000444 Rot= 1.000000 -0.000000 -0.000326 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780646477 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072020 -0.000000000 0.005093693 2 8 0.000058031 -0.000000000 -0.005081931 3 1 0.000013861 0.000000000 -0.000012252 4 1 0.000000128 0.000000000 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093693 RMS 0.002077270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003523071 RMS 0.001600685 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= -3.08D-05 DEPred=-3.06D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9338D-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 0.09170 R2 -0.05128 0.09771 R3 0.15234 -0.06952 0.44142 R4 -0.03868 0.02423 0.01717 0.56198 A1 0.00281 -0.00343 0.02310 -0.00255 0.16019 A2 -0.09967 0.09156 -0.22890 0.01964 -0.00980 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31472 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07731 0.15916 0.56123 0.63432 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.59670 -0.00352 0.00000 0.00000 0.00000 7.59670 R2 5.88781 -0.00156 0.00000 0.00004 0.00004 5.88785 R3 1.84210 -0.00147 -0.00000 -0.00000 -0.00000 1.84210 R4 1.82055 -0.00000 0.00000 0.00000 0.00000 1.82055 A1 1.77579 0.00000 0.00000 0.00000 0.00000 1.77580 A2 2.70425 -0.00096 -0.00000 -0.00006 -0.00006 2.70418 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 0.000008 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.216968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.02 -DE/DX = -0.0035 ! ! R2 R(1,3) 3.1157 -DE/DX = -0.0016 ! ! R3 R(2,3) 0.9748 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7454 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.9419 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00734748 RMS(Int)= 0.00555018 Iteration 2 RMS(Cart)= 0.00001778 RMS(Int)= 0.00555018 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00555018 Iteration 1 RMS(Cart)= 0.00225985 RMS(Int)= 0.00171059 Iteration 2 RMS(Cart)= 0.00069613 RMS(Int)= 0.00188419 Iteration 3 RMS(Cart)= 0.00021457 RMS(Int)= 0.00199854 Iteration 4 RMS(Cart)= 0.00006615 RMS(Int)= 0.00203837 Iteration 5 RMS(Cart)= 0.00002039 RMS(Int)= 0.00205105 Iteration 6 RMS(Cart)= 0.00000629 RMS(Int)= 0.00205500 Iteration 7 RMS(Cart)= 0.00000194 RMS(Int)= 0.00205622 Iteration 8 RMS(Cart)= 0.00000060 RMS(Int)= 0.00205659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.002310 0.000000 -0.825103 2 8 0 -0.056107 0.000000 3.208474 3 1 0 0.273924 -0.000000 2.284979 4 1 0 -1.010309 -0.000000 3.075732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.034000 0.000000 3 H 3.121920 0.980695 0.000000 4 H 4.030125 0.963392 1.508159 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.9743341 2.6780254 2.6639810 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.0160537131 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0147838483 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004278 -0.000000 -0.008984 Rot= 1.000000 -0.000000 0.000323 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780481583 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073112 -0.000000000 0.005115754 2 8 0.001976257 -0.000000000 -0.009992487 3 1 -0.001891420 0.000000000 0.004982391 4 1 -0.000011725 0.000000000 -0.000105658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009992487 RMS 0.003632546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005350256 RMS 0.002792795 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 0.09170 R2 -0.05128 0.09771 R3 0.15234 -0.06952 0.44142 R4 -0.03868 0.02423 0.01717 0.56198 A1 0.00281 -0.00343 0.02310 -0.00255 0.16019 A2 -0.09967 0.09156 -0.22890 0.01964 -0.00980 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31472 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07746 0.15917 0.56120 0.63395 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.11198737D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00904539 RMS(Int)= 0.00004088 Iteration 2 RMS(Cart)= 0.00003954 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Iteration 1 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.62315 -0.00509 0.00000 0.00000 0.00000 7.62315 R2 5.89957 -0.00002 0.00000 0.01720 0.01722 5.91679 R3 1.85325 -0.00535 0.00000 -0.01149 -0.01147 1.84178 R4 1.82055 0.00003 0.00000 0.00002 0.00002 1.82057 A1 1.77580 -0.00019 0.00000 0.00022 0.00022 1.77601 A2 2.71125 -0.00001 0.00000 -0.01042 -0.01041 2.70084 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003202 0.000450 NO RMS Force 0.001688 0.000300 NO Maximum Displacement 0.015497 0.001800 NO RMS Displacement 0.009040 0.001200 NO Predicted change in Energy=-3.050458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001204 0.000000 -0.825347 2 8 0 -0.057091 0.000000 3.208266 3 1 0 0.278339 -0.000000 2.293180 4 1 0 -1.010226 -0.000000 3.067984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.034000 0.000000 3 H 3.131031 0.974626 0.000000 4 H 4.021959 0.963403 1.503570 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 506.6556730 2.6781998 2.6641172 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 32.0401016990 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 32.0388333143 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005189 0.000000 -0.000428 Rot= 1.000000 0.000000 -0.000324 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780512288 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072094 -0.000000000 0.005052732 2 8 0.000056818 -0.000000000 -0.005040241 3 1 0.000015140 0.000000000 -0.000012986 4 1 0.000000137 0.000000000 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.005052732 RMS 0.002060400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003496741 RMS 0.001588258 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= -3.07D-05 DEPred=-3.05D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9478D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09188 R2 -0.05133 0.09764 R3 0.15328 -0.07011 0.44492 R4 -0.03866 0.02421 0.01721 0.56198 A1 0.00285 -0.00345 0.02326 -0.00255 0.16020 A2 -0.10048 0.09226 -0.23117 0.01964 -0.00991 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31561 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07658 0.15916 0.56130 0.63924 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.00000000 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 7.62315 -0.00350 0.00000 0.00000 0.00000 7.62316 R2 5.91679 -0.00155 0.00001 0.00004 0.00005 5.91684 R3 1.84178 -0.00145 -0.00000 -0.00000 -0.00000 1.84177 R4 1.82057 -0.00000 0.00000 0.00000 0.00000 1.82057 A1 1.77601 0.00000 0.00000 0.00000 0.00000 1.77602 A2 2.70084 -0.00096 -0.00000 -0.00007 -0.00007 2.70077 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 0.000076 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.147484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.034 -DE/DX = -0.0035 ! ! R2 R(1,3) 3.131 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9746 -DE/DX = -0.0015 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7581 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.747 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00736836 RMS(Int)= 0.00554652 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00554651 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00554651 Iteration 1 RMS(Cart)= 0.00226326 RMS(Int)= 0.00170721 Iteration 2 RMS(Cart)= 0.00069627 RMS(Int)= 0.00188035 Iteration 3 RMS(Cart)= 0.00021433 RMS(Int)= 0.00199424 Iteration 4 RMS(Cart)= 0.00006599 RMS(Int)= 0.00203385 Iteration 5 RMS(Cart)= 0.00002032 RMS(Int)= 0.00204644 Iteration 6 RMS(Cart)= 0.00000626 RMS(Int)= 0.00205036 Iteration 7 RMS(Cart)= 0.00000193 RMS(Int)= 0.00205157 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00205194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001901 0.000000 -0.835219 2 8 0 -0.057015 0.000000 3.212352 3 1 0 0.275779 -0.000000 2.290051 4 1 0 -1.010848 -0.000000 3.076897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.048000 0.000000 3 H 3.137247 0.980506 0.000000 4 H 4.041078 0.963403 1.508157 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 507.2699248 2.6594838 2.6456136 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.9350044666 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.9337450883 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004278 -0.000000 -0.008998 Rot= 1.000000 -0.000000 0.000321 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780348637 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073167 -0.000000000 0.005073123 2 8 0.001986689 -0.000000000 -0.009935811 3 1 -0.001902444 0.000000000 0.004968233 4 1 -0.000011077 0.000000000 -0.000105545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009935811 RMS 0.003613898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005332383 RMS 0.002779177 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 0.09188 R2 -0.05133 0.09764 R3 0.15328 -0.07011 0.44492 R4 -0.03866 0.02421 0.01721 0.56198 A1 0.00285 -0.00345 0.02326 -0.00255 0.16020 A2 -0.10048 0.09226 -0.23117 0.01964 -0.00991 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31561 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07674 0.15916 0.56127 0.63886 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.08379798D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00909430 RMS(Int)= 0.00004142 Iteration 2 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000963 Iteration 1 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.64961 -0.00506 0.00000 0.00000 0.00000 7.64961 R2 5.92854 -0.00001 0.00000 0.01725 0.01727 5.94581 R3 1.85289 -0.00533 0.00000 -0.01145 -0.01143 1.84145 R4 1.82057 0.00003 0.00000 0.00002 0.00002 1.82059 A1 1.77602 -0.00019 0.00000 0.00022 0.00022 1.77623 A2 2.70789 -0.00001 0.00000 -0.01049 -0.01048 2.69741 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.015559 0.001800 NO RMS Displacement 0.009089 0.001200 NO Predicted change in Energy=-3.036343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001626 0.000000 -0.835452 2 8 0 -0.058020 0.000000 3.212155 3 1 0 0.280218 -0.000000 2.298284 4 1 0 -1.010754 -0.000000 3.069095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.048000 0.000000 3 H 3.146385 0.974456 0.000000 4 H 4.032844 0.963415 1.503582 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.9530203 2.6596583 2.6457503 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.9590436402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.9577857657 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005204 -0.000000 -0.000410 Rot= 1.000000 -0.000000 -0.000323 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780379199 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072192 -0.000000000 0.005010909 2 8 0.000055389 -0.000000000 -0.004997498 3 1 0.000016653 0.000000000 -0.000013915 4 1 0.000000151 0.000000000 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010909 RMS 0.002043138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003469778 RMS 0.001575545 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= -3.06D-05 DEPred=-3.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9636D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09208 R2 -0.05139 0.09757 R3 0.15428 -0.07074 0.44861 R4 -0.03864 0.02419 0.01725 0.56198 A1 0.00289 -0.00348 0.02343 -0.00254 0.16021 A2 -0.10134 0.09301 -0.23356 0.01964 -0.01002 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31655 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07583 0.15915 0.56136 0.64444 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00005184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.64961 -0.00347 0.00000 0.00000 0.00000 7.64961 R2 5.94581 -0.00153 0.00001 0.00005 0.00005 5.94586 R3 1.84145 -0.00144 -0.00000 -0.00000 -0.00000 1.84145 R4 1.82059 -0.00000 0.00000 0.00000 0.00000 1.82059 A1 1.77623 0.00000 0.00000 0.00000 0.00000 1.77624 A2 2.69741 -0.00096 -0.00000 -0.00007 -0.00008 2.69734 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 0.000009 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.059813D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.048 -DE/DX = -0.0035 ! ! R2 R(1,3) 3.1464 -DE/DX = -0.0015 ! ! 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) 101.7708 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.5504 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00738936 RMS(Int)= 0.00554280 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00554279 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00554279 Iteration 1 RMS(Cart)= 0.00226666 RMS(Int)= 0.00170379 Iteration 2 RMS(Cart)= 0.00069638 RMS(Int)= 0.00187647 Iteration 3 RMS(Cart)= 0.00021408 RMS(Int)= 0.00198988 Iteration 4 RMS(Cart)= 0.00006582 RMS(Int)= 0.00202927 Iteration 5 RMS(Cart)= 0.00002024 RMS(Int)= 0.00204178 Iteration 6 RMS(Cart)= 0.00000622 RMS(Int)= 0.00204566 Iteration 7 RMS(Cart)= 0.00000191 RMS(Int)= 0.00204686 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00204722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001483 0.000000 -0.845332 2 8 0 -0.057930 0.000000 3.216233 3 1 0 0.277648 -0.000000 2.295141 4 1 0 -1.011383 -0.000000 3.078040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.062000 0.000000 3 H 3.152592 0.980318 0.000000 4 H 4.052005 0.963415 1.508155 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 506.5624020 2.6411346 2.6274356 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.8545417141 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.8532927479 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004277 -0.000000 -0.009011 Rot= 1.000000 -0.000000 0.000319 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780216817 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073238 -0.000000000 0.005029730 2 8 0.001996864 -0.000000000 -0.009877773 3 1 -0.001913205 0.000000000 0.004953461 4 1 -0.000010421 0.000000000 -0.000105418 ------------------------------------------------------------------- Cartesian Forces: Max 0.009877773 RMS 0.003594785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005313877 RMS 0.002765212 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 0.09208 R2 -0.05139 0.09757 R3 0.15428 -0.07074 0.44861 R4 -0.03864 0.02419 0.01725 0.56198 A1 0.00289 -0.00348 0.02343 -0.00254 0.16021 A2 -0.10134 0.09301 -0.23356 0.01964 -0.01002 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.31655 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07598 0.15916 0.56134 0.64406 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.05483777D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00914720 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000976 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67607 -0.00503 0.00000 0.00000 0.00000 7.67607 R2 5.95754 -0.00001 0.00000 0.01730 0.01733 5.97486 R3 1.85253 -0.00531 0.00000 -0.01142 -0.01140 1.84114 R4 1.82059 0.00003 0.00000 0.00002 0.00002 1.82061 A1 1.77624 -0.00019 0.00000 0.00022 0.00022 1.77646 A2 2.70450 -0.00000 0.00000 -0.01057 -0.01056 2.69394 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.015626 0.001800 NO RMS Displacement 0.009141 0.001200 NO Predicted change in Energy=-3.021834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002059 -0.000000 -0.845554 2 8 0 -0.058958 -0.000000 3.216047 3 1 0 0.282113 0.000000 2.303410 4 1 0 -1.011278 0.000000 3.070179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.062000 0.000000 3 H 3.161760 0.974288 0.000000 4 H 4.043697 0.963426 1.503594 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.2465255 2.6413094 2.6275731 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.8785701816 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.8773227411 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005222 -0.000000 -0.000392 Rot= 1.000000 -0.000000 -0.000321 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780247233 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072289 0.000000000 0.004968384 2 8 0.000053845 0.000000000 -0.004953952 3 1 0.000018277 -0.000000000 -0.000014950 4 1 0.000000167 -0.000000000 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.004968384 RMS 0.002025569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442309 RMS 0.001562603 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= -3.04D-05 DEPred=-3.02D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9810D-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 0.09231 R2 -0.05147 0.09751 R3 0.15535 -0.07142 0.45250 R4 -0.03862 0.02417 0.01729 0.56198 A1 0.00294 -0.00351 0.02360 -0.00254 0.16021 A2 -0.10224 0.09379 -0.23610 0.01964 -0.01014 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31756 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07505 0.15914 0.56142 0.64994 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00005722 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 7.67607 -0.00344 0.00000 0.00000 0.00000 7.67607 R2 5.97486 -0.00152 0.00001 0.00005 0.00006 5.97492 R3 1.84114 -0.00142 -0.00000 -0.00000 -0.00000 1.84113 R4 1.82061 -0.00000 0.00000 0.00000 0.00000 1.82061 A1 1.77646 0.00000 0.00000 0.00000 0.00000 1.77646 A2 2.69394 -0.00096 -0.00000 -0.00008 -0.00008 2.69386 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 0.000094 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-9.574555D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.062 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.1618 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9743 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7834 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.3516 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00741052 RMS(Int)= 0.00553902 Iteration 2 RMS(Cart)= 0.00001813 RMS(Int)= 0.00553901 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00553901 Iteration 1 RMS(Cart)= 0.00227005 RMS(Int)= 0.00170032 Iteration 2 RMS(Cart)= 0.00069647 RMS(Int)= 0.00187252 Iteration 3 RMS(Cart)= 0.00021382 RMS(Int)= 0.00198546 Iteration 4 RMS(Cart)= 0.00006565 RMS(Int)= 0.00202463 Iteration 5 RMS(Cart)= 0.00002016 RMS(Int)= 0.00203704 Iteration 6 RMS(Cart)= 0.00000619 RMS(Int)= 0.00204089 Iteration 7 RMS(Cart)= 0.00000190 RMS(Int)= 0.00204208 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00204244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001052 -0.000000 -0.855443 2 8 0 -0.058854 -0.000000 3.220117 3 1 0 0.279533 0.000000 2.300251 4 1 0 -1.011913 0.000000 3.079156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.076000 0.000000 3 H 3.167958 0.980132 0.000000 4 H 4.062901 0.963427 1.508153 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 505.8507805 2.6229754 2.6094447 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.7746593004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.7734206697 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004276 0.000000 -0.009025 Rot= 1.000000 0.000000 0.000317 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780086140 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073298 0.000000000 0.004985749 2 8 0.002006880 0.000000000 -0.009818571 3 1 -0.001923825 -0.000000000 0.004938100 4 1 -0.000009757 -0.000000000 -0.000105277 ------------------------------------------------------------------- Cartesian Forces: Max 0.009818571 RMS 0.003575287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005294854 RMS 0.002750961 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 0.09231 R2 -0.05147 0.09751 R3 0.15535 -0.07142 0.45250 R4 -0.03862 0.02417 0.01729 0.56198 A1 0.00294 -0.00351 0.02360 -0.00254 0.16021 A2 -0.10224 0.09379 -0.23610 0.01964 -0.01014 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31756 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07520 0.15915 0.56140 0.64956 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.02493701D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920384 RMS(Int)= 0.00004263 Iteration 2 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.70252 -0.00499 0.00000 0.00000 0.00000 7.70252 R2 5.98657 0.00000 0.00000 0.01736 0.01739 6.00396 R3 1.85218 -0.00529 0.00000 -0.01138 -0.01136 1.84082 R4 1.82061 0.00003 0.00000 0.00002 0.00002 1.82063 A1 1.77646 -0.00019 0.00000 0.00021 0.00021 1.77667 A2 2.70107 0.00000 0.00000 -0.01065 -0.01064 2.69043 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.015697 0.001800 NO RMS Displacement 0.009198 0.001200 NO Predicted change in Energy=-3.006848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002506 0.000000 -0.855652 2 8 0 -0.059906 0.000000 3.219943 3 1 0 0.284028 -0.000000 2.308558 4 1 0 -1.011798 -0.000000 3.071233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.076000 0.000000 3 H 3.177158 0.974122 0.000000 4 H 4.054516 0.963438 1.503608 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 504.5353059 2.6231506 2.6095831 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.7986746729 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.7974375882 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005243 0.000000 -0.000373 Rot= 1.000000 0.000000 -0.000320 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.780116405 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072357 -0.000000000 0.004925349 2 8 0.000052306 -0.000000000 -0.004909900 3 1 0.000019870 0.000000000 -0.000015983 4 1 0.000000181 0.000000000 0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004925349 RMS 0.002007793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003414482 RMS 0.001549499 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= -3.03D-05 DEPred=-3.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 7.0001D-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 0.09255 R2 -0.05156 0.09746 R3 0.15648 -0.07215 0.45659 R4 -0.03860 0.02415 0.01733 0.56198 A1 0.00298 -0.00353 0.02377 -0.00254 0.16022 A2 -0.10320 0.09462 -0.23877 0.01964 -0.01026 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31862 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07424 0.15914 0.56148 0.65575 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00006248 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 7.70252 -0.00341 0.00000 0.00000 0.00000 7.70252 R2 6.00396 -0.00150 0.00001 0.00006 0.00006 6.00402 R3 1.84082 -0.00140 -0.00000 -0.00000 -0.00001 1.84082 R4 1.82063 -0.00000 0.00000 0.00000 0.00000 1.82063 A1 1.77667 0.00000 0.00000 0.00000 0.00000 1.77668 A2 2.69043 -0.00096 -0.00000 -0.00009 -0.00009 2.69034 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 0.000011 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.492475D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.076 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.1772 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9741 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.7959 -DE/DX = 0.0 ! ! A2 A(1,3,2) 154.1505 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00743187 RMS(Int)= 0.00553517 Iteration 2 RMS(Cart)= 0.00001825 RMS(Int)= 0.00553517 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00553517 Iteration 1 RMS(Cart)= 0.00227341 RMS(Int)= 0.00169679 Iteration 2 RMS(Cart)= 0.00069654 RMS(Int)= 0.00186851 Iteration 3 RMS(Cart)= 0.00021354 RMS(Int)= 0.00198097 Iteration 4 RMS(Cart)= 0.00006548 RMS(Int)= 0.00201991 Iteration 5 RMS(Cart)= 0.00002008 RMS(Int)= 0.00203224 Iteration 6 RMS(Cart)= 0.00000616 RMS(Int)= 0.00203605 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00203722 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00203759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000608 0.000000 -0.865549 2 8 0 -0.059788 0.000000 3.224004 3 1 0 0.281438 -0.000000 2.305385 4 1 0 -1.012440 -0.000000 3.080242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.090000 0.000000 3 H 3.183345 0.979947 0.000000 4 H 4.073762 0.963439 1.508153 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 505.1342634 2.6050037 2.5916385 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.6953507260 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6941223521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004276 0.000000 -0.009038 Rot= 1.000000 0.000000 0.000315 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779956618 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073322 -0.000000000 0.004941376 2 8 0.002016849 -0.000000000 -0.009758455 3 1 -0.001934438 0.000000000 0.004922201 4 1 -0.000009090 0.000000000 -0.000105123 ------------------------------------------------------------------- Cartesian Forces: Max 0.009758455 RMS 0.003555500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005275461 RMS 0.002736498 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 0.09255 R2 -0.05156 0.09746 R3 0.15648 -0.07215 0.45659 R4 -0.03860 0.02415 0.01733 0.56198 A1 0.00298 -0.00353 0.02377 -0.00254 0.16022 A2 -0.10320 0.09462 -0.23877 0.01964 -0.01026 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31862 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07439 0.15914 0.56146 0.65537 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.99397823D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00926362 RMS(Int)= 0.00004329 Iteration 2 RMS(Cart)= 0.00004186 RMS(Int)= 0.00001008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001008 Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72898 -0.00496 0.00000 0.00000 0.00000 7.72898 R2 6.01565 0.00001 0.00000 0.01743 0.01745 6.03310 R3 1.85183 -0.00528 0.00000 -0.01134 -0.01132 1.84051 R4 1.82064 0.00002 0.00000 0.00002 0.00002 1.82066 A1 1.77668 -0.00019 0.00000 0.00021 0.00021 1.77689 A2 2.69760 0.00001 0.00000 -0.01074 -0.01073 2.68688 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.015773 0.001800 NO RMS Displacement 0.009257 0.001200 NO Predicted change in Energy=-2.991327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002968 0.000000 -0.865746 2 8 0 -0.060864 0.000000 3.223844 3 1 0 0.285963 -0.000000 2.313731 4 1 0 -1.012314 -0.000000 3.072254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.090000 0.000000 3 H 3.192579 0.973958 0.000000 4 H 4.065295 0.963450 1.503622 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 503.8187590 2.6051796 2.5917779 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.7193501723 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.7181233632 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005266 0.000000 -0.000353 Rot= 1.000000 0.000000 -0.000319 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779986727 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072367 -0.000000000 0.004882009 2 8 0.000050892 -0.000000000 -0.004865661 3 1 0.000021285 0.000000000 -0.000016899 4 1 0.000000190 0.000000000 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004882009 RMS 0.001989917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003386458 RMS 0.001536306 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= -3.01D-05 DEPred=-2.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0204D-02 Trust test= 1.01D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09282 R2 -0.05166 0.09741 R3 0.15768 -0.07292 0.46087 R4 -0.03858 0.02413 0.01737 0.56197 A1 0.00303 -0.00356 0.02396 -0.00254 0.16023 A2 -0.10420 0.09549 -0.24157 0.01964 -0.01039 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31974 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07341 0.15913 0.56153 0.66184 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00006723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.72898 -0.00339 0.00000 0.00000 0.00000 7.72898 R2 6.03310 -0.00149 0.00001 0.00006 0.00007 6.03317 R3 1.84051 -0.00138 -0.00001 -0.00000 -0.00001 1.84051 R4 1.82066 -0.00000 0.00000 0.00000 0.00000 1.82066 A1 1.77689 0.00000 0.00000 0.00000 0.00000 1.77689 A2 2.68688 -0.00096 -0.00001 -0.00009 -0.00010 2.68678 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 0.000012 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-7.478137D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.09 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.1926 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.974 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9634 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8084 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.9466 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00745340 RMS(Int)= 0.00553126 Iteration 2 RMS(Cart)= 0.00001836 RMS(Int)= 0.00553125 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00553125 Iteration 1 RMS(Cart)= 0.00227677 RMS(Int)= 0.00169321 Iteration 2 RMS(Cart)= 0.00069659 RMS(Int)= 0.00186443 Iteration 3 RMS(Cart)= 0.00021326 RMS(Int)= 0.00197640 Iteration 4 RMS(Cart)= 0.00006530 RMS(Int)= 0.00201511 Iteration 5 RMS(Cart)= 0.00002000 RMS(Int)= 0.00202735 Iteration 6 RMS(Cart)= 0.00000612 RMS(Int)= 0.00203113 Iteration 7 RMS(Cart)= 0.00000188 RMS(Int)= 0.00203229 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00203265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000150 0.000000 -0.875652 2 8 0 -0.060731 0.000000 3.227896 3 1 0 0.283363 -0.000000 2.310542 4 1 0 -1.012963 -0.000000 3.081296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.104000 0.000000 3 H 3.198756 0.979765 0.000000 4 H 4.084584 0.963451 1.508152 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 504.4123329 2.5872172 2.5740146 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.6166091944 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6153909968 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004276 -0.000000 -0.009052 Rot= 1.000000 -0.000000 0.000313 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779828254 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073282 -0.000000000 0.004896816 2 8 0.002026881 -0.000000000 -0.009697693 3 1 -0.001945178 0.000000000 0.004905834 4 1 -0.000008421 0.000000000 -0.000104957 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697693 RMS 0.003535530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005255858 RMS 0.002721907 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 0.09282 R2 -0.05166 0.09741 R3 0.15768 -0.07292 0.46087 R4 -0.03858 0.02413 0.01737 0.56197 A1 0.00303 -0.00356 0.02396 -0.00254 0.16023 A2 -0.10420 0.09549 -0.24157 0.01964 -0.01039 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31974 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07357 0.15914 0.56151 0.66145 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.96191333D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00932560 RMS(Int)= 0.00004398 Iteration 2 RMS(Cart)= 0.00004251 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Iteration 1 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.75544 -0.00492 0.00000 0.00000 0.00000 7.75544 R2 6.04477 0.00002 0.00000 0.01749 0.01751 6.06229 R3 1.85149 -0.00526 0.00000 -0.01130 -0.01128 1.84021 R4 1.82066 0.00002 0.00000 0.00002 0.00002 1.82068 A1 1.77689 -0.00019 0.00000 0.00021 0.00021 1.77711 A2 2.69408 0.00001 0.00000 -0.01083 -0.01082 2.68327 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.015850 0.001800 NO RMS Displacement 0.009319 0.001200 NO Predicted change in Energy=-2.975249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003445 -0.000000 -0.875836 2 8 0 -0.061833 -0.000000 3.227749 3 1 0 0.287921 0.000000 2.318930 4 1 0 -1.012825 0.000000 3.073239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.104000 0.000000 3 H 3.208024 0.973797 0.000000 4 H 4.076033 0.963462 1.503637 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.0966321 2.5873938 2.5741551 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.6405895577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.6393729422 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005290 -0.000000 -0.000332 Rot= 1.000000 -0.000000 -0.000317 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779858202 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072298 0.000000000 0.004838561 2 8 0.000049710 0.000000000 -0.004821530 3 1 0.000022397 -0.000000000 -0.000017596 4 1 0.000000191 -0.000000000 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.004838561 RMS 0.001972041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003358389 RMS 0.001523092 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= -2.99D-05 DEPred=-2.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0417D-02 Trust test= 1.01D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09309 R2 -0.05177 0.09737 R3 0.15892 -0.07373 0.46532 R4 -0.03856 0.02411 0.01741 0.56197 A1 0.00308 -0.00359 0.02414 -0.00254 0.16024 A2 -0.10523 0.09638 -0.24447 0.01965 -0.01052 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32090 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07257 0.15912 0.56157 0.66817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00007114 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.75544 -0.00336 0.00000 0.00000 0.00000 7.75544 R2 6.06229 -0.00147 0.00001 0.00006 0.00007 6.06236 R3 1.84021 -0.00137 -0.00001 -0.00000 -0.00001 1.84020 R4 1.82068 -0.00000 0.00000 0.00000 0.00000 1.82068 A1 1.77711 0.00000 0.00000 0.00000 0.00000 1.77711 A2 2.68327 -0.00096 -0.00001 -0.00010 -0.00010 2.68317 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-6.656792D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.104 -DE/DX = -0.0034 ! ! R2 R(1,3) 3.208 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9738 -DE/DX = -0.0014 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8207 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.74 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00747514 RMS(Int)= 0.00552727 Iteration 2 RMS(Cart)= 0.00001847 RMS(Int)= 0.00552726 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00552726 Iteration 1 RMS(Cart)= 0.00228011 RMS(Int)= 0.00168956 Iteration 2 RMS(Cart)= 0.00069661 RMS(Int)= 0.00186028 Iteration 3 RMS(Cart)= 0.00021296 RMS(Int)= 0.00197176 Iteration 4 RMS(Cart)= 0.00006512 RMS(Int)= 0.00201024 Iteration 5 RMS(Cart)= 0.00001991 RMS(Int)= 0.00202238 Iteration 6 RMS(Cart)= 0.00000609 RMS(Int)= 0.00202613 Iteration 7 RMS(Cart)= 0.00000186 RMS(Int)= 0.00202728 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00202763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000324 -0.000000 -0.885750 2 8 0 -0.061686 -0.000000 3.231792 3 1 0 0.285310 0.000000 2.315725 4 1 0 -1.013482 0.000000 3.082315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.118000 0.000000 3 H 3.214192 0.979585 0.000000 4 H 4.095367 0.963463 1.508152 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 503.6848082 2.5696133 2.5565707 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.5384277145 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.5372196109 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004276 0.000000 -0.009066 Rot= 1.000000 0.000000 0.000311 -0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779701050 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000073160 0.000000000 0.004852250 2 8 0.002037067 0.000000000 -0.009636549 3 1 -0.001956154 -0.000000000 0.004889079 4 1 -0.000007754 -0.000000000 -0.000104780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009636549 RMS 0.003515479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005236198 RMS 0.002707264 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 0.09309 R2 -0.05177 0.09737 R3 0.15892 -0.07373 0.46532 R4 -0.03856 0.02411 0.01741 0.56197 A1 0.00308 -0.00359 0.02414 -0.00254 0.16024 A2 -0.10523 0.09638 -0.24447 0.01965 -0.01052 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32090 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07272 0.15913 0.56155 0.66777 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.92877506D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00938870 RMS(Int)= 0.00004469 Iteration 2 RMS(Cart)= 0.00004318 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000365 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 7.78189 -0.00488 0.00000 0.00000 0.00000 7.78189 R2 6.07394 0.00003 0.00000 0.01756 0.01758 6.09152 R3 1.85115 -0.00524 0.00000 -0.01126 -0.01124 1.83991 R4 1.82068 0.00002 0.00000 0.00002 0.00002 1.82070 A1 1.77711 -0.00019 0.00000 0.00021 0.00021 1.77732 A2 2.69052 0.00001 0.00000 -0.01092 -0.01091 2.67961 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.001681 0.000300 NO Maximum Displacement 0.015929 0.001800 NO RMS Displacement 0.009382 0.001200 NO Predicted change in Energy=-2.958633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003937 0.000000 -0.885921 2 8 0 -0.062814 0.000000 3.231658 3 1 0 0.289901 -0.000000 2.324154 4 1 0 -1.013332 -0.000000 3.074190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.118000 0.000000 3 H 3.223495 0.973638 0.000000 4 H 4.086730 0.963474 1.503653 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 502.3690457 2.5697908 2.5567123 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.5623856896 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.5611791837 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005315 0.000000 -0.000311 Rot= 1.000000 0.000000 -0.000316 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779730831 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072133 -0.000000000 0.004795165 2 8 0.000048838 -0.000000000 -0.004777744 3 1 0.000023113 0.000000000 -0.000017996 4 1 0.000000182 0.000000000 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004795165 RMS 0.001954245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330398 RMS 0.001509911 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= -2.98D-05 DEPred=-2.96D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0635D-02 Trust test= 1.01D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09338 R2 -0.05189 0.09733 R3 0.16019 -0.07456 0.46990 R4 -0.03854 0.02408 0.01746 0.56197 A1 0.00313 -0.00362 0.02434 -0.00253 0.16025 A2 -0.10628 0.09729 -0.24745 0.01965 -0.01066 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32209 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07172 0.15912 0.56161 0.67466 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00060. Iteration 1 RMS(Cart)= 0.00007398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78189 -0.00333 0.00000 0.00000 0.00000 7.78189 R2 6.09152 -0.00146 0.00001 0.00007 0.00008 6.09160 R3 1.83991 -0.00135 -0.00001 -0.00000 -0.00001 1.83990 R4 1.82070 -0.00000 0.00000 0.00000 0.00000 1.82070 A1 1.77732 0.00000 0.00000 0.00000 0.00000 1.77732 A2 2.67961 -0.00096 -0.00001 -0.00010 -0.00011 2.67951 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000123 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-6.131482D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.118 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.2235 -DE/DX = -0.0015 ! ! 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) 101.8329 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.5306 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00749708 RMS(Int)= 0.00552321 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00552320 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00552320 Iteration 1 RMS(Cart)= 0.00228344 RMS(Int)= 0.00168585 Iteration 2 RMS(Cart)= 0.00069660 RMS(Int)= 0.00185607 Iteration 3 RMS(Cart)= 0.00021265 RMS(Int)= 0.00196703 Iteration 4 RMS(Cart)= 0.00006493 RMS(Int)= 0.00200528 Iteration 5 RMS(Cart)= 0.00001982 RMS(Int)= 0.00201733 Iteration 6 RMS(Cart)= 0.00000605 RMS(Int)= 0.00202104 Iteration 7 RMS(Cart)= 0.00000185 RMS(Int)= 0.00202218 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00202253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.000813 0.000000 -0.895844 2 8 0 -0.062651 0.000000 3.235693 3 1 0 0.287279 -0.000000 2.320932 4 1 0 -1.013997 -0.000000 3.083301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.132000 0.000000 3 H 3.229651 0.979407 0.000000 4 H 4.106110 0.963475 1.508153 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 502.9518577 2.5521896 2.5393041 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.4607992534 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.4596011594 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004278 -0.000000 -0.009080 Rot= 1.000000 -0.000000 0.000309 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779574999 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072941 -0.000000000 0.004807820 2 8 0.002047470 -0.000000000 -0.009575241 3 1 -0.001967439 0.000000000 0.004872014 4 1 -0.000007090 0.000000000 -0.000104594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009575241 RMS 0.003495428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005216606 RMS 0.002692634 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 0.09338 R2 -0.05189 0.09733 R3 0.16019 -0.07456 0.46990 R4 -0.03854 0.02408 0.01746 0.56197 A1 0.00313 -0.00362 0.02434 -0.00253 0.16025 A2 -0.10628 0.09729 -0.24745 0.01965 -0.01066 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32209 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07187 0.15912 0.56159 0.67427 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.89467116D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00945177 RMS(Int)= 0.00004540 Iteration 2 RMS(Cart)= 0.00004386 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Iteration 1 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80835 -0.00485 0.00000 0.00000 0.00000 7.80835 R2 6.10316 0.00004 0.00000 0.01763 0.01765 6.12080 R3 1.85081 -0.00522 0.00000 -0.01122 -0.01120 1.83962 R4 1.82070 0.00002 0.00000 0.00002 0.00002 1.82072 A1 1.77732 -0.00019 0.00000 0.00021 0.00021 1.77753 A2 2.68691 0.00002 0.00000 -0.01101 -0.01100 2.67591 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.016009 0.001800 NO RMS Displacement 0.009445 0.001200 NO Predicted change in Energy=-2.941536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004444 0.000000 -0.896001 2 8 0 -0.063805 0.000000 3.235572 3 1 0 0.291902 -0.000000 2.329404 4 1 0 -1.013835 -0.000000 3.075108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.132000 0.000000 3 H 3.238990 0.973483 0.000000 4 H 4.097386 0.963486 1.503670 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.6364688 2.5523677 2.5394468 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.4847315805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.4835350984 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005340 0.000000 -0.000290 Rot= 1.000000 0.000000 -0.000315 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779604608 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071868 -0.000000000 0.004751932 2 8 0.000048311 -0.000000000 -0.004734451 3 1 0.000023395 0.000000000 -0.000018060 4 1 0.000000162 0.000000000 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004751932 RMS 0.001936583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302567 RMS 0.001496801 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= -2.96D-05 DEPred=-2.94D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0854D-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 0.09367 R2 -0.05201 0.09729 R3 0.16148 -0.07540 0.47457 R4 -0.03852 0.02406 0.01751 0.56197 A1 0.00318 -0.00365 0.02453 -0.00253 0.16025 A2 -0.10734 0.09821 -0.25045 0.01965 -0.01080 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32330 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07086 0.15911 0.56165 0.68126 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00007567 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.80835 -0.00330 0.00000 0.00000 0.00000 7.80835 R2 6.12080 -0.00144 0.00001 0.00007 0.00008 6.12088 R3 1.83962 -0.00133 -0.00001 -0.00000 -0.00001 1.83961 R4 1.82072 -0.00000 0.00000 0.00000 0.00000 1.82072 A1 1.77753 0.00000 0.00000 0.00000 0.00000 1.77753 A2 2.67591 -0.00096 -0.00001 -0.00010 -0.00011 2.67580 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 0.000013 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.955425D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.132 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.239 -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) 101.845 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.3184 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00751920 RMS(Int)= 0.00551907 Iteration 2 RMS(Cart)= 0.00001869 RMS(Int)= 0.00551906 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00551906 Iteration 1 RMS(Cart)= 0.00228674 RMS(Int)= 0.00168207 Iteration 2 RMS(Cart)= 0.00069657 RMS(Int)= 0.00185178 Iteration 3 RMS(Cart)= 0.00021232 RMS(Int)= 0.00196223 Iteration 4 RMS(Cart)= 0.00006473 RMS(Int)= 0.00200024 Iteration 5 RMS(Cart)= 0.00001974 RMS(Int)= 0.00201220 Iteration 6 RMS(Cart)= 0.00000602 RMS(Int)= 0.00201588 Iteration 7 RMS(Cart)= 0.00000183 RMS(Int)= 0.00201700 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00201735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001316 0.000000 -0.905934 2 8 0 -0.063627 0.000000 3.239598 3 1 0 0.289268 -0.000000 2.326164 4 1 0 -1.014508 -0.000000 3.084254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.146000 0.000000 3 H 3.245134 0.979232 0.000000 4 H 4.116814 0.963487 1.508155 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 502.2139678 2.5349436 2.5222126 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.3837168940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.3825287240 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004280 -0.000000 -0.009094 Rot= 1.000000 -0.000000 0.000307 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779450094 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072626 -0.000000000 0.004763615 2 8 0.002058111 -0.000000000 -0.009513918 3 1 -0.001979054 0.000000000 0.004854704 4 1 -0.000006431 0.000000000 -0.000104401 ------------------------------------------------------------------- Cartesian Forces: Max 0.009513918 RMS 0.003475432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005197161 RMS 0.002678058 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 0.09367 R2 -0.05201 0.09729 R3 0.16148 -0.07540 0.47457 R4 -0.03852 0.02406 0.01751 0.56197 A1 0.00318 -0.00365 0.02453 -0.00253 0.16025 A2 -0.10734 0.09821 -0.25045 0.01965 -0.01080 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32330 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07101 0.15911 0.56163 0.68087 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.85976349D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00951379 RMS(Int)= 0.00004610 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00001079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001079 Iteration 1 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000375 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 7.83480 -0.00481 0.00000 0.00000 0.00000 7.83480 R2 6.13242 0.00005 0.00000 0.01769 0.01772 6.15013 R3 1.85048 -0.00520 0.00000 -0.01117 -0.01115 1.83933 R4 1.82073 0.00002 0.00000 0.00002 0.00002 1.82075 A1 1.77753 -0.00019 0.00000 0.00021 0.00021 1.77774 A2 2.68325 0.00003 0.00000 -0.01110 -0.01109 2.67217 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.016088 0.001800 NO RMS Displacement 0.009506 0.001200 NO Predicted change in Energy=-2.924040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004965 -0.000000 -0.906078 2 8 0 -0.064807 -0.000000 3.239490 3 1 0 0.293923 0.000000 2.334678 4 1 0 -1.014332 0.000000 3.075993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.146000 0.000000 3 H 3.254510 0.973330 0.000000 4 H 4.108006 0.963498 1.503688 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 500.8996497 2.5351222 2.5223562 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.4076205313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.4064339859 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005364 -0.000000 -0.000270 Rot= 1.000000 -0.000000 -0.000314 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779479528 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071508 0.000000000 0.004708915 2 8 0.000048116 0.000000000 -0.004691695 3 1 0.000023259 -0.000000000 -0.000017796 4 1 0.000000133 -0.000000000 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004708915 RMS 0.001919075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003274929 RMS 0.001483778 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= -2.94D-05 DEPred=-2.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.1069D-02 Trust test= 1.01D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09395 R2 -0.05212 0.09724 R3 0.16278 -0.07623 0.47928 R4 -0.03849 0.02403 0.01756 0.56197 A1 0.00323 -0.00368 0.02473 -0.00253 0.16026 A2 -0.10839 0.09912 -0.25346 0.01964 -0.01094 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32450 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.07002 0.15910 0.56168 0.68790 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00007626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.83480 -0.00327 0.00000 0.00000 0.00000 7.83480 R2 6.15013 -0.00143 0.00001 0.00007 0.00008 6.15021 R3 1.83933 -0.00132 -0.00001 -0.00000 -0.00001 1.83932 R4 1.82075 -0.00000 0.00000 0.00000 0.00000 1.82075 A1 1.77774 0.00000 0.00000 0.00000 0.00000 1.77774 A2 2.67217 -0.00096 -0.00001 -0.00010 -0.00011 2.67206 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-6.101788D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.146 -DE/DX = -0.0033 ! ! R2 R(1,3) 3.2545 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9733 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.857 -DE/DX = 0.0 ! ! A2 A(1,3,2) 153.1039 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00754148 RMS(Int)= 0.00551487 Iteration 2 RMS(Cart)= 0.00001880 RMS(Int)= 0.00551486 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00551486 Iteration 1 RMS(Cart)= 0.00229002 RMS(Int)= 0.00167825 Iteration 2 RMS(Cart)= 0.00069651 RMS(Int)= 0.00184743 Iteration 3 RMS(Cart)= 0.00021198 RMS(Int)= 0.00195736 Iteration 4 RMS(Cart)= 0.00006453 RMS(Int)= 0.00199513 Iteration 5 RMS(Cart)= 0.00001964 RMS(Int)= 0.00200699 Iteration 6 RMS(Cart)= 0.00000598 RMS(Int)= 0.00201064 Iteration 7 RMS(Cart)= 0.00000182 RMS(Int)= 0.00201175 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00201209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.001832 -0.000000 -0.916020 2 8 0 -0.064613 -0.000000 3.243506 3 1 0 0.291276 0.000000 2.331420 4 1 0 -1.015013 0.000000 3.085177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.160000 0.000000 3 H 3.260641 0.979059 0.000000 4 H 4.127483 0.963499 1.508158 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 501.4718729 2.5178725 2.5052935 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.3071739720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.3059956383 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004284 0.000000 -0.009109 Rot= 1.000000 0.000000 0.000305 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779326327 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000072221 0.000000000 0.004719664 2 8 0.002068968 0.000000000 -0.009452646 3 1 -0.001990971 -0.000000000 0.004837185 4 1 -0.000005777 -0.000000000 -0.000104203 ------------------------------------------------------------------- Cartesian Forces: Max 0.009452646 RMS 0.003455513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005177886 RMS 0.002663554 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 0.09395 R2 -0.05212 0.09724 R3 0.16278 -0.07623 0.47928 R4 -0.03849 0.02403 0.01756 0.56197 A1 0.00323 -0.00368 0.02473 -0.00253 0.16026 A2 -0.10839 0.09912 -0.25346 0.01964 -0.01094 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32450 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.07017 0.15911 0.56166 0.68750 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.82424052D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00957393 RMS(Int)= 0.00004680 Iteration 2 RMS(Cart)= 0.00004519 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001096 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.86126 -0.00478 0.00000 0.00000 0.00000 7.86126 R2 6.16172 0.00006 0.00000 0.01776 0.01778 6.17950 R3 1.85015 -0.00518 0.00000 -0.01113 -0.01111 1.83904 R4 1.82075 0.00002 0.00000 0.00002 0.00002 1.82077 A1 1.77774 -0.00019 0.00000 0.00020 0.00020 1.77795 A2 2.67956 0.00003 0.00000 -0.01119 -0.01117 2.66838 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.016165 0.001800 NO RMS Displacement 0.009566 0.001200 NO Predicted change in Energy=-2.906243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.005498 0.000000 -0.916152 2 8 0 -0.065819 0.000000 3.243410 3 1 0 0.295959 -0.000000 2.339974 4 1 0 -1.014823 -0.000000 3.076851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.160000 0.000000 3 H 3.270051 0.973181 0.000000 4 H 4.118593 0.963510 1.503708 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 500.1595179 2.5180514 2.5054378 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.3310462154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.3298695176 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005387 0.000000 -0.000250 Rot= 1.000000 0.000000 -0.000312 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779355582 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071068 -0.000000000 0.004666113 2 8 0.000048199 -0.000000000 -0.004649424 3 1 0.000022774 0.000000000 -0.000017255 4 1 0.000000095 0.000000000 0.000000567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004666113 RMS 0.001901709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003247474 RMS 0.001470838 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= -2.93D-05 DEPred=-2.91D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1279D-02 Trust test= 1.01D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09423 R2 -0.05222 0.09718 R3 0.16406 -0.07705 0.48399 R4 -0.03847 0.02400 0.01762 0.56197 A1 0.00328 -0.00371 0.02493 -0.00253 0.16027 A2 -0.10942 0.10000 -0.25644 0.01964 -0.01107 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.32570 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06918 0.15910 0.56171 0.69451 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00083. Iteration 1 RMS(Cart)= 0.00007594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.86126 -0.00325 0.00000 0.00000 0.00000 7.86126 R2 6.17950 -0.00141 0.00001 0.00007 0.00008 6.17958 R3 1.83904 -0.00130 -0.00001 -0.00000 -0.00001 1.83904 R4 1.82077 -0.00000 0.00000 0.00000 0.00000 1.82077 A1 1.77795 0.00000 0.00000 0.00000 0.00000 1.77795 A2 2.66838 -0.00096 -0.00001 -0.00010 -0.00011 2.66827 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-6.512421D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.16 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2701 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9732 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8689 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.8871 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00756390 RMS(Int)= 0.00551060 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00551059 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00551059 Iteration 1 RMS(Cart)= 0.00229327 RMS(Int)= 0.00167436 Iteration 2 RMS(Cart)= 0.00069643 RMS(Int)= 0.00184301 Iteration 3 RMS(Cart)= 0.00021163 RMS(Int)= 0.00195243 Iteration 4 RMS(Cart)= 0.00006432 RMS(Int)= 0.00198995 Iteration 5 RMS(Cart)= 0.00001955 RMS(Int)= 0.00200172 Iteration 6 RMS(Cart)= 0.00000594 RMS(Int)= 0.00200533 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00200643 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00200676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002360 0.000000 -0.926104 2 8 0 -0.065608 0.000000 3.247417 3 1 0 0.293299 -0.000000 2.336697 4 1 0 -1.015513 -0.000000 3.086072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.174000 0.000000 3 H 3.276169 0.978889 0.000000 4 H 4.138119 0.963511 1.508162 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 500.7264597 2.5009739 2.4885443 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.2311641609 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2299955744 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004288 -0.000000 -0.009124 Rot= 1.000000 -0.000000 0.000303 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779203691 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071743 -0.000000000 0.004675946 2 8 0.002079982 -0.000000000 -0.009391412 3 1 -0.002003113 0.000000000 0.004819466 4 1 -0.000005127 0.000000000 -0.000103999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391412 RMS 0.003435660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005158753 RMS 0.002649112 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 0.09423 R2 -0.05222 0.09718 R3 0.16406 -0.07705 0.48399 R4 -0.03847 0.02400 0.01762 0.56197 A1 0.00328 -0.00371 0.02493 -0.00253 0.16027 A2 -0.10942 0.10000 -0.25644 0.01964 -0.01107 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.32570 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06933 0.15910 0.56169 0.69411 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.78828785D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963169 RMS(Int)= 0.00004747 Iteration 2 RMS(Cart)= 0.00004583 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.88772 -0.00474 0.00000 0.00000 0.00000 7.88772 R2 6.19106 0.00006 0.00000 0.01782 0.01785 6.20891 R3 1.84983 -0.00516 0.00000 -0.01109 -0.01107 1.83877 R4 1.82077 0.00002 0.00000 0.00002 0.00002 1.82079 A1 1.77795 -0.00019 0.00000 0.00020 0.00020 1.77815 A2 2.67582 0.00004 0.00000 -0.01127 -0.01126 2.66457 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.016240 0.001800 NO RMS Displacement 0.009624 0.001200 NO Predicted change in Energy=-2.888238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.006042 0.000000 -0.926224 2 8 0 -0.066840 0.000000 3.247333 3 1 0 0.298009 -0.000000 2.345291 4 1 0 -1.015309 -0.000000 3.077683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.174000 0.000000 3 H 3.285614 0.973033 0.000000 4 H 4.129151 0.963522 1.503729 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.4170698 2.5011529 2.4886892 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.2550027017 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.2538357611 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005408 0.000000 -0.000232 Rot= 1.000000 0.000000 -0.000311 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779232766 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070570 -0.000000000 0.004623477 2 8 0.000048471 -0.000000000 -0.004607508 3 1 0.000022048 0.000000000 -0.000016520 4 1 0.000000052 0.000000000 0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004623477 RMS 0.001884449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220150 RMS 0.001457959 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= -2.91D-05 DEPred=-2.89D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1481D-02 Trust test= 1.01D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09450 R2 -0.05231 0.09711 R3 0.16532 -0.07785 0.48868 R4 -0.03844 0.02398 0.01767 0.56197 A1 0.00334 -0.00374 0.02513 -0.00252 0.16028 A2 -0.11043 0.10087 -0.25937 0.01964 -0.01121 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32688 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06836 0.15909 0.56173 0.70104 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00007500 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.88772 -0.00322 0.00000 0.00000 0.00000 7.88772 R2 6.20891 -0.00140 0.00002 0.00007 0.00008 6.20899 R3 1.83877 -0.00129 -0.00001 -0.00000 -0.00001 1.83876 R4 1.82079 -0.00000 0.00000 0.00000 0.00000 1.82079 A1 1.77815 0.00000 0.00000 0.00000 0.00000 1.77816 A2 2.66457 -0.00095 -0.00001 -0.00010 -0.00011 2.66446 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 0.000012 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-7.072277D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.174 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.2856 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.973 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8807 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.6684 -DE/DX = -0.001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00758644 RMS(Int)= 0.00550627 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00550626 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00550626 Iteration 1 RMS(Cart)= 0.00229649 RMS(Int)= 0.00167043 Iteration 2 RMS(Cart)= 0.00069632 RMS(Int)= 0.00183855 Iteration 3 RMS(Cart)= 0.00021127 RMS(Int)= 0.00194743 Iteration 4 RMS(Cart)= 0.00006411 RMS(Int)= 0.00198471 Iteration 5 RMS(Cart)= 0.00001946 RMS(Int)= 0.00199638 Iteration 6 RMS(Cart)= 0.00000590 RMS(Int)= 0.00199995 Iteration 7 RMS(Cart)= 0.00000179 RMS(Int)= 0.00200104 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00200137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.002899 0.000000 -0.936185 2 8 0 -0.066612 0.000000 3.251330 3 1 0 0.295336 -0.000000 2.341995 4 1 0 -1.016008 -0.000000 3.086942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.188000 0.000000 3 H 3.291718 0.978721 0.000000 4 H 4.148728 0.963523 1.508167 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.9786601 2.4842451 2.4719627 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.1556815245 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.1545225945 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004292 -0.000000 -0.009139 Rot= 1.000000 -0.000000 0.000301 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779082180 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000071214 -0.000000000 0.004632398 2 8 0.002091062 -0.000000000 -0.009330131 3 1 -0.002015368 0.000000000 0.004801525 4 1 -0.000004480 0.000000000 -0.000103792 ------------------------------------------------------------------- Cartesian Forces: Max 0.009330131 RMS 0.003415836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005139684 RMS 0.002634702 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 0.09450 R2 -0.05231 0.09711 R3 0.16532 -0.07785 0.48868 R4 -0.03844 0.02398 0.01767 0.56197 A1 0.00334 -0.00374 0.02513 -0.00252 0.16028 A2 -0.11043 0.10087 -0.25937 0.01964 -0.01121 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32688 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06851 0.15910 0.56172 0.70064 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.75207326D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968689 RMS(Int)= 0.00004812 Iteration 2 RMS(Cart)= 0.00004645 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001126 Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000388 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 7.91417 -0.00470 0.00000 0.00000 0.00000 7.91417 R2 6.22045 0.00007 0.00000 0.01789 0.01791 6.23836 R3 1.84952 -0.00514 0.00000 -0.01104 -0.01102 1.83849 R4 1.82079 0.00002 0.00000 0.00002 0.00002 1.82082 A1 1.77816 -0.00018 0.00000 0.00020 0.00020 1.77836 A2 2.67206 0.00004 0.00000 -0.01135 -0.01133 2.66072 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003224 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.016312 0.001800 NO RMS Displacement 0.009679 0.001200 NO Predicted change in Energy=-2.870111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.006596 -0.000000 -0.936295 2 8 0 -0.067868 -0.000000 3.251257 3 1 0 0.300069 0.000000 2.350627 4 1 0 -1.015787 0.000000 3.078493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.188000 0.000000 3 H 3.301197 0.972889 0.000000 4 H 4.139684 0.963534 1.503751 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.6732521 2.4844240 2.4721078 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.1794844659 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.1783271904 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005427 -0.000000 -0.000215 Rot= 1.000000 -0.000000 -0.000309 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.779111074 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070040 0.000000000 0.004580923 2 8 0.000048819 0.000000000 -0.004565760 3 1 0.000021217 -0.000000000 -0.000015696 4 1 0.000000005 -0.000000000 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004580923 RMS 0.001867240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003192884 RMS 0.001445108 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= -2.89D-05 DEPred=-2.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1674D-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 0.09475 R2 -0.05239 0.09703 R3 0.16656 -0.07861 0.49333 R4 -0.03841 0.02395 0.01774 0.56197 A1 0.00339 -0.00376 0.02534 -0.00252 0.16029 A2 -0.11141 0.10170 -0.26224 0.01963 -0.01134 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32804 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06756 0.15909 0.56175 0.70748 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00101. Iteration 1 RMS(Cart)= 0.00007381 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.91417 -0.00319 0.00000 0.00000 0.00000 7.91417 R2 6.23836 -0.00138 0.00002 0.00006 0.00008 6.23844 R3 1.83849 -0.00127 -0.00001 -0.00000 -0.00001 1.83848 R4 1.82082 -0.00000 0.00000 0.00000 0.00000 1.82082 A1 1.77836 0.00000 0.00000 0.00000 0.00000 1.77836 A2 2.66072 -0.00095 -0.00001 -0.00009 -0.00011 2.66062 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 0.000123 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-7.658781D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.188 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.3012 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9729 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.8925 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.4481 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00760906 RMS(Int)= 0.00550188 Iteration 2 RMS(Cart)= 0.00001912 RMS(Int)= 0.00550187 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00550187 Iteration 1 RMS(Cart)= 0.00229967 RMS(Int)= 0.00166646 Iteration 2 RMS(Cart)= 0.00069618 RMS(Int)= 0.00183403 Iteration 3 RMS(Cart)= 0.00021089 RMS(Int)= 0.00194238 Iteration 4 RMS(Cart)= 0.00006390 RMS(Int)= 0.00197941 Iteration 5 RMS(Cart)= 0.00001936 RMS(Int)= 0.00199098 Iteration 6 RMS(Cart)= 0.00000587 RMS(Int)= 0.00199452 Iteration 7 RMS(Cart)= 0.00000178 RMS(Int)= 0.00199560 Iteration 8 RMS(Cart)= 0.00000054 RMS(Int)= 0.00199592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.003447 -0.000000 -0.946265 2 8 0 -0.067623 -0.000000 3.255244 3 1 0 0.297383 0.000000 2.347312 4 1 0 -1.016496 0.000000 3.087791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.202000 0.000000 3 H 3.307287 0.978556 0.000000 4 H 4.159312 0.963535 1.508173 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 499.2293396 2.4676838 2.4555461 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.0807205480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.0795711824 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004297 0.000000 -0.009154 Rot= 1.000000 0.000000 0.000299 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778961794 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070662 0.000000000 0.004588925 2 8 0.002102096 0.000000000 -0.009268660 3 1 -0.002027600 -0.000000000 0.004783314 4 1 -0.000003835 -0.000000000 -0.000103578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009268660 RMS 0.003395979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005120566 RMS 0.002620278 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 0.09475 R2 -0.05239 0.09703 R3 0.16656 -0.07861 0.49333 R4 -0.03841 0.02395 0.01774 0.56197 A1 0.00339 -0.00376 0.02534 -0.00252 0.16029 A2 -0.11141 0.10170 -0.26224 0.01963 -0.01134 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32804 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06771 0.15909 0.56174 0.70708 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.71572616D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00973977 RMS(Int)= 0.00004875 Iteration 2 RMS(Cart)= 0.00004706 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001140 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.94063 -0.00467 0.00000 0.00000 0.00000 7.94063 R2 6.24987 0.00008 0.00000 0.01795 0.01797 6.26784 R3 1.84920 -0.00512 0.00000 -0.01100 -0.01098 1.83822 R4 1.82082 0.00002 0.00000 0.00002 0.00002 1.82084 A1 1.77836 -0.00018 0.00000 0.00020 0.00020 1.77857 A2 2.66826 0.00005 0.00000 -0.01142 -0.01141 2.65685 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.001673 0.000300 NO Maximum Displacement 0.016383 0.001800 NO RMS Displacement 0.009731 0.001200 NO Predicted change in Energy=-2.851925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.007157 0.000000 -0.946364 2 8 0 -0.068905 0.000000 3.255182 3 1 0 0.302139 -0.000000 2.355981 4 1 0 -1.016259 -0.000000 3.079283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.202000 0.000000 3 H 3.316798 0.972746 0.000000 4 H 4.150196 0.963546 1.503775 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.9288525 2.4678624 2.4556914 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.1044863841 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.1033386800 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005445 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000307 -0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778990505 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069507 -0.000000000 0.004538347 2 8 0.000049119 -0.000000000 -0.004523960 3 1 0.000020431 0.000000000 -0.000014898 4 1 -0.000000043 0.000000000 0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538347 RMS 0.001850016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003165582 RMS 0.001432245 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= -2.87D-05 DEPred=-2.85D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.1860D-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 0.09499 R2 -0.05246 0.09694 R3 0.16777 -0.07936 0.49794 R4 -0.03838 0.02392 0.01780 0.56197 A1 0.00344 -0.00379 0.02554 -0.00252 0.16030 A2 -0.11236 0.10251 -0.26506 0.01962 -0.01147 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.32918 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06677 0.15908 0.56178 0.71384 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00109. Iteration 1 RMS(Cart)= 0.00007277 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.94063 -0.00317 0.00000 0.00000 0.00000 7.94063 R2 6.26784 -0.00136 0.00002 0.00006 0.00008 6.26792 R3 1.83822 -0.00126 -0.00001 -0.00000 -0.00001 1.83821 R4 1.82084 -0.00000 0.00000 0.00000 0.00000 1.82084 A1 1.77857 0.00000 0.00000 0.00000 0.00000 1.77857 A2 2.65685 -0.00095 -0.00001 -0.00009 -0.00010 2.65675 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 0.000011 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-8.157759D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.202 -DE/DX = -0.0032 ! ! R2 R(1,3) 3.3168 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9727 -DE/DX = -0.0013 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9043 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.2265 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00763176 RMS(Int)= 0.00549744 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00549743 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00549743 Iteration 1 RMS(Cart)= 0.00230280 RMS(Int)= 0.00166244 Iteration 2 RMS(Cart)= 0.00069601 RMS(Int)= 0.00182946 Iteration 3 RMS(Cart)= 0.00021050 RMS(Int)= 0.00193727 Iteration 4 RMS(Cart)= 0.00006368 RMS(Int)= 0.00197406 Iteration 5 RMS(Cart)= 0.00001926 RMS(Int)= 0.00198553 Iteration 6 RMS(Cart)= 0.00000583 RMS(Int)= 0.00198904 Iteration 7 RMS(Cart)= 0.00000176 RMS(Int)= 0.00199010 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00199042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004003 0.000000 -0.956344 2 8 0 -0.068642 0.000000 3.259160 3 1 0 0.299440 -0.000000 2.352646 4 1 0 -1.016977 -0.000000 3.088620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.216000 0.000000 3 H 3.322875 0.978392 0.000000 4 H 4.169874 0.963547 1.508181 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 498.4791980 2.4512876 2.4392923 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.0062761314 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.0051362362 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004301 -0.000000 -0.009169 Rot= 1.000000 -0.000000 0.000297 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778842534 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000070112 -0.000000000 0.004545417 2 8 0.002112963 -0.000000000 -0.009206821 3 1 -0.002039663 0.000000000 0.004764761 4 1 -0.000003189 0.000000000 -0.000103358 ------------------------------------------------------------------- Cartesian Forces: Max 0.009206821 RMS 0.003376016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005101259 RMS 0.002605779 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 0.09499 R2 -0.05246 0.09694 R3 0.16777 -0.07936 0.49794 R4 -0.03838 0.02392 0.01780 0.56197 A1 0.00344 -0.00379 0.02554 -0.00252 0.16030 A2 -0.11236 0.10251 -0.26506 0.01962 -0.01147 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.32918 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06692 0.15909 0.56177 0.71344 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.67933215D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979090 RMS(Int)= 0.00004937 Iteration 2 RMS(Cart)= 0.00004764 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 Iteration 1 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.96708 -0.00463 0.00000 0.00000 0.00000 7.96708 R2 6.27932 0.00009 0.00000 0.01801 0.01804 6.29736 R3 1.84889 -0.00510 0.00000 -0.01096 -0.01094 1.83796 R4 1.82084 0.00002 0.00000 0.00002 0.00002 1.82086 A1 1.77857 -0.00018 0.00000 0.00020 0.00020 1.77877 A2 2.66444 0.00005 0.00000 -0.01150 -0.01148 2.65296 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.016453 0.001800 NO RMS Displacement 0.009782 0.001200 NO Predicted change in Energy=-2.833723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.007726 -0.000000 -0.956434 2 8 0 -0.069948 -0.000000 3.259107 3 1 0 0.304215 0.000000 2.361353 4 1 0 -1.016724 0.000000 3.080056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.216000 0.000000 3 H 3.332418 0.972605 0.000000 4 H 4.160688 0.963558 1.503799 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 497.1844078 2.4514656 2.4394375 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 31.0300036917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 31.0288654640 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005461 -0.000000 -0.000183 Rot= 1.000000 -0.000000 -0.000306 0.000000 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778871063 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068998 0.000000000 0.004495635 2 8 0.000049248 0.000000000 -0.004481883 3 1 0.000019838 -0.000000000 -0.000014243 4 1 -0.000000088 -0.000000000 0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.004495635 RMS 0.001832707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003138146 RMS 0.001419327 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= -2.85D-05 DEPred=-2.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.2042D-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 0.09523 R2 -0.05252 0.09683 R3 0.16896 -0.08008 0.50254 R4 -0.03835 0.02389 0.01787 0.56197 A1 0.00349 -0.00382 0.02574 -0.00251 0.16031 A2 -0.11329 0.10329 -0.26784 0.01962 -0.01160 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33030 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06600 0.15908 0.56179 0.72013 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00118. Iteration 1 RMS(Cart)= 0.00007228 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 7.96708 -0.00314 0.00000 0.00000 0.00000 7.96709 R2 6.29736 -0.00135 0.00002 0.00006 0.00008 6.29744 R3 1.83796 -0.00124 -0.00001 -0.00000 -0.00001 1.83794 R4 1.82086 -0.00000 0.00000 0.00000 0.00000 1.82086 A1 1.77877 0.00000 0.00000 0.00000 0.00000 1.77877 A2 2.65296 -0.00094 -0.00001 -0.00009 -0.00010 2.65286 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 0.000011 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-8.476029D-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) 3.3324 -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) 101.9161 -DE/DX = 0.0 ! ! A2 A(1,3,2) 152.0036 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00765451 RMS(Int)= 0.00549295 Iteration 2 RMS(Cart)= 0.00001932 RMS(Int)= 0.00549294 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00549294 Iteration 1 RMS(Cart)= 0.00230590 RMS(Int)= 0.00165838 Iteration 2 RMS(Cart)= 0.00069581 RMS(Int)= 0.00182485 Iteration 3 RMS(Cart)= 0.00021010 RMS(Int)= 0.00193212 Iteration 4 RMS(Cart)= 0.00006345 RMS(Int)= 0.00196866 Iteration 5 RMS(Cart)= 0.00001916 RMS(Int)= 0.00198004 Iteration 6 RMS(Cart)= 0.00000579 RMS(Int)= 0.00198350 Iteration 7 RMS(Cart)= 0.00000175 RMS(Int)= 0.00198455 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00198487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.004567 0.000000 -0.966423 2 8 0 -0.069668 0.000000 3.263076 3 1 0 0.301503 -0.000000 2.357998 4 1 0 -1.017451 -0.000000 3.089431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.230000 0.000000 3 H 3.338481 0.978230 0.000000 4 H 4.180417 0.963559 1.508189 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 497.7286851 2.4350541 2.4231990 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.9323435557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.9312130358 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004305 0.000000 -0.009184 Rot= 1.000000 0.000000 0.000295 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778724406 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069591 -0.000000000 0.004501763 2 8 0.002123545 -0.000000000 -0.009144419 3 1 -0.002051415 0.000000000 0.004745784 4 1 -0.000002539 0.000000000 -0.000103128 ------------------------------------------------------------------- Cartesian Forces: Max 0.009144419 RMS 0.003355865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005081619 RMS 0.002591143 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 0.09523 R2 -0.05252 0.09683 R3 0.16896 -0.08008 0.50254 R4 -0.03835 0.02389 0.01787 0.56197 A1 0.00349 -0.00382 0.02574 -0.00251 0.16031 A2 -0.11329 0.10329 -0.26784 0.01962 -0.01160 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33030 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06614 0.15908 0.56178 0.71973 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.64292540D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00984119 RMS(Int)= 0.00004998 Iteration 2 RMS(Cart)= 0.00004823 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001165 Iteration 1 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.99354 -0.00460 0.00000 0.00000 0.00000 7.99354 R2 6.30881 0.00009 0.00000 0.01807 0.01810 6.32691 R3 1.84859 -0.00508 0.00000 -0.01092 -0.01089 1.83769 R4 1.82086 0.00002 0.00000 0.00002 0.00002 1.82088 A1 1.77878 -0.00018 0.00000 0.00020 0.00020 1.77898 A2 2.66060 0.00006 0.00000 -0.01157 -0.01155 2.64905 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.016522 0.001800 NO RMS Displacement 0.009832 0.001200 NO Predicted change in Energy=-2.815519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008301 0.000000 -0.966503 2 8 0 -0.070997 0.000000 3.263032 3 1 0 0.306297 -0.000000 2.366741 4 1 0 -1.017181 -0.000000 3.080811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.230000 0.000000 3 H 3.348057 0.972465 0.000000 4 H 4.171162 0.963570 1.503825 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 496.4401379 2.4352315 2.4233440 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.9560319193 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.9549030712 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005477 -0.000000 -0.000168 Rot= 1.000000 -0.000000 -0.000304 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778752752 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068539 -0.000000000 0.004452681 2 8 0.000049095 -0.000000000 -0.004439318 3 1 0.000019573 0.000000000 -0.000013835 4 1 -0.000000129 0.000000000 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004452681 RMS 0.001815250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110488 RMS 0.001406313 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= -2.83D-05 DEPred=-2.82D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2223D-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 0.09546 R2 -0.05257 0.09672 R3 0.17015 -0.08078 0.50716 R4 -0.03832 0.02386 0.01794 0.56197 A1 0.00354 -0.00385 0.02595 -0.00251 0.16031 A2 -0.11420 0.10406 -0.27061 0.01961 -0.01173 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33141 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06523 0.15907 0.56181 0.72642 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00126. Iteration 1 RMS(Cart)= 0.00007270 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 7.99354 -0.00311 0.00000 0.00000 0.00000 7.99354 R2 6.32691 -0.00133 0.00002 0.00006 0.00009 6.32700 R3 1.83769 -0.00123 -0.00001 -0.00000 -0.00001 1.83768 R4 1.82088 -0.00000 0.00000 0.00000 0.00000 1.82088 A1 1.77898 0.00000 0.00000 0.00000 0.00000 1.77898 A2 2.64905 -0.00094 -0.00001 -0.00009 -0.00010 2.64895 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 0.000011 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-8.543385D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.23 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3481 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9725 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9278 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.7796 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00767731 RMS(Int)= 0.00548841 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00548840 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00548840 Iteration 1 RMS(Cart)= 0.00230895 RMS(Int)= 0.00165429 Iteration 2 RMS(Cart)= 0.00069559 RMS(Int)= 0.00182020 Iteration 3 RMS(Cart)= 0.00020969 RMS(Int)= 0.00192692 Iteration 4 RMS(Cart)= 0.00006322 RMS(Int)= 0.00196320 Iteration 5 RMS(Cart)= 0.00001906 RMS(Int)= 0.00197449 Iteration 6 RMS(Cart)= 0.00000575 RMS(Int)= 0.00197792 Iteration 7 RMS(Cart)= 0.00000173 RMS(Int)= 0.00197896 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00197927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.005138 0.000000 -0.976501 2 8 0 -0.070700 0.000000 3.266992 3 1 0 0.303575 -0.000000 2.363368 4 1 0 -1.017918 -0.000000 3.090223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.244000 0.000000 3 H 3.354106 0.978069 0.000000 4 H 4.190939 0.963571 1.508198 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 496.9779418 2.4189811 2.4072641 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.8589184310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.8577971897 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004309 -0.000000 -0.009198 Rot= 1.000000 -0.000000 0.000293 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778607420 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000069123 -0.000000000 0.004457858 2 8 0.002133737 -0.000000000 -0.009081261 3 1 -0.002062732 0.000000000 0.004726289 4 1 -0.000001883 0.000000000 -0.000102886 ------------------------------------------------------------------- Cartesian Forces: Max 0.009081261 RMS 0.003335450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005061501 RMS 0.002576308 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 0.09546 R2 -0.05257 0.09672 R3 0.17015 -0.08078 0.50716 R4 -0.03832 0.02386 0.01794 0.56197 A1 0.00354 -0.00385 0.02595 -0.00251 0.16031 A2 -0.11420 0.10406 -0.27061 0.01961 -0.01173 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33141 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06538 0.15908 0.56180 0.72602 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.60648446D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00989176 RMS(Int)= 0.00005059 Iteration 2 RMS(Cart)= 0.00004882 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Iteration 1 RMS(Cart)= 0.00000513 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.02000 -0.00456 0.00000 0.00000 0.00000 8.02000 R2 6.33834 0.00010 0.00000 0.01814 0.01816 6.35650 R3 1.84828 -0.00506 0.00000 -0.01087 -0.01085 1.83743 R4 1.82089 0.00002 0.00000 0.00002 0.00002 1.82091 A1 1.77898 -0.00018 0.00000 0.00020 0.00020 1.77918 A2 2.65674 0.00007 0.00000 -0.01164 -0.01162 2.64512 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003231 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.016592 0.001800 NO RMS Displacement 0.009883 0.001200 NO Predicted change in Energy=-2.797300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008884 -0.000000 -0.976572 2 8 0 -0.072054 -0.000000 3.266958 3 1 0 0.308386 0.000000 2.372148 4 1 0 -1.017630 0.000000 3.081548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.244000 0.000000 3 H 3.363716 0.972327 0.000000 4 H 4.181615 0.963582 1.503851 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 495.6959110 2.4191579 2.4074089 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.8825668173 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.8814472508 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005492 -0.000000 -0.000154 Rot= 1.000000 -0.000000 -0.000302 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778635583 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068149 0.000000000 0.004409394 2 8 0.000048571 0.000000000 -0.004396097 3 1 0.000019741 -0.000000000 -0.000013758 4 1 -0.000000163 -0.000000000 0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409394 RMS 0.001797591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082531 RMS 0.001393171 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= -2.82D-05 DEPred=-2.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.0454D-01 7.2409D-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 0.09569 R2 -0.05262 0.09660 R3 0.17136 -0.08149 0.51184 R4 -0.03829 0.02382 0.01801 0.56196 A1 0.00359 -0.00388 0.02616 -0.00251 0.16032 A2 -0.11512 0.10483 -0.27339 0.01960 -0.01186 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33254 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06447 0.15907 0.56183 0.73279 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.00007432 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 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 8.02000 -0.00308 0.00000 0.00000 0.00000 8.02000 R2 6.35650 -0.00132 0.00002 0.00006 0.00009 6.35659 R3 1.83743 -0.00121 -0.00001 -0.00000 -0.00001 1.83742 R4 1.82091 -0.00000 0.00000 0.00000 0.00000 1.82091 A1 1.77918 0.00000 0.00000 0.00000 0.00000 1.77918 A2 2.64512 -0.00094 -0.00002 -0.00009 -0.00011 2.64502 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 0.000011 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-8.302232D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.244 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3637 -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) 101.9396 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.5543 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00770017 RMS(Int)= 0.00548382 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00548381 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00548381 Iteration 1 RMS(Cart)= 0.00231196 RMS(Int)= 0.00165016 Iteration 2 RMS(Cart)= 0.00069533 RMS(Int)= 0.00181550 Iteration 3 RMS(Cart)= 0.00020926 RMS(Int)= 0.00192168 Iteration 4 RMS(Cart)= 0.00006299 RMS(Int)= 0.00195770 Iteration 5 RMS(Cart)= 0.00001896 RMS(Int)= 0.00196889 Iteration 6 RMS(Cart)= 0.00000571 RMS(Int)= 0.00197229 Iteration 7 RMS(Cart)= 0.00000172 RMS(Int)= 0.00197331 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00197362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.005717 -0.000000 -0.986579 2 8 0 -0.071740 -0.000000 3.270909 3 1 0 0.305654 0.000000 2.368757 4 1 0 -1.018378 0.000000 3.090995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.258000 0.000000 3 H 3.369752 0.977909 0.000000 4 H 4.201440 0.963583 1.508208 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 496.2267711 2.4030667 2.3914855 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.7859966212 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.7848845604 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004312 0.000000 -0.009212 Rot= 1.000000 0.000000 0.000291 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778491586 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068722 0.000000000 0.004413624 2 8 0.002143457 0.000000000 -0.009017179 3 1 -0.002073517 -0.000000000 0.004706185 4 1 -0.000001218 -0.000000000 -0.000102630 ------------------------------------------------------------------- Cartesian Forces: Max 0.009017179 RMS 0.003314701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005040781 RMS 0.002561221 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 0.09569 R2 -0.05262 0.09660 R3 0.17136 -0.08149 0.51184 R4 -0.03829 0.02382 0.01801 0.56196 A1 0.00359 -0.00388 0.02616 -0.00251 0.16032 A2 -0.11512 0.10483 -0.27339 0.01960 -0.01186 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33254 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06461 0.15907 0.56182 0.73238 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.56993679D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00994389 RMS(Int)= 0.00005123 Iteration 2 RMS(Cart)= 0.00004943 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.04645 -0.00452 0.00000 0.00000 0.00000 8.04645 R2 6.36791 0.00011 0.00000 0.01820 0.01823 6.38613 R3 1.84798 -0.00504 0.00000 -0.01083 -0.01081 1.83717 R4 1.82091 0.00002 0.00000 0.00002 0.00002 1.82093 A1 1.77919 -0.00018 0.00000 0.00020 0.00020 1.77939 A2 2.65285 0.00007 0.00000 -0.01171 -0.01169 2.64116 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.001666 0.000300 NO Maximum Displacement 0.016664 0.001800 NO RMS Displacement 0.009935 0.001200 NO Predicted change in Energy=-2.779027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.009476 0.000000 -0.986641 2 8 0 -0.073119 0.000000 3.270884 3 1 0 0.310485 -0.000000 2.377575 4 1 0 -1.018072 -0.000000 3.082264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.258000 0.000000 3 H 3.379397 0.972189 0.000000 4 H 4.192046 0.963594 1.503878 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 494.9512402 2.4032428 2.3916302 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.8096042685 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.8084938840 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005509 0.000000 -0.000139 Rot= 1.000000 0.000000 -0.000300 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778519567 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067838 -0.000000000 0.004365715 2 8 0.000047615 -0.000000000 -0.004352103 3 1 0.000020414 0.000000000 -0.000014070 4 1 -0.000000191 0.000000000 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.004365715 RMS 0.001779694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054228 RMS 0.001379878 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= -2.80D-05 DEPred=-2.78D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2604D-02 Trust test= 1.01D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09594 R2 -0.05268 0.09648 R3 0.17260 -0.08222 0.51666 R4 -0.03826 0.02379 0.01808 0.56196 A1 0.00364 -0.00391 0.02637 -0.00250 0.16033 A2 -0.11606 0.10561 -0.27625 0.01959 -0.01199 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33369 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06369 0.15906 0.56184 0.73931 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00007730 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 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 8.04645 -0.00305 0.00000 0.00000 0.00000 8.04645 R2 6.38613 -0.00130 0.00003 0.00007 0.00009 6.38623 R3 1.83717 -0.00119 -0.00002 -0.00000 -0.00002 1.83716 R4 1.82093 -0.00000 0.00000 0.00000 0.00000 1.82093 A1 1.77939 0.00000 0.00000 0.00000 0.00000 1.77939 A2 2.64116 -0.00094 -0.00002 -0.00009 -0.00011 2.64105 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 0.000011 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-7.708989D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.258 -DE/DX = -0.0031 ! ! R2 R(1,3) 3.3794 -DE/DX = -0.0013 ! ! 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) 101.9513 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.3275 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00772310 RMS(Int)= 0.00547918 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00547917 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00547917 Iteration 1 RMS(Cart)= 0.00231492 RMS(Int)= 0.00164598 Iteration 2 RMS(Cart)= 0.00069505 RMS(Int)= 0.00181076 Iteration 3 RMS(Cart)= 0.00020883 RMS(Int)= 0.00191637 Iteration 4 RMS(Cart)= 0.00006275 RMS(Int)= 0.00195215 Iteration 5 RMS(Cart)= 0.00001886 RMS(Int)= 0.00196323 Iteration 6 RMS(Cart)= 0.00000567 RMS(Int)= 0.00196659 Iteration 7 RMS(Cart)= 0.00000170 RMS(Int)= 0.00196761 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00196791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.006306 0.000000 -0.996656 2 8 0 -0.072788 0.000000 3.274826 3 1 0 0.307744 -0.000000 2.374166 4 1 0 -1.018831 -0.000000 3.091746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.272000 0.000000 3 H 3.385420 0.977749 0.000000 4 H 4.211916 0.963595 1.508218 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 495.4746428 2.3873088 2.3758614 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.7135741348 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.7124711551 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004314 -0.000000 -0.009225 Rot= 1.000000 -0.000000 0.000289 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778376920 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068399 -0.000000000 0.004369014 2 8 0.002152655 -0.000000000 -0.008952043 3 1 -0.002083713 0.000000000 0.004685385 4 1 -0.000000543 0.000000000 -0.000102356 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952043 RMS 0.003293569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005019367 RMS 0.002545841 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 0.09594 R2 -0.05268 0.09648 R3 0.17260 -0.08222 0.51666 R4 -0.03826 0.02379 0.01808 0.56196 A1 0.00364 -0.00391 0.02637 -0.00250 0.16033 A2 -0.11606 0.10561 -0.27625 0.01959 -0.01199 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33369 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06384 0.15907 0.56183 0.73891 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.53315291D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00999884 RMS(Int)= 0.00005191 Iteration 2 RMS(Cart)= 0.00005007 RMS(Int)= 0.00001205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001205 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.07291 -0.00449 0.00000 0.00000 0.00000 8.07291 R2 6.39752 0.00012 0.00000 0.01827 0.01829 6.41581 R3 1.84768 -0.00502 0.00000 -0.01079 -0.01077 1.83691 R4 1.82093 0.00002 0.00000 0.00002 0.00002 1.82095 A1 1.77939 -0.00018 0.00000 0.00020 0.00020 1.77959 A2 2.64894 0.00008 0.00000 -0.01178 -0.01177 2.63717 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.016741 0.001800 NO RMS Displacement 0.009989 0.001200 NO Predicted change in Energy=-2.760632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.010079 0.000000 -0.996708 2 8 0 -0.074192 0.000000 3.274811 3 1 0 0.312595 -0.000000 2.383025 4 1 0 -1.018506 -0.000000 3.082955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.272000 0.000000 3 H 3.395101 0.972053 0.000000 4 H 4.202449 0.963606 1.503905 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 494.2053215 2.3874843 2.3760059 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.7371401364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.7360388332 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005528 0.000000 -0.000125 Rot= 1.000000 0.000000 -0.000299 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778404715 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067610 -0.000000000 0.004321627 2 8 0.000046211 -0.000000000 -0.004307297 3 1 0.000021611 0.000000000 -0.000014793 4 1 -0.000000212 0.000000000 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321627 RMS 0.001761549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025564 RMS 0.001366428 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= -2.78D-05 DEPred=-2.76D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2813D-02 Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09620 R2 -0.05275 0.09637 R3 0.17390 -0.08299 0.52166 R4 -0.03823 0.02376 0.01816 0.56196 A1 0.00370 -0.00394 0.02659 -0.00250 0.16034 A2 -0.11703 0.10642 -0.27921 0.01958 -0.01213 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33490 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06291 0.15906 0.56186 0.74609 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00148. Iteration 1 RMS(Cart)= 0.00008168 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.07291 -0.00303 0.00000 0.00000 0.00000 8.07291 R2 6.41581 -0.00129 0.00003 0.00007 0.00010 6.41591 R3 1.83691 -0.00118 -0.00002 -0.00000 -0.00002 1.83690 R4 1.82095 -0.00000 0.00000 0.00000 0.00000 1.82095 A1 1.77959 0.00000 0.00000 0.00000 0.00000 1.77959 A2 2.63717 -0.00093 -0.00002 -0.00010 -0.00012 2.63706 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 0.000138 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-6.726239D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.272 -DE/DX = -0.003 ! ! R2 R(1,3) 3.3951 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9721 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.963 -DE/DX = 0.0 ! ! A2 A(1,3,2) 151.0989 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00774612 RMS(Int)= 0.00547447 Iteration 2 RMS(Cart)= 0.00001970 RMS(Int)= 0.00547446 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00547446 Iteration 1 RMS(Cart)= 0.00231783 RMS(Int)= 0.00164175 Iteration 2 RMS(Cart)= 0.00069474 RMS(Int)= 0.00180595 Iteration 3 RMS(Cart)= 0.00020838 RMS(Int)= 0.00191101 Iteration 4 RMS(Cart)= 0.00006251 RMS(Int)= 0.00194653 Iteration 5 RMS(Cart)= 0.00001875 RMS(Int)= 0.00195752 Iteration 6 RMS(Cart)= 0.00000563 RMS(Int)= 0.00196084 Iteration 7 RMS(Cart)= 0.00000169 RMS(Int)= 0.00196184 Iteration 8 RMS(Cart)= 0.00000051 RMS(Int)= 0.00196214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.006906 0.000000 -1.006732 2 8 0 -0.073845 0.000000 3.278745 3 1 0 0.309846 -0.000000 2.379599 4 1 0 -1.019276 -0.000000 3.092469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.286000 0.000000 3 H 3.401112 0.977591 0.000000 4 H 4.222362 0.963607 1.508228 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 494.7207369 2.3717056 2.3603898 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.6416469796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.6405529805 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 0.000000 -0.009238 Rot= 1.000000 0.000000 0.000287 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778263433 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000068151 -0.000000000 0.004324026 2 8 0.002161319 -0.000000000 -0.008885789 3 1 -0.002093311 0.000000000 0.004663825 4 1 0.000000143 0.000000000 -0.000102062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008885789 RMS 0.003272028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004997209 RMS 0.002530150 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 0.09620 R2 -0.05275 0.09637 R3 0.17390 -0.08299 0.52166 R4 -0.03823 0.02376 0.01816 0.56196 A1 0.00370 -0.00394 0.02659 -0.00250 0.16034 A2 -0.11703 0.10642 -0.27921 0.01958 -0.01213 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33490 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06305 0.15906 0.56185 0.74569 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.49595458D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01005771 RMS(Int)= 0.00005263 Iteration 2 RMS(Cart)= 0.00005075 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.09937 -0.00445 0.00000 0.00000 0.00000 8.09937 R2 6.42717 0.00012 0.00000 0.01834 0.01837 6.44554 R3 1.84738 -0.00500 0.00000 -0.01075 -0.01072 1.83666 R4 1.82095 0.00002 0.00000 0.00002 0.00002 1.82097 A1 1.77959 -0.00018 0.00000 0.00020 0.00020 1.77979 A2 2.64499 0.00008 0.00000 -0.01187 -0.01185 2.63314 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.016822 0.001800 NO RMS Displacement 0.010048 0.001200 NO Predicted change in Energy=-2.742025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.010693 0.000000 -1.006774 2 8 0 -0.075276 0.000000 3.278739 3 1 0 0.314720 -0.000000 2.388501 4 1 0 -1.018932 -0.000000 3.083616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.286000 0.000000 3 H 3.410833 0.971917 0.000000 4 H 4.212817 0.963618 1.503932 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 493.4571114 2.3718807 2.3605344 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.6651701115 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.6640777878 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005549 0.000000 -0.000109 Rot= 1.000000 0.000000 -0.000297 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778291042 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067454 -0.000000000 0.004277162 2 8 0.000044384 -0.000000000 -0.004261735 3 1 0.000023298 0.000000000 -0.000015906 4 1 -0.000000227 0.000000000 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004277162 RMS 0.001743173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996567 RMS 0.001352834 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= -2.76D-05 DEPred=-2.74D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.3043D-02 Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09649 R2 -0.05283 0.09626 R3 0.17528 -0.08380 0.52693 R4 -0.03820 0.02372 0.01824 0.56196 A1 0.00376 -0.00397 0.02682 -0.00249 0.16035 A2 -0.11805 0.10727 -0.28233 0.01956 -0.01227 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33616 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06210 0.15905 0.56187 0.75322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00155. Iteration 1 RMS(Cart)= 0.00008736 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.09937 -0.00300 0.00000 0.00000 0.00000 8.09937 R2 6.44554 -0.00127 0.00003 0.00008 0.00010 6.44564 R3 1.83666 -0.00116 -0.00002 -0.00000 -0.00002 1.83664 R4 1.82097 0.00000 0.00000 0.00000 0.00000 1.82097 A1 1.77979 0.00000 0.00000 0.00000 0.00000 1.77980 A2 2.63314 -0.00093 -0.00002 -0.00011 -0.00012 2.63302 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.331434D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.286 -DE/DX = -0.003 ! ! R2 R(1,3) 3.4108 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9719 -DE/DX = -0.0012 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9746 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.8681 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00776927 RMS(Int)= 0.00546969 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00546968 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00546968 Iteration 1 RMS(Cart)= 0.00232071 RMS(Int)= 0.00163747 Iteration 2 RMS(Cart)= 0.00069439 RMS(Int)= 0.00180109 Iteration 3 RMS(Cart)= 0.00020791 RMS(Int)= 0.00190558 Iteration 4 RMS(Cart)= 0.00006227 RMS(Int)= 0.00194084 Iteration 5 RMS(Cart)= 0.00001865 RMS(Int)= 0.00195173 Iteration 6 RMS(Cart)= 0.00000559 RMS(Int)= 0.00195501 Iteration 7 RMS(Cart)= 0.00000167 RMS(Int)= 0.00195600 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00195630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.007519 0.000000 -1.016805 2 8 0 -0.074913 0.000000 3.282667 3 1 0 0.311965 -0.000000 2.385059 4 1 0 -1.019714 -0.000000 3.093162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.300000 0.000000 3 H 3.416833 0.977433 0.000000 4 H 4.232773 0.963619 1.508237 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 493.9640233 2.3562553 2.3450691 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.5702110154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5691258951 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 -0.000000 -0.009250 Rot= 1.000000 -0.000000 0.000285 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778151138 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067968 -0.000000000 0.004278711 2 8 0.002169481 -0.000000000 -0.008818426 3 1 -0.002102354 0.000000000 0.004641461 4 1 0.000000842 0.000000000 -0.000101746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008818426 RMS 0.003250086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004974314 RMS 0.002514153 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 0.09649 R2 -0.05283 0.09626 R3 0.17528 -0.08380 0.52693 R4 -0.03820 0.02372 0.01824 0.56196 A1 0.00376 -0.00397 0.02682 -0.00249 0.16035 A2 -0.11805 0.10727 -0.28233 0.01956 -0.01227 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33616 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06225 0.15906 0.56186 0.75282 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.45813357D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01012134 RMS(Int)= 0.00005341 Iteration 2 RMS(Cart)= 0.00005149 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001239 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00441 0.00000 0.00000 0.00000 8.12582 R2 6.45688 0.00013 0.00000 0.01842 0.01845 6.47533 R3 1.84708 -0.00497 0.00000 -0.01070 -0.01068 1.83640 R4 1.82098 0.00002 0.00000 0.00002 0.00002 1.82100 A1 1.77980 -0.00018 0.00000 0.00020 0.00020 1.77999 A2 2.64100 0.00008 0.00000 -0.01195 -0.01194 2.62907 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003231 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.016910 0.001800 NO RMS Displacement 0.010111 0.001200 NO Predicted change in Energy=-2.723098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.011323 0.000000 -1.016836 2 8 0 -0.076372 0.000000 3.282671 3 1 0 0.316864 -0.000000 2.394007 4 1 0 -1.019350 -0.000000 3.084241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.300000 0.000000 3 H 3.426596 0.971782 0.000000 4 H 4.223145 0.963630 1.503959 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 492.7054366 2.3564302 2.3452139 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.5936895948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5926061474 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005573 0.000000 -0.000092 Rot= 1.000000 0.000000 -0.000296 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778178557 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067352 -0.000000000 0.004232406 2 8 0.000042211 -0.000000000 -0.004215566 3 1 0.000025382 0.000000000 -0.000017343 4 1 -0.000000240 0.000000000 0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232406 RMS 0.001724614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967305 RMS 0.001339125 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= -2.74D-05 DEPred=-2.72D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3296D-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 0.09681 R2 -0.05294 0.09617 R3 0.17676 -0.08469 0.53250 R4 -0.03816 0.02368 0.01832 0.56196 A1 0.00382 -0.00400 0.02706 -0.00249 0.16036 A2 -0.11913 0.10818 -0.28563 0.01955 -0.01242 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33751 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06128 0.15905 0.56188 0.76077 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00161. Iteration 1 RMS(Cart)= 0.00009405 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00297 0.00000 0.00000 0.00000 8.12582 R2 6.47533 -0.00126 0.00003 0.00008 0.00011 6.47544 R3 1.83640 -0.00114 -0.00002 -0.00000 -0.00002 1.83638 R4 1.82100 0.00000 0.00000 0.00000 0.00000 1.82100 A1 1.77999 0.00000 0.00000 0.00000 0.00000 1.78000 A2 2.62907 -0.00093 -0.00002 -0.00011 -0.00013 2.62894 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.539917D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.3 -DE/DX = -0.003 ! ! R2 R(1,3) 3.4266 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9718 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9861 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.6345 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00779257 RMS(Int)= 0.00546483 Iteration 2 RMS(Cart)= 0.00001988 RMS(Int)= 0.00546482 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00546482 Iteration 1 RMS(Cart)= 0.00232354 RMS(Int)= 0.00163312 Iteration 2 RMS(Cart)= 0.00069401 RMS(Int)= 0.00179615 Iteration 3 RMS(Cart)= 0.00020743 RMS(Int)= 0.00190007 Iteration 4 RMS(Cart)= 0.00006201 RMS(Int)= 0.00193507 Iteration 5 RMS(Cart)= 0.00001854 RMS(Int)= 0.00194585 Iteration 6 RMS(Cart)= 0.00000554 RMS(Int)= 0.00194911 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00195008 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00195037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008147 0.000000 -1.026875 2 8 0 -0.075993 0.000000 3.286591 3 1 0 0.314104 -0.000000 2.390549 4 1 0 -1.020145 -0.000000 3.093818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.314000 0.000000 3 H 3.432584 0.977275 0.000000 4 H 4.243142 0.963631 1.508247 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 493.2033709 2.3409561 2.3298974 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.4992618250 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.4981854808 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 0.000000 -0.009262 Rot= 1.000000 0.000000 0.000283 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778040044 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067829 -0.000000000 0.004233169 2 8 0.002177216 -0.000000000 -0.008750049 3 1 -0.002110939 0.000000000 0.004618287 4 1 0.000001552 0.000000000 -0.000101408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008750049 RMS 0.003227781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004950750 RMS 0.002497880 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 0.09681 R2 -0.05294 0.09617 R3 0.17676 -0.08469 0.53250 R4 -0.03816 0.02368 0.01832 0.56196 A1 0.00382 -0.00400 0.02706 -0.00249 0.16036 A2 -0.11913 0.10818 -0.28563 0.01955 -0.01242 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33751 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06142 0.15905 0.56187 0.76038 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.41947424D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01019014 RMS(Int)= 0.00005425 Iteration 2 RMS(Cart)= 0.00005228 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.15228 -0.00437 0.00000 0.00000 0.00000 8.15228 R2 6.48664 0.00014 0.00000 0.01851 0.01854 6.50518 R3 1.84678 -0.00495 0.00000 -0.01066 -0.01063 1.83615 R4 1.82100 0.00002 0.00000 0.00002 0.00002 1.82102 A1 1.78000 -0.00018 0.00000 0.00020 0.00020 1.78019 A2 2.63697 0.00009 0.00000 -0.01205 -0.01203 2.62493 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003230 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.017004 0.001800 NO RMS Displacement 0.010180 0.001200 NO Predicted change in Energy=-2.703743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.011971 0.000000 -1.026895 2 8 0 -0.077482 0.000000 3.286607 3 1 0 0.319032 -0.000000 2.399547 4 1 0 -1.019761 -0.000000 3.084824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.314000 0.000000 3 H 3.442393 0.971648 0.000000 4 H 4.233424 0.963642 1.503985 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 491.9491225 2.3411310 2.3300426 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.5226936100 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.5216189348 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005601 -0.000000 -0.000074 Rot= 1.000000 -0.000000 -0.000294 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.778067267 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067277 -0.000000000 0.004187488 2 8 0.000039809 -0.000000000 -0.004169026 3 1 0.000027722 0.000000000 -0.000018995 4 1 -0.000000254 0.000000000 0.000000533 ------------------------------------------------------------------- Cartesian Forces: Max 0.004187488 RMS 0.001705947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002937889 RMS 0.001325351 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= -2.72D-05 DEPred=-2.70D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3573D-02 Trust test= 1.01D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09717 R2 -0.05307 0.09609 R3 0.17835 -0.08565 0.53842 R4 -0.03812 0.02365 0.01841 0.56196 A1 0.00388 -0.00403 0.02731 -0.00249 0.16037 A2 -0.12029 0.10914 -0.28914 0.01954 -0.01258 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33894 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.06042 0.15904 0.56189 0.76881 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00010139 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 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 8.15228 -0.00294 0.00000 0.00000 0.00000 8.15228 R2 6.50518 -0.00124 0.00003 0.00009 0.00012 6.50530 R3 1.83615 -0.00112 -0.00002 -0.00000 -0.00002 1.83613 R4 1.82102 0.00000 0.00000 0.00000 0.00000 1.82102 A1 1.78019 0.00000 0.00000 0.00000 0.00000 1.78020 A2 2.62493 -0.00093 -0.00002 -0.00012 -0.00014 2.62479 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 0.000172 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-1.416988D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.314 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4424 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9716 -DE/DX = -0.0011 ! ! R4 R(2,4) 0.9636 -DE/DX = 0.0 ! ! A1 A(3,2,4) 101.9976 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.3977 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00781607 RMS(Int)= 0.00545988 Iteration 2 RMS(Cart)= 0.00001996 RMS(Int)= 0.00545987 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00545987 Iteration 1 RMS(Cart)= 0.00232634 RMS(Int)= 0.00162870 Iteration 2 RMS(Cart)= 0.00069359 RMS(Int)= 0.00179113 Iteration 3 RMS(Cart)= 0.00020693 RMS(Int)= 0.00189447 Iteration 4 RMS(Cart)= 0.00006175 RMS(Int)= 0.00192920 Iteration 5 RMS(Cart)= 0.00001843 RMS(Int)= 0.00193989 Iteration 6 RMS(Cart)= 0.00000550 RMS(Int)= 0.00194310 Iteration 7 RMS(Cart)= 0.00000164 RMS(Int)= 0.00194407 Iteration 8 RMS(Cart)= 0.00000049 RMS(Int)= 0.00194435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.008794 0.000000 -1.036942 2 8 0 -0.077087 0.000000 3.290519 3 1 0 0.316267 -0.000000 2.396073 4 1 0 -1.020569 -0.000000 3.094432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.328000 0.000000 3 H 3.448371 0.977118 0.000000 4 H 4.253462 0.963643 1.508255 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 492.4376733 2.3258064 2.3148731 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.4287946414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.4277269695 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 -0.000000 -0.009274 Rot= 1.000000 -0.000000 0.000281 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777930153 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067706 -0.000000000 0.004187544 2 8 0.002184635 -0.000000000 -0.008680827 3 1 -0.002119202 0.000000000 0.004594332 4 1 0.000002272 0.000000000 -0.000101048 ------------------------------------------------------------------- Cartesian Forces: Max 0.008680827 RMS 0.003205186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004926637 RMS 0.002481389 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 0.09717 R2 -0.05307 0.09609 R3 0.17835 -0.08565 0.53842 R4 -0.03812 0.02365 0.01841 0.56196 A1 0.00388 -0.00403 0.02731 -0.00249 0.16037 A2 -0.12029 0.10914 -0.28914 0.01954 -0.01258 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33894 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.06056 0.15905 0.56188 0.76842 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.37978131D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01026404 RMS(Int)= 0.00005516 Iteration 2 RMS(Cart)= 0.00005314 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001280 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.17873 -0.00433 0.00000 0.00000 -0.00000 8.17873 R2 6.51648 0.00014 0.00000 0.01860 0.01863 6.53510 R3 1.84649 -0.00493 0.00000 -0.01061 -0.01059 1.83590 R4 1.82102 0.00002 0.00000 0.00002 0.00002 1.82104 A1 1.78020 -0.00018 0.00000 0.00019 0.00019 1.78039 A2 2.63287 0.00009 0.00000 -0.01215 -0.01213 2.62074 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.001651 0.000300 NO Maximum Displacement 0.017142 0.001800 NO RMS Displacement 0.010253 0.001200 NO Predicted change in Energy=-2.683862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.012638 0.000000 -1.036950 2 8 0 -0.078608 0.000000 3.290547 3 1 0 0.321227 -0.000000 2.405125 4 1 0 -1.020164 0.000000 3.085360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.328000 0.000000 3 H 3.458228 0.971515 0.000000 4 H 4.243648 0.963654 1.504012 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 491.1871303 2.3259815 2.3150189 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.4521768088 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.4511108009 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005631 -0.000000 -0.000055 Rot= 1.000000 -0.000000 -0.000293 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777957177 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067196 -0.000000000 0.004142573 2 8 0.000037326 -0.000000000 -0.004122412 3 1 0.000030140 0.000000000 -0.000020727 4 1 -0.000000271 0.000000000 0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142573 RMS 0.001687267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002908454 RMS 0.001311572 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= -2.70D-05 DEPred=-2.68D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 5.0454D-01 7.3874D-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 0.09756 R2 -0.05323 0.09602 R3 0.18005 -0.08670 0.54472 R4 -0.03809 0.02361 0.01851 0.56196 A1 0.00395 -0.00407 0.02758 -0.00248 0.16038 A2 -0.12151 0.11016 -0.29287 0.01952 -0.01275 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.34047 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05954 0.15904 0.56190 0.77736 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00010892 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 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 8.17873 -0.00291 -0.00000 0.00000 0.00000 8.17873 R2 6.53510 -0.00123 0.00003 0.00010 0.00013 6.53523 R3 1.83590 -0.00110 -0.00002 -0.00000 -0.00002 1.83588 R4 1.82104 0.00000 0.00000 0.00000 0.00000 1.82104 A1 1.78039 0.00000 0.00000 0.00000 0.00000 1.78039 A2 2.62074 -0.00093 -0.00002 -0.00013 -0.00015 2.62058 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-9.045568D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.328 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4582 -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) 102.0089 -DE/DX = 0.0 ! ! A2 A(1,3,2) 150.1571 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00783978 RMS(Int)= 0.00545484 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.00545483 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00545483 Iteration 1 RMS(Cart)= 0.00232909 RMS(Int)= 0.00162421 Iteration 2 RMS(Cart)= 0.00069314 RMS(Int)= 0.00178602 Iteration 3 RMS(Cart)= 0.00020642 RMS(Int)= 0.00188877 Iteration 4 RMS(Cart)= 0.00006149 RMS(Int)= 0.00192323 Iteration 5 RMS(Cart)= 0.00001832 RMS(Int)= 0.00193382 Iteration 6 RMS(Cart)= 0.00000546 RMS(Int)= 0.00193700 Iteration 7 RMS(Cart)= 0.00000163 RMS(Int)= 0.00193795 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00193823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.009460 0.000000 -1.047004 2 8 0 -0.078196 0.000000 3.294452 3 1 0 0.318458 -0.000000 2.401636 4 1 0 -1.020985 0.000000 3.094998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.342000 0.000000 3 H 3.464195 0.976962 0.000000 4 H 4.263727 0.963656 1.508263 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 491.6659747 2.3108044 2.2999946 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.3588043083 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.3577452043 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 0.000000 -0.009285 Rot= 1.000000 0.000000 0.000279 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777821466 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067566 -0.000000000 0.004142005 2 8 0.002191875 -0.000000000 -0.008610994 3 1 -0.002127309 0.000000000 0.004569657 4 1 0.000002999 0.000000000 -0.000100669 ------------------------------------------------------------------- Cartesian Forces: Max 0.008610994 RMS 0.003182395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004902140 RMS 0.002464754 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 0.09756 R2 -0.05323 0.09602 R3 0.18005 -0.08670 0.54472 R4 -0.03809 0.02361 0.01851 0.56196 A1 0.00395 -0.00407 0.02758 -0.00248 0.16038 A2 -0.12151 0.11016 -0.29287 0.01952 -0.01275 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.34047 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05968 0.15904 0.56189 0.77696 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.33890486D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01034252 RMS(Int)= 0.00005613 Iteration 2 RMS(Cart)= 0.00005405 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.20519 -0.00429 0.00000 0.00000 -0.00000 8.20519 R2 6.54638 0.00015 0.00000 0.01870 0.01873 6.56511 R3 1.84619 -0.00490 0.00000 -0.01057 -0.01054 1.83565 R4 1.82105 0.00002 0.00000 0.00002 0.00002 1.82107 A1 1.78039 -0.00018 0.00000 0.00019 0.00019 1.78059 A2 2.62871 0.00010 0.00000 -0.01226 -0.01224 2.61647 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003226 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.017297 0.001800 NO RMS Displacement 0.010331 0.001200 NO Predicted change in Energy=-2.663381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.013327 0.000000 -1.046999 2 8 0 -0.079750 0.000000 3.294493 3 1 0 0.323453 -0.000000 2.410743 4 1 0 -1.020558 -0.000000 3.085845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.342000 0.000000 3 H 3.474104 0.971384 0.000000 4 H 4.253812 0.963667 1.504038 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 490.4186757 2.3109798 2.3001410 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.3821335015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.3810760551 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005665 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000291 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777848283 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067075 -0.000000000 0.004097843 2 8 0.000034924 -0.000000000 -0.004076052 3 1 0.000032446 0.000000000 -0.000022389 4 1 -0.000000295 0.000000000 0.000000598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097843 RMS 0.001668677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002879150 RMS 0.001297853 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= -2.68D-05 DEPred=-2.66D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4198D-02 Trust test= 1.01D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09799 R2 -0.05341 0.09597 R3 0.18186 -0.08782 0.55139 R4 -0.03805 0.02357 0.01860 0.56196 A1 0.00402 -0.00411 0.02786 -0.00248 0.16040 A2 -0.12280 0.11124 -0.29682 0.01951 -0.01293 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34209 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05863 0.15903 0.56191 0.78640 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00181. Iteration 1 RMS(Cart)= 0.00011613 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 8.20519 -0.00288 -0.00000 0.00000 0.00000 8.20519 R2 6.56511 -0.00121 0.00003 0.00010 0.00014 6.56524 R3 1.83565 -0.00108 -0.00002 -0.00000 -0.00002 1.83563 R4 1.82107 0.00000 0.00000 0.00000 0.00000 1.82107 A1 1.78059 0.00000 0.00000 0.00000 0.00000 1.78059 A2 2.61647 -0.00093 -0.00002 -0.00014 -0.00016 2.61631 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 0.000017 0.000300 YES Maximum Displacement 0.000198 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.229976D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.342 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.4741 -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) 102.0201 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.9126 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00786373 RMS(Int)= 0.00544969 Iteration 2 RMS(Cart)= 0.00002013 RMS(Int)= 0.00544968 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00544968 Iteration 1 RMS(Cart)= 0.00233181 RMS(Int)= 0.00161962 Iteration 2 RMS(Cart)= 0.00069265 RMS(Int)= 0.00178082 Iteration 3 RMS(Cart)= 0.00020589 RMS(Int)= 0.00188296 Iteration 4 RMS(Cart)= 0.00006121 RMS(Int)= 0.00191716 Iteration 5 RMS(Cart)= 0.00001820 RMS(Int)= 0.00192764 Iteration 6 RMS(Cart)= 0.00000541 RMS(Int)= 0.00193078 Iteration 7 RMS(Cart)= 0.00000161 RMS(Int)= 0.00193172 Iteration 8 RMS(Cart)= 0.00000048 RMS(Int)= 0.00193199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.010147 0.000000 -1.057060 2 8 0 -0.079322 0.000000 3.298390 3 1 0 0.320680 -0.000000 2.407238 4 1 0 -1.021393 0.000000 3.095514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.356000 0.000000 3 H 3.480059 0.976807 0.000000 4 H 4.273932 0.963668 1.508271 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 490.8875815 2.2959484 2.2852599 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.2892853197 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2882346781 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004315 -0.000000 -0.009297 Rot= 1.000000 -0.000000 0.000277 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777713973 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067378 -0.000000000 0.004096734 2 8 0.002199079 -0.000000000 -0.008540817 3 1 -0.002135434 0.000000000 0.004544354 4 1 0.000003733 0.000000000 -0.000100271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008540817 RMS 0.003159517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004877448 RMS 0.002448062 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 0.09799 R2 -0.05341 0.09597 R3 0.18186 -0.08782 0.55139 R4 -0.03805 0.02357 0.01860 0.56196 A1 0.00402 -0.00411 0.02786 -0.00248 0.16040 A2 -0.12280 0.11124 -0.29682 0.01951 -0.01293 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34209 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05877 0.15903 0.56190 0.78600 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.29676164D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01042465 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00005500 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001329 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23165 -0.00425 0.00000 0.00000 -0.00000 8.23165 R2 6.57636 0.00016 0.00000 0.01880 0.01883 6.59519 R3 1.84590 -0.00488 0.00000 -0.01052 -0.01049 1.83541 R4 1.82107 0.00002 0.00000 0.00002 0.00002 1.82109 A1 1.78059 -0.00018 0.00000 0.00019 0.00019 1.78078 A2 2.62448 0.00010 0.00000 -0.01238 -0.01236 2.61212 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003224 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.017458 0.001800 NO RMS Displacement 0.010413 0.001200 NO Predicted change in Energy=-2.642260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.014038 -0.000000 -1.057042 2 8 0 -0.080911 -0.000000 3.298444 3 1 0 0.325711 0.000000 2.416404 4 1 0 -1.020944 0.000000 3.086276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.356000 0.000000 3 H 3.490023 0.971255 0.000000 4 H 4.263912 0.963679 1.504064 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 489.6433243 2.2961242 2.2854071 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.3125577777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.3115087860 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005701 -0.000000 -0.000014 Rot= 1.000000 -0.000000 -0.000290 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777740578 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066883 0.000000000 0.004053475 2 8 0.000032756 0.000000000 -0.004030268 3 1 0.000034457 -0.000000000 -0.000023832 4 1 -0.000000329 -0.000000000 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053475 RMS 0.001650278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002850126 RMS 0.001284260 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= -2.66D-05 DEPred=-2.64D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 5.0454D-01 7.4540D-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 0.09845 R2 -0.05361 0.09593 R3 0.18378 -0.08901 0.55840 R4 -0.03800 0.02352 0.01871 0.56196 A1 0.00410 -0.00415 0.02815 -0.00247 0.16041 A2 -0.12415 0.11237 -0.30094 0.01949 -0.01311 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.34378 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05771 0.15903 0.56192 0.79589 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00012258 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 8.23165 -0.00285 -0.00000 0.00000 0.00000 8.23165 R2 6.59519 -0.00120 0.00004 0.00011 0.00015 6.59533 R3 1.83541 -0.00107 -0.00002 -0.00000 -0.00002 1.83539 R4 1.82109 0.00000 0.00000 0.00000 0.00000 1.82109 A1 1.78078 0.00000 0.00000 0.00000 0.00000 1.78078 A2 2.61212 -0.00092 -0.00002 -0.00015 -0.00017 2.61195 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.331828D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.356 -DE/DX = -0.0029 ! ! R2 R(1,3) 3.49 -DE/DX = -0.0012 ! ! 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) 102.0311 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.6637 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00788792 RMS(Int)= 0.00544443 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00544442 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00544442 Iteration 1 RMS(Cart)= 0.00233448 RMS(Int)= 0.00161495 Iteration 2 RMS(Cart)= 0.00069211 RMS(Int)= 0.00177551 Iteration 3 RMS(Cart)= 0.00020533 RMS(Int)= 0.00187705 Iteration 4 RMS(Cart)= 0.00006093 RMS(Int)= 0.00191097 Iteration 5 RMS(Cart)= 0.00001808 RMS(Int)= 0.00192134 Iteration 6 RMS(Cart)= 0.00000537 RMS(Int)= 0.00192444 Iteration 7 RMS(Cart)= 0.00000159 RMS(Int)= 0.00192537 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00192564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.010857 -0.000000 -1.067111 2 8 0 -0.080465 -0.000000 3.302334 3 1 0 0.322933 0.000000 2.412883 4 1 0 -1.021793 0.000000 3.095976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.370000 0.000000 3 H 3.495966 0.976654 0.000000 4 H 4.284074 0.963681 1.508278 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 490.1021428 2.2812366 2.2706675 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.2202319044 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2191896192 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004316 0.000000 -0.009309 Rot= 1.000000 0.000000 0.000275 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777607663 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000067114 0.000000000 0.004051902 2 8 0.002206382 0.000000000 -0.008470574 3 1 -0.002143738 -0.000000000 0.004518531 4 1 0.000004470 -0.000000000 -0.000099859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008470574 RMS 0.003136663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004852755 RMS 0.002431400 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 0.09845 R2 -0.05361 0.09593 R3 0.18378 -0.08901 0.55840 R4 -0.03800 0.02352 0.01871 0.56196 A1 0.00410 -0.00415 0.02815 -0.00247 0.16041 A2 -0.12415 0.11237 -0.30094 0.01949 -0.01311 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.34378 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05785 0.15903 0.56191 0.79550 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.25334264D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01050914 RMS(Int)= 0.00005822 Iteration 2 RMS(Cart)= 0.00005599 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001355 Iteration 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.25810 -0.00421 0.00000 0.00000 -0.00000 8.25810 R2 6.60642 0.00016 0.00000 0.01891 0.01894 6.62535 R3 1.84561 -0.00485 0.00000 -0.01047 -0.01044 1.83517 R4 1.82109 0.00002 0.00000 0.00002 0.00002 1.82111 A1 1.78078 -0.00018 0.00000 0.00019 0.00019 1.78097 A2 2.62018 0.00010 0.00000 -0.01249 -0.01247 2.60770 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.017623 0.001800 NO RMS Displacement 0.010497 0.001200 NO Predicted change in Energy=-2.620498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.014773 0.000000 -1.067080 2 8 0 -0.082090 0.000000 3.302401 3 1 0 0.328002 -0.000000 2.422110 4 1 0 -1.021321 -0.000000 3.086651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.370000 0.000000 3 H 3.505986 0.971128 0.000000 4 H 4.273946 0.963692 1.504090 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 488.8610428 2.2814128 2.2708154 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.2434436291 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.2424029850 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005739 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000289 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777634050 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066599 -0.000000000 0.004009625 2 8 0.000030953 -0.000000000 -0.003985335 3 1 0.000036020 0.000000000 -0.000024933 4 1 -0.000000374 0.000000000 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004009625 RMS 0.001632159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821507 RMS 0.001270848 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= -2.64D-05 DEPred=-2.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4894D-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 0.09893 R2 -0.05382 0.09590 R3 0.18577 -0.09027 0.56570 R4 -0.03796 0.02348 0.01882 0.56196 A1 0.00417 -0.00419 0.02845 -0.00247 0.16042 A2 -0.12554 0.11353 -0.30522 0.01947 -0.01330 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34553 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05677 0.15902 0.56192 0.80576 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00197. Iteration 1 RMS(Cart)= 0.00012789 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.25810 -0.00282 -0.00000 0.00000 0.00000 8.25810 R2 6.62535 -0.00118 0.00004 0.00012 0.00015 6.62551 R3 1.83517 -0.00105 -0.00002 -0.00000 -0.00002 1.83514 R4 1.82111 0.00000 0.00000 0.00000 0.00000 1.82112 A1 1.78097 0.00000 0.00000 0.00000 0.00000 1.78097 A2 2.60770 -0.00092 -0.00002 -0.00015 -0.00018 2.60752 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 0.000019 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-6.988239D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.37 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.506 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9711 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0419 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.4104 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00791237 RMS(Int)= 0.00543906 Iteration 2 RMS(Cart)= 0.00002029 RMS(Int)= 0.00543904 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00543904 Iteration 1 RMS(Cart)= 0.00233711 RMS(Int)= 0.00161019 Iteration 2 RMS(Cart)= 0.00069153 RMS(Int)= 0.00177010 Iteration 3 RMS(Cart)= 0.00020476 RMS(Int)= 0.00187102 Iteration 4 RMS(Cart)= 0.00006064 RMS(Int)= 0.00190466 Iteration 5 RMS(Cart)= 0.00001796 RMS(Int)= 0.00191492 Iteration 6 RMS(Cart)= 0.00000532 RMS(Int)= 0.00191799 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00191890 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.00191917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.011590 0.000000 -1.077157 2 8 0 -0.081627 0.000000 3.306284 3 1 0 0.325219 -0.000000 2.418571 4 1 0 -1.022184 -0.000000 3.096384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.384000 0.000000 3 H 3.511916 0.976502 0.000000 4 H 4.294152 0.963694 1.508285 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 489.3096947 2.2666671 2.2562154 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.1516381557 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.1506041201 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004317 -0.000000 -0.009321 Rot= 1.000000 -0.000000 0.000273 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777502518 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066754 -0.000000000 0.004007649 2 8 0.002213897 -0.000000000 -0.008400515 3 1 -0.002152352 0.000000000 0.004492300 4 1 0.000005210 0.000000000 -0.000099435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008400515 RMS 0.003113934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828235 RMS 0.002414848 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 0.09893 R2 -0.05382 0.09590 R3 0.18577 -0.09027 0.56570 R4 -0.03796 0.02348 0.01882 0.56196 A1 0.00417 -0.00419 0.02845 -0.00247 0.16042 A2 -0.12554 0.11353 -0.30522 0.01947 -0.01330 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34553 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05691 0.15902 0.56192 0.80537 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.20871881D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01059458 RMS(Int)= 0.00005930 Iteration 2 RMS(Cart)= 0.00005699 RMS(Int)= 0.00001382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001382 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.28456 -0.00418 0.00000 0.00000 -0.00000 8.28456 R2 6.63656 0.00017 0.00000 0.01902 0.01904 6.65560 R3 1.84532 -0.00483 0.00000 -0.01042 -0.01039 1.83493 R4 1.82112 0.00002 0.00000 0.00002 0.00002 1.82114 A1 1.78097 -0.00018 0.00000 0.00018 0.00018 1.78115 A2 2.61580 0.00011 0.00000 -0.01261 -0.01259 2.60321 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003219 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.017789 0.001800 NO RMS Displacement 0.010582 0.001200 NO Predicted change in Energy=-2.598132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.015531 -0.000000 -1.077112 2 8 0 -0.083289 -0.000000 3.306364 3 1 0 0.330326 0.000000 2.427859 4 1 0 -1.021688 0.000000 3.086970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.384000 0.000000 3 H 3.521994 0.971003 0.000000 4 H 4.283915 0.963705 1.504117 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 488.0722061 2.2668437 2.2563641 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.1747851153 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.1737527107 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005777 -0.000000 0.000028 Rot= 1.000000 -0.000000 -0.000288 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777528680 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066207 0.000000000 0.003966409 2 8 0.000029604 0.000000000 -0.003941456 3 1 0.000037031 -0.000000000 -0.000025603 4 1 -0.000000429 -0.000000000 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966409 RMS 0.001614382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002793389 RMS 0.001257659 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= -2.62D-05 DEPred=-2.60D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5254D-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 0.09942 R2 -0.05404 0.09587 R3 0.18783 -0.09155 0.57324 R4 -0.03792 0.02343 0.01893 0.56195 A1 0.00425 -0.00424 0.02876 -0.00246 0.16043 A2 -0.12695 0.11472 -0.30961 0.01945 -0.01350 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34733 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05583 0.15902 0.56193 0.81591 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00207. Iteration 1 RMS(Cart)= 0.00013182 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.28456 -0.00279 -0.00000 0.00000 0.00000 8.28456 R2 6.65560 -0.00117 0.00004 0.00012 0.00016 6.65576 R3 1.83493 -0.00103 -0.00002 -0.00000 -0.00002 1.83491 R4 1.82114 0.00000 0.00000 0.00000 0.00000 1.82114 A1 1.78115 0.00000 0.00000 0.00000 0.00000 1.78116 A2 2.60321 -0.00092 -0.00003 -0.00016 -0.00018 2.60302 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 0.000020 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-8.039580D-10 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) 3.522 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.971 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0526 -DE/DX = 0.0 ! ! A2 A(1,3,2) 149.1527 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00793705 RMS(Int)= 0.00543357 Iteration 2 RMS(Cart)= 0.00002037 RMS(Int)= 0.00543356 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00543356 Iteration 1 RMS(Cart)= 0.00233969 RMS(Int)= 0.00160534 Iteration 2 RMS(Cart)= 0.00069090 RMS(Int)= 0.00176459 Iteration 3 RMS(Cart)= 0.00020416 RMS(Int)= 0.00186488 Iteration 4 RMS(Cart)= 0.00006034 RMS(Int)= 0.00189823 Iteration 5 RMS(Cart)= 0.00001784 RMS(Int)= 0.00190839 Iteration 6 RMS(Cart)= 0.00000527 RMS(Int)= 0.00191142 Iteration 7 RMS(Cart)= 0.00000156 RMS(Int)= 0.00191232 Iteration 8 RMS(Cart)= 0.00000046 RMS(Int)= 0.00191258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.012346 -0.000000 -1.087197 2 8 0 -0.082807 -0.000000 3.310239 3 1 0 0.327537 0.000000 2.424303 4 1 0 -1.022566 0.000000 3.096737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.398000 0.000000 3 H 3.527910 0.976352 0.000000 4 H 4.304166 0.963707 1.508292 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 488.5106570 2.2522379 2.2419018 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.0834981818 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.0824722884 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004320 -0.000000 -0.009334 Rot= 1.000000 -0.000000 0.000271 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777398517 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000066288 0.000000000 0.003964077 2 8 0.002221694 0.000000000 -0.008330840 3 1 -0.002161357 -0.000000000 0.004465765 4 1 0.000005951 -0.000000000 -0.000099002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330840 RMS 0.003091406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004804023 RMS 0.002398466 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 0.09942 R2 -0.05404 0.09587 R3 0.18783 -0.09155 0.57324 R4 -0.03792 0.02343 0.01893 0.56195 A1 0.00425 -0.00424 0.02876 -0.00246 0.16043 A2 -0.12695 0.11472 -0.30961 0.01945 -0.01350 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34733 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05597 0.15902 0.56193 0.81552 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.16302691D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01067950 RMS(Int)= 0.00006039 Iteration 2 RMS(Cart)= 0.00005800 RMS(Int)= 0.00001409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001409 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.31102 -0.00414 0.00000 0.00000 -0.00000 8.31101 R2 6.66678 0.00017 0.00000 0.01912 0.01915 6.68594 R3 1.84504 -0.00480 0.00000 -0.01036 -0.01034 1.83470 R4 1.82114 0.00002 0.00000 0.00002 0.00002 1.82116 A1 1.78116 -0.00018 0.00000 0.00018 0.00018 1.78134 A2 2.61135 0.00011 0.00000 -0.01273 -0.01271 2.59864 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.017955 0.001800 NO RMS Displacement 0.010667 0.001200 NO Predicted change in Energy=-2.575234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.016311 -0.000000 -1.087139 2 8 0 -0.084505 -0.000000 3.310332 3 1 0 0.332680 0.000000 2.433652 4 1 0 -1.022045 0.000000 3.087236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.398000 0.000000 3 H 3.538045 0.970881 0.000000 4 H 4.293822 0.963718 1.504144 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 487.2775591 2.2524148 2.2420511 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.1065765086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.1055522350 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005815 -0.000000 0.000048 Rot= 1.000000 -0.000000 -0.000286 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777424449 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065705 0.000000000 0.003923894 2 8 0.000028749 0.000000000 -0.003898737 3 1 0.000037450 -0.000000000 -0.000025802 4 1 -0.000000494 -0.000000000 0.000000645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923894 RMS 0.001596984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002765824 RMS 0.001244716 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= -2.59D-05 DEPred=-2.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D-01 7.5615D-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 0.09992 R2 -0.05427 0.09584 R3 0.18992 -0.09286 0.58095 R4 -0.03787 0.02338 0.01905 0.56195 A1 0.00434 -0.00429 0.02908 -0.00245 0.16045 A2 -0.12837 0.11590 -0.31404 0.01943 -0.01370 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34915 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05490 0.15901 0.56194 0.82624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00013428 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.31101 -0.00277 -0.00000 0.00000 0.00000 8.31102 R2 6.68594 -0.00115 0.00004 0.00012 0.00016 6.68610 R3 1.83470 -0.00102 -0.00002 -0.00000 -0.00002 1.83468 R4 1.82116 0.00000 0.00000 0.00000 0.00000 1.82116 A1 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A2 2.59864 -0.00092 -0.00003 -0.00016 -0.00019 2.59845 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 0.000020 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-8.424472D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.398 -DE/DX = -0.0028 ! ! R2 R(1,3) 3.538 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9709 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0632 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.8908 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00796195 RMS(Int)= 0.00542798 Iteration 2 RMS(Cart)= 0.00002044 RMS(Int)= 0.00542796 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00542796 Iteration 1 RMS(Cart)= 0.00234221 RMS(Int)= 0.00160040 Iteration 2 RMS(Cart)= 0.00069023 RMS(Int)= 0.00175898 Iteration 3 RMS(Cart)= 0.00020355 RMS(Int)= 0.00185863 Iteration 4 RMS(Cart)= 0.00006004 RMS(Int)= 0.00189170 Iteration 5 RMS(Cart)= 0.00001771 RMS(Int)= 0.00190175 Iteration 6 RMS(Cart)= 0.00000522 RMS(Int)= 0.00190474 Iteration 7 RMS(Cart)= 0.00000154 RMS(Int)= 0.00190562 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00190588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.013123 -0.000000 -1.097232 2 8 0 -0.084004 -0.000000 3.314199 3 1 0 0.329884 0.000000 2.430076 4 1 0 -1.022939 0.000000 3.097039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.412000 0.000000 3 H 3.543947 0.976205 0.000000 4 H 4.314120 0.963720 1.508300 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 487.7057911 2.2379473 2.2277249 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.0158062650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.0147884058 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004324 0.000000 -0.009347 Rot= 1.000000 0.000000 0.000268 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777295637 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065716 0.000000000 0.003921233 2 8 0.002229796 0.000000000 -0.008261672 3 1 -0.002170774 -0.000000000 0.004439001 4 1 0.000006693 -0.000000000 -0.000098561 ------------------------------------------------------------------- Cartesian Forces: Max 0.008261672 RMS 0.003069125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004780193 RMS 0.002382289 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 0.09992 R2 -0.05427 0.09584 R3 0.18992 -0.09286 0.58095 R4 -0.03787 0.02338 0.01905 0.56195 A1 0.00434 -0.00429 0.02908 -0.00245 0.16045 A2 -0.12837 0.11590 -0.31404 0.01943 -0.01370 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.34915 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05503 0.15901 0.56193 0.82585 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.11645229D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01076259 RMS(Int)= 0.00006147 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001435 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.33747 -0.00410 0.00000 0.00000 -0.00000 8.33747 R2 6.69709 0.00018 0.00000 0.01923 0.01926 6.71635 R3 1.84476 -0.00478 0.00000 -0.01031 -0.01029 1.83447 R4 1.82117 0.00002 0.00000 0.00002 0.00002 1.82119 A1 1.78134 -0.00018 0.00000 0.00018 0.00018 1.78152 A2 2.60682 0.00012 0.00000 -0.01285 -0.01282 2.59400 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.018116 0.001800 NO RMS Displacement 0.010749 0.001200 NO Predicted change in Energy=-2.551900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.017112 -0.000000 -1.097161 2 8 0 -0.085739 -0.000000 3.314305 3 1 0 0.335061 0.000000 2.439487 4 1 0 -1.022391 0.000000 3.087452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.412000 0.000000 3 H 3.554139 0.970762 0.000000 4 H 4.303670 0.963732 1.504172 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 486.4781394 2.2381242 2.2278745 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 30.0388124299 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 30.0377961781 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005851 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000285 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777321336 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065101 0.000000000 0.003882093 2 8 0.000028369 0.000000000 -0.003857177 3 1 0.000037299 -0.000000000 -0.000025543 4 1 -0.000000567 -0.000000000 0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882093 RMS 0.001579967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738817 RMS 0.001232022 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= -2.57D-05 DEPred=-2.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D-01 7.5971D-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 0.10042 R2 -0.05449 0.09579 R3 0.19201 -0.09417 0.58875 R4 -0.03782 0.02333 0.01918 0.56195 A1 0.00442 -0.00433 0.02941 -0.00245 0.16046 A2 -0.12979 0.11707 -0.31849 0.01941 -0.01390 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35097 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05397 0.15901 0.56194 0.83664 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00229. Iteration 1 RMS(Cart)= 0.00013534 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 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 8.33747 -0.00274 -0.00000 0.00000 0.00000 8.33747 R2 6.71635 -0.00114 0.00004 0.00012 0.00017 6.71652 R3 1.83447 -0.00100 -0.00002 -0.00000 -0.00002 1.83445 R4 1.82119 0.00000 0.00000 0.00000 0.00000 1.82119 A1 1.78152 0.00000 0.00000 0.00000 0.00000 1.78152 A2 2.59400 -0.00091 -0.00003 -0.00016 -0.00019 2.59381 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 0.000020 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.164090D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.412 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5541 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9708 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.0736 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.6251 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00798704 RMS(Int)= 0.00542228 Iteration 2 RMS(Cart)= 0.00002052 RMS(Int)= 0.00542226 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00542226 Iteration 1 RMS(Cart)= 0.00234467 RMS(Int)= 0.00159537 Iteration 2 RMS(Cart)= 0.00068952 RMS(Int)= 0.00175328 Iteration 3 RMS(Cart)= 0.00020291 RMS(Int)= 0.00185228 Iteration 4 RMS(Cart)= 0.00005973 RMS(Int)= 0.00188506 Iteration 5 RMS(Cart)= 0.00001758 RMS(Int)= 0.00189500 Iteration 6 RMS(Cart)= 0.00000518 RMS(Int)= 0.00189795 Iteration 7 RMS(Cart)= 0.00000152 RMS(Int)= 0.00189882 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00189907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.013920 -0.000000 -1.107263 2 8 0 -0.085219 -0.000000 3.318163 3 1 0 0.332258 0.000000 2.435891 4 1 0 -1.023301 0.000000 3.097292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.426000 0.000000 3 H 3.560025 0.976059 0.000000 4 H 4.324017 0.963733 1.508308 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 486.8961196 2.2237931 2.2136826 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.9485569686 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9475470352 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004329 0.000000 -0.009360 Rot= 1.000000 0.000000 0.000266 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777193858 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000065048 0.000000000 0.003879110 2 8 0.002238181 0.000000000 -0.008193054 3 1 -0.002180568 -0.000000000 0.004412060 4 1 0.000007435 -0.000000000 -0.000098116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008193054 RMS 0.003047104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004756764 RMS 0.002366329 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 0.10042 R2 -0.05449 0.09579 R3 0.19201 -0.09417 0.58875 R4 -0.03782 0.02333 0.01918 0.56195 A1 0.00442 -0.00433 0.02941 -0.00245 0.16046 A2 -0.12979 0.11707 -0.31849 0.01941 -0.01390 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35097 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05411 0.15901 0.56194 0.83625 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.06922835D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01084284 RMS(Int)= 0.00006253 Iteration 2 RMS(Cart)= 0.00005998 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001460 Iteration 1 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.36393 -0.00406 0.00000 0.00000 -0.00000 8.36393 R2 6.72747 0.00018 0.00000 0.01934 0.01937 6.74684 R3 1.84448 -0.00476 0.00000 -0.01026 -0.01023 1.83425 R4 1.82119 0.00002 0.00000 0.00002 0.00002 1.82121 A1 1.78152 -0.00018 0.00000 0.00018 0.00018 1.78170 A2 2.60223 0.00012 0.00000 -0.01296 -0.01293 2.58930 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.018273 0.001800 NO RMS Displacement 0.010829 0.001200 NO Predicted change in Energy=-2.528248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.017932 -0.000000 -1.107181 2 8 0 -0.086990 -0.000000 3.318280 3 1 0 0.337466 0.000000 2.445360 4 1 0 -1.022726 0.000000 3.087622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.426000 0.000000 3 H 3.570274 0.970645 0.000000 4 H 4.313465 0.963745 1.504201 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 485.6751632 2.2239699 2.2138325 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.9714879416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9704796022 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005886 -0.000000 0.000086 Rot= 1.000000 -0.000000 -0.000283 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777219319 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000064415 0.000000000 0.003840966 2 8 0.000028392 0.000000000 -0.003816669 3 1 0.000036667 -0.000000000 -0.000024894 4 1 -0.000000644 -0.000000000 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840966 RMS 0.001563300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002712329 RMS 0.001219559 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= -2.55D-05 DEPred=-2.53D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6317D-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 0.10091 R2 -0.05470 0.09574 R3 0.19409 -0.09545 0.59657 R4 -0.03777 0.02328 0.01931 0.56195 A1 0.00451 -0.00438 0.02974 -0.00244 0.16047 A2 -0.13117 0.11822 -0.32289 0.01938 -0.01410 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35277 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05306 0.15900 0.56195 0.84701 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00240. Iteration 1 RMS(Cart)= 0.00013524 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 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 8.36393 -0.00271 -0.00000 0.00000 0.00000 8.36393 R2 6.74684 -0.00112 0.00005 0.00012 0.00017 6.74701 R3 1.83425 -0.00099 -0.00002 -0.00000 -0.00002 1.83423 R4 1.82121 0.00000 0.00000 0.00000 0.00000 1.82122 A1 1.78170 0.00000 0.00000 0.00000 0.00000 1.78170 A2 2.58930 -0.00091 -0.00003 -0.00016 -0.00019 2.58911 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 0.000020 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-7.398955D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.426 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5703 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9706 -DE/DX = -0.001 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.084 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.3559 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00801227 RMS(Int)= 0.00541648 Iteration 2 RMS(Cart)= 0.00002059 RMS(Int)= 0.00541647 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00541647 Iteration 1 RMS(Cart)= 0.00234707 RMS(Int)= 0.00159028 Iteration 2 RMS(Cart)= 0.00068875 RMS(Int)= 0.00174749 Iteration 3 RMS(Cart)= 0.00020226 RMS(Int)= 0.00184583 Iteration 4 RMS(Cart)= 0.00005941 RMS(Int)= 0.00187832 Iteration 5 RMS(Cart)= 0.00001745 RMS(Int)= 0.00188815 Iteration 6 RMS(Cart)= 0.00000513 RMS(Int)= 0.00189106 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00189192 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00189217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.014736 0.000000 -1.117291 2 8 0 -0.086450 -0.000000 3.322130 3 1 0 0.334656 -0.000000 2.441743 4 1 0 -1.023652 0.000000 3.097500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.440000 0.000000 3 H 3.576142 0.975915 0.000000 4 H 4.333863 0.963747 1.508316 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 486.0828164 2.2097734 2.1997731 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.8817453184 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.8807432017 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004334 0.000000 -0.009373 Rot= 1.000000 0.000000 0.000264 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777093159 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000064307 -0.000000000 0.003837650 2 8 0.002246765 -0.000000000 -0.008124926 3 1 -0.002190636 0.000000000 0.004384940 4 1 0.000008178 0.000000000 -0.000097664 ------------------------------------------------------------------- Cartesian Forces: Max 0.008124926 RMS 0.003025313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004733670 RMS 0.002350559 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 0.10091 R2 -0.05470 0.09574 R3 0.19409 -0.09545 0.59657 R4 -0.03777 0.02328 0.01931 0.56195 A1 0.00451 -0.00438 0.02974 -0.00244 0.16047 A2 -0.13117 0.11822 -0.32289 0.01938 -0.01410 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35277 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05320 0.15900 0.56194 0.84662 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.02156643D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01091960 RMS(Int)= 0.00006355 Iteration 2 RMS(Cart)= 0.00006093 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.39038 -0.00402 0.00000 0.00000 -0.00000 8.39038 R2 6.75793 0.00018 0.00000 0.01944 0.01947 6.77740 R3 1.84421 -0.00473 0.00000 -0.01020 -0.01018 1.83404 R4 1.82122 0.00001 0.00000 0.00002 0.00002 1.82124 A1 1.78170 -0.00018 0.00000 0.00018 0.00018 1.78188 A2 2.59758 0.00013 0.00000 -0.01306 -0.01304 2.58454 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.018422 0.001800 NO RMS Displacement 0.010906 0.001200 NO Predicted change in Energy=-2.504387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.018768 0.000000 -1.117198 2 8 0 -0.088256 0.000000 3.322258 3 1 0 0.339891 -0.000000 2.451271 4 1 0 -1.023049 -0.000000 3.087751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.440000 0.000000 3 H 3.586447 0.970530 0.000000 4 H 4.323213 0.963759 1.504231 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 484.8699072 2.2099498 2.1999230 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.9045986010 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.9035980638 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005918 0.000000 0.000102 Rot= 1.000000 0.000000 -0.000282 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777118381 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063673 -0.000000000 0.003800424 2 8 0.000028695 -0.000000000 -0.003777014 3 1 0.000035702 0.000000000 -0.000023969 4 1 -0.000000724 0.000000000 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003800424 RMS 0.001546927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002686278 RMS 0.001207295 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= -2.52D-05 DEPred=-2.50D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 5.0454D-01 7.6651D-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 0.10138 R2 -0.05489 0.09567 R3 0.19615 -0.09670 0.60438 R4 -0.03772 0.02322 0.01945 0.56195 A1 0.00459 -0.00443 0.03007 -0.00243 0.16049 A2 -0.13252 0.11933 -0.32723 0.01935 -0.01429 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35454 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05217 0.15900 0.56195 0.85729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00253. Iteration 1 RMS(Cart)= 0.00013436 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 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 8.39038 -0.00269 -0.00000 0.00000 0.00000 8.39038 R2 6.77740 -0.00111 0.00005 0.00012 0.00017 6.77757 R3 1.83404 -0.00097 -0.00003 -0.00000 -0.00003 1.83401 R4 1.82124 0.00000 0.00000 0.00000 0.00000 1.82124 A1 1.78188 0.00000 0.00000 0.00000 0.00000 1.78188 A2 2.58454 -0.00090 -0.00003 -0.00015 -0.00019 2.58436 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-6.333204D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.44 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.5864 -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) 102.0942 -DE/DX = 0.0 ! ! A2 A(1,3,2) 148.0835 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00803763 RMS(Int)= 0.00541059 Iteration 2 RMS(Cart)= 0.00002066 RMS(Int)= 0.00541058 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00541058 Iteration 1 RMS(Cart)= 0.00234940 RMS(Int)= 0.00158511 Iteration 2 RMS(Cart)= 0.00068795 RMS(Int)= 0.00174162 Iteration 3 RMS(Cart)= 0.00020158 RMS(Int)= 0.00183930 Iteration 4 RMS(Cart)= 0.00005908 RMS(Int)= 0.00187150 Iteration 5 RMS(Cart)= 0.00001732 RMS(Int)= 0.00188121 Iteration 6 RMS(Cart)= 0.00000508 RMS(Int)= 0.00188409 Iteration 7 RMS(Cart)= 0.00000149 RMS(Int)= 0.00188493 Iteration 8 RMS(Cart)= 0.00000044 RMS(Int)= 0.00188518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.015568 0.000000 -1.127316 2 8 0 -0.087695 0.000000 3.326100 3 1 0 0.337073 -0.000000 2.447632 4 1 0 -1.023992 0.000000 3.097667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.454000 0.000000 3 H 3.592298 0.975774 0.000000 4 H 4.343662 0.963760 1.508325 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 485.2670905 2.1958863 2.1859944 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.8153667946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.8143723853 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004340 -0.000000 -0.009386 Rot= 1.000000 -0.000000 0.000262 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776993525 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063519 -0.000000000 0.003796752 2 8 0.002255426 -0.000000000 -0.008057151 3 1 -0.002200830 0.000000000 0.004357604 4 1 0.000008923 0.000000000 -0.000097204 ------------------------------------------------------------------- Cartesian Forces: Max 0.008057151 RMS 0.003003691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004710791 RMS 0.002334929 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 0.10138 R2 -0.05489 0.09567 R3 0.19615 -0.09670 0.60438 R4 -0.03772 0.02322 0.01945 0.56195 A1 0.00459 -0.00443 0.03007 -0.00243 0.16049 A2 -0.13252 0.11933 -0.32723 0.01935 -0.01429 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35454 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05231 0.15900 0.56195 0.85690 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.97367907D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01099274 RMS(Int)= 0.00006454 Iteration 2 RMS(Cart)= 0.00006184 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.41684 -0.00399 0.00000 0.00000 -0.00000 8.41684 R2 6.78846 0.00019 0.00000 0.01955 0.01958 6.80804 R3 1.84394 -0.00471 0.00000 -0.01015 -0.01012 1.83382 R4 1.82124 0.00001 0.00000 0.00002 0.00002 1.82127 A1 1.78188 -0.00018 0.00000 0.00017 0.00017 1.78206 A2 2.59288 0.00013 0.00000 -0.01316 -0.01314 2.57974 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.018565 0.001800 NO RMS Displacement 0.010978 0.001200 NO Predicted change in Energy=-2.480422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.019620 -0.000000 -1.127214 2 8 0 -0.089536 -0.000000 3.326237 3 1 0 0.342332 0.000000 2.457215 4 1 0 -1.023359 0.000000 3.087843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.454000 0.000000 3 H 3.602657 0.970417 0.000000 4 H 4.332920 0.963772 1.504262 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 484.0635723 2.1960620 2.1861441 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.8381404680 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.8371476229 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005948 -0.000000 0.000118 Rot= 1.000000 -0.000000 -0.000280 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.777018507 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000062909 0.000000000 0.003760344 2 8 0.000029118 0.000000000 -0.003737942 3 1 0.000034592 -0.000000000 -0.000022917 4 1 -0.000000802 -0.000000000 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760344 RMS 0.001530766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660554 RMS 0.001195180 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= -2.50D-05 DEPred=-2.48D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.6973D-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 0.10183 R2 -0.05506 0.09558 R3 0.19816 -0.09791 0.61215 R4 -0.03766 0.02317 0.01960 0.56195 A1 0.00467 -0.00447 0.03041 -0.00243 0.16050 A2 -0.13383 0.12040 -0.33149 0.01932 -0.01448 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35628 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05131 0.15899 0.56195 0.86744 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00265. Iteration 1 RMS(Cart)= 0.00013319 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 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 8.41684 -0.00266 -0.00000 0.00000 0.00000 8.41684 R2 6.80804 -0.00109 0.00005 0.00012 0.00017 6.80821 R3 1.83382 -0.00096 -0.00003 -0.00000 -0.00003 1.83380 R4 1.82127 0.00000 0.00000 0.00000 0.00000 1.82127 A1 1.78206 0.00000 0.00000 0.00000 0.00000 1.78206 A2 2.57974 -0.00090 -0.00003 -0.00015 -0.00018 2.57956 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.203020D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.454 -DE/DX = -0.0027 ! ! R2 R(1,3) 3.6027 -DE/DX = -0.0011 ! ! 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) 102.1044 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.8084 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00806306 RMS(Int)= 0.00540462 Iteration 2 RMS(Cart)= 0.00002072 RMS(Int)= 0.00540460 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00540460 Iteration 1 RMS(Cart)= 0.00235166 RMS(Int)= 0.00157988 Iteration 2 RMS(Cart)= 0.00068710 RMS(Int)= 0.00173568 Iteration 3 RMS(Cart)= 0.00020089 RMS(Int)= 0.00183270 Iteration 4 RMS(Cart)= 0.00005875 RMS(Int)= 0.00186459 Iteration 5 RMS(Cart)= 0.00001718 RMS(Int)= 0.00187420 Iteration 6 RMS(Cart)= 0.00000503 RMS(Int)= 0.00187703 Iteration 7 RMS(Cart)= 0.00000147 RMS(Int)= 0.00187786 Iteration 8 RMS(Cart)= 0.00000043 RMS(Int)= 0.00187811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.016416 0.000000 -1.137340 2 8 0 -0.088954 0.000000 3.330071 3 1 0 0.339507 -0.000000 2.453554 4 1 0 -1.024320 0.000000 3.097797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.468000 0.000000 3 H 3.608490 0.975633 0.000000 4 H 4.353420 0.963774 1.508335 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 484.4500550 2.1821299 2.1723449 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.7494174146 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.7484306030 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004347 0.000000 -0.009399 Rot= 1.000000 0.000000 0.000260 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776894944 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000062720 -0.000000000 0.003756282 2 8 0.002264007 -0.000000000 -0.007989517 3 1 -0.002210958 0.000000000 0.004329970 4 1 0.000009670 0.000000000 -0.000096735 ------------------------------------------------------------------- Cartesian Forces: Max 0.007989517 RMS 0.002982143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004687948 RMS 0.002319365 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 0.10183 R2 -0.05506 0.09558 R3 0.19816 -0.09791 0.61215 R4 -0.03766 0.02317 0.01960 0.56195 A1 0.00467 -0.00447 0.03041 -0.00243 0.16050 A2 -0.13383 0.12040 -0.33149 0.01932 -0.01448 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35628 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05144 0.15900 0.56195 0.86706 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.92574045D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01106266 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00006272 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.44330 -0.00395 0.00000 0.00000 -0.00000 8.44330 R2 6.81906 0.00019 0.00000 0.01965 0.01968 6.83874 R3 1.84368 -0.00469 0.00000 -0.01010 -0.01007 1.83361 R4 1.82127 0.00001 0.00000 0.00002 0.00002 1.82129 A1 1.78206 -0.00018 0.00000 0.00017 0.00017 1.78224 A2 2.58813 0.00014 0.00000 -0.01326 -0.01323 2.57490 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.018701 0.001800 NO RMS Displacement 0.011048 0.001200 NO Predicted change in Energy=-2.456441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.020485 0.000000 -1.137229 2 8 0 -0.090829 0.000000 3.330217 3 1 0 0.344787 -0.000000 2.463193 4 1 0 -1.023656 -0.000000 3.087901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.468000 0.000000 3 H 3.618903 0.970306 0.000000 4 H 4.342589 0.963786 1.504293 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 483.2571563 2.1823047 2.1724941 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.7721101094 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.7711248456 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005976 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000278 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776919686 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000062159 -0.000000000 0.003720576 2 8 0.000029477 -0.000000000 -0.003699134 3 1 0.000033560 0.000000000 -0.000021915 4 1 -0.000000877 0.000000000 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720576 RMS 0.001514723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002635024 RMS 0.001183158 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= -2.47D-05 DEPred=-2.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7284D-02 Trust test= 1.01D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10227 R2 -0.05522 0.09548 R3 0.20014 -0.09908 0.61989 R4 -0.03761 0.02311 0.01975 0.56195 A1 0.00476 -0.00452 0.03074 -0.00242 0.16052 A2 -0.13510 0.12143 -0.33568 0.01929 -0.01467 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35798 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.05046 0.15899 0.56195 0.87748 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00277. Iteration 1 RMS(Cart)= 0.00013228 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 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 6.83874 -0.00108 0.00005 0.00012 0.00017 6.83891 R3 1.83361 -0.00095 -0.00003 -0.00000 -0.00003 1.83358 R4 1.82129 0.00000 0.00000 0.00000 0.00000 1.82129 A1 1.78224 0.00000 0.00000 0.00000 0.00000 1.78224 A2 2.57490 -0.00089 -0.00004 -0.00015 -0.00018 2.57472 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 0.000226 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-4.241223D-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) 3.6189 -DE/DX = -0.0011 ! ! 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) 102.1146 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.5309 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00808855 RMS(Int)= 0.00539857 Iteration 2 RMS(Cart)= 0.00002079 RMS(Int)= 0.00539855 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00539855 Iteration 1 RMS(Cart)= 0.00235383 RMS(Int)= 0.00157459 Iteration 2 RMS(Cart)= 0.00068620 RMS(Int)= 0.00172968 Iteration 3 RMS(Cart)= 0.00020019 RMS(Int)= 0.00182602 Iteration 4 RMS(Cart)= 0.00005841 RMS(Int)= 0.00185762 Iteration 5 RMS(Cart)= 0.00001705 RMS(Int)= 0.00186711 Iteration 6 RMS(Cart)= 0.00000497 RMS(Int)= 0.00186991 Iteration 7 RMS(Cart)= 0.00000145 RMS(Int)= 0.00187072 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00187096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.017277 0.000000 -1.147364 2 8 0 -0.090226 0.000000 3.334042 3 1 0 0.341955 -0.000000 2.459509 4 1 0 -1.024635 0.000000 3.097894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.482000 0.000000 3 H 3.624718 0.975494 0.000000 4 H 4.363139 0.963788 1.508345 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 483.6326085 2.1685023 2.1588226 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.6838937128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6829143891 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004353 -0.000000 -0.009412 Rot= 1.000000 -0.000000 0.000258 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776797409 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000061943 -0.000000000 0.003716090 2 8 0.002272328 -0.000000000 -0.007921758 3 1 -0.002220805 0.000000000 0.004301920 4 1 0.000010420 0.000000000 -0.000096252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007921758 RMS 0.002960557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004664919 RMS 0.002303774 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 0.10227 R2 -0.05522 0.09548 R3 0.20014 -0.09908 0.61989 R4 -0.03761 0.02311 0.01975 0.56195 A1 0.00476 -0.00452 0.03074 -0.00242 0.16052 A2 -0.13510 0.12143 -0.33568 0.01929 -0.01467 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35798 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.05059 0.15899 0.56195 0.87711 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.87786853D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01113027 RMS(Int)= 0.00006643 Iteration 2 RMS(Cart)= 0.00006358 RMS(Int)= 0.00001543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001543 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000457 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46975 -0.00391 0.00000 0.00000 -0.00000 8.46975 R2 6.84972 0.00019 0.00000 0.01975 0.01978 6.86950 R3 1.84342 -0.00466 0.00000 -0.01004 -0.01001 1.83340 R4 1.82129 0.00001 0.00000 0.00002 0.00002 1.82132 A1 1.78224 -0.00017 0.00000 0.00017 0.00017 1.78241 A2 2.58334 0.00014 0.00000 -0.01335 -0.01332 2.57002 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.018833 0.001800 NO RMS Displacement 0.011115 0.001200 NO Predicted change in Energy=-2.432500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.021362 -0.000000 -1.147244 2 8 0 -0.092134 -0.000000 3.334197 3 1 0 0.347254 0.000000 2.469201 4 1 0 -1.023940 0.000000 3.087928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.482000 0.000000 3 H 3.635183 0.970195 0.000000 4 H 4.352223 0.963800 1.504325 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 482.4513460 2.1686761 2.1589712 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.7065045095 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.7055267164 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006003 -0.000000 0.000144 Rot= 1.000000 -0.000000 -0.000277 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776821911 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000061460 0.000000000 0.003680968 2 8 0.000029575 0.000000000 -0.003660254 3 1 0.000032832 -0.000000000 -0.000021148 4 1 -0.000000948 -0.000000000 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003680968 RMS 0.001498698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609551 RMS 0.001171169 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= -2.45D-05 DEPred=-2.43D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7589D-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 0.10269 R2 -0.05537 0.09536 R3 0.20211 -0.10022 0.62763 R4 -0.03755 0.02305 0.01990 0.56195 A1 0.00484 -0.00456 0.03108 -0.00241 0.16053 A2 -0.13635 0.12243 -0.33981 0.01926 -0.01486 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35966 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04963 0.15898 0.56195 0.88747 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00289. Iteration 1 RMS(Cart)= 0.00013216 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46975 -0.00261 -0.00000 0.00000 0.00000 8.46975 R2 6.86950 -0.00106 0.00006 0.00012 0.00017 6.86967 R3 1.83340 -0.00093 -0.00003 -0.00000 -0.00003 1.83337 R4 1.82132 0.00000 0.00000 0.00000 0.00000 1.82132 A1 1.78241 0.00000 0.00000 0.00000 0.00000 1.78242 A2 2.57002 -0.00089 -0.00004 -0.00014 -0.00018 2.56983 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-3.649863D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.482 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6352 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9702 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1247 -DE/DX = 0.0 ! ! A2 A(1,3,2) 147.2511 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00811408 RMS(Int)= 0.00539244 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00539242 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00539242 Iteration 1 RMS(Cart)= 0.00235593 RMS(Int)= 0.00156925 Iteration 2 RMS(Cart)= 0.00068526 RMS(Int)= 0.00172362 Iteration 3 RMS(Cart)= 0.00019946 RMS(Int)= 0.00181928 Iteration 4 RMS(Cart)= 0.00005807 RMS(Int)= 0.00185058 Iteration 5 RMS(Cart)= 0.00001691 RMS(Int)= 0.00185996 Iteration 6 RMS(Cart)= 0.00000492 RMS(Int)= 0.00186271 Iteration 7 RMS(Cart)= 0.00000143 RMS(Int)= 0.00186352 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00186375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.018151 -0.000000 -1.157387 2 8 0 -0.091510 -0.000000 3.338014 3 1 0 0.344416 0.000000 2.465497 4 1 0 -1.024937 0.000000 3.097958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.496000 0.000000 3 H 3.640981 0.975356 0.000000 4 H 4.372823 0.963802 1.508356 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 482.8153377 2.1550019 2.1454260 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.6187926610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6178207152 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004358 0.000000 -0.009424 Rot= 1.000000 0.000000 0.000256 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776700921 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000061224 0.000000000 0.003676022 2 8 0.002280205 0.000000000 -0.007853582 3 1 -0.002230154 -0.000000000 0.004273311 4 1 0.000011172 -0.000000000 -0.000095751 ------------------------------------------------------------------- Cartesian Forces: Max 0.007853582 RMS 0.002938807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004641466 RMS 0.002288057 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 0.10269 R2 -0.05537 0.09536 R3 0.20211 -0.10022 0.62763 R4 -0.03755 0.02305 0.01990 0.56195 A1 0.00484 -0.00456 0.03108 -0.00241 0.16053 A2 -0.13635 0.12243 -0.33981 0.01926 -0.01486 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35966 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04975 0.15899 0.56195 0.88710 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.83010446D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01119688 RMS(Int)= 0.00006736 Iteration 2 RMS(Cart)= 0.00006444 RMS(Int)= 0.00001561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001561 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.49621 -0.00387 0.00000 0.00000 -0.00000 8.49621 R2 6.88046 0.00020 0.00000 0.01985 0.01988 6.90033 R3 1.84315 -0.00464 0.00000 -0.00999 -0.00996 1.83320 R4 1.82132 0.00001 0.00000 0.00002 0.00002 1.82134 A1 1.78242 -0.00017 0.00000 0.00017 0.00017 1.78259 A2 2.57851 0.00014 0.00000 -0.01344 -0.01341 2.56509 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.018962 0.001800 NO RMS Displacement 0.011182 0.001200 NO Predicted change in Energy=-2.408619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.022252 0.000000 -1.157260 2 8 0 -0.093451 0.000000 3.338176 3 1 0 0.349731 -0.000000 2.475242 4 1 0 -1.024210 -0.000000 3.087924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.496000 0.000000 3 H 3.651499 0.970085 0.000000 4 H 4.361824 0.963814 1.504358 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.6464444 2.1551745 2.1455739 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.6413209108 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.6403504777 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006028 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000275 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776725184 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060841 -0.000000000 0.003641377 2 8 0.000029236 -0.000000000 -0.003620995 3 1 0.000032618 0.000000000 -0.000020788 4 1 -0.000001013 0.000000000 0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641377 RMS 0.001482601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002584008 RMS 0.001159158 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= -2.43D-05 DEPred=-2.41D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.0454D-01 7.7894D-02 Trust test= 1.01D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10311 R2 -0.05551 0.09524 R3 0.20407 -0.10135 0.63544 R4 -0.03749 0.02300 0.02006 0.56194 A1 0.00493 -0.00461 0.03143 -0.00241 0.16055 A2 -0.13758 0.12341 -0.34395 0.01922 -0.01505 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.36134 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04880 0.15898 0.56196 0.89749 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00301. Iteration 1 RMS(Cart)= 0.00013333 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.49621 -0.00258 -0.00000 0.00000 0.00000 8.49621 R2 6.90033 -0.00105 0.00006 0.00012 0.00018 6.90051 R3 1.83320 -0.00092 -0.00003 -0.00000 -0.00003 1.83316 R4 1.82134 0.00000 0.00000 0.00000 0.00000 1.82135 A1 1.78259 0.00000 0.00000 0.00000 0.00000 1.78259 A2 2.56509 -0.00089 -0.00004 -0.00014 -0.00018 2.56491 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.589652D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.496 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6515 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9701 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1348 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.9691 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00813965 RMS(Int)= 0.00538624 Iteration 2 RMS(Cart)= 0.00002091 RMS(Int)= 0.00538622 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00538622 Iteration 1 RMS(Cart)= 0.00235794 RMS(Int)= 0.00156386 Iteration 2 RMS(Cart)= 0.00068428 RMS(Int)= 0.00171749 Iteration 3 RMS(Cart)= 0.00019872 RMS(Int)= 0.00181247 Iteration 4 RMS(Cart)= 0.00005772 RMS(Int)= 0.00184347 Iteration 5 RMS(Cart)= 0.00001677 RMS(Int)= 0.00185274 Iteration 6 RMS(Cart)= 0.00000487 RMS(Int)= 0.00185545 Iteration 7 RMS(Cart)= 0.00000141 RMS(Int)= 0.00185624 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00185647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.019038 0.000000 -1.167410 2 8 0 -0.092807 0.000000 3.341986 3 1 0 0.346889 -0.000000 2.471517 4 1 0 -1.025226 0.000000 3.097990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.510000 0.000000 3 H 3.657279 0.975217 0.000000 4 H 4.382471 0.963816 1.508366 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.9984556 2.1416270 2.1321534 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.5541115377 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.5531468599 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004363 -0.000000 -0.009436 Rot= 1.000000 -0.000000 0.000254 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776605483 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060589 -0.000000000 0.003635946 2 8 0.002287473 -0.000000000 -0.007784708 3 1 -0.002238810 0.000000000 0.004243990 4 1 0.000011926 0.000000000 -0.000095228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007784708 RMS 0.002916775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617358 RMS 0.002272116 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 0.10311 R2 -0.05551 0.09524 R3 0.20407 -0.10135 0.63544 R4 -0.03749 0.02300 0.02006 0.56194 A1 0.00493 -0.00461 0.03143 -0.00241 0.16055 A2 -0.13758 0.12341 -0.34395 0.01922 -0.01505 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.36134 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04893 0.15898 0.56195 0.89712 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.78240886D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01126413 RMS(Int)= 0.00006831 Iteration 2 RMS(Cart)= 0.00006531 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001579 Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00384 0.00000 0.00000 -0.00000 8.52266 R2 6.91126 0.00020 0.00000 0.01995 0.01998 6.93124 R3 1.84289 -0.00462 0.00000 -0.00993 -0.00991 1.83299 R4 1.82135 0.00001 0.00000 0.00002 0.00002 1.82137 A1 1.78259 -0.00017 0.00000 0.00017 0.00017 1.78277 A2 2.57363 0.00015 0.00000 -0.01353 -0.01350 2.56013 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.001601 0.000300 NO Maximum Displacement 0.019092 0.001800 NO RMS Displacement 0.011249 0.001200 NO Predicted change in Energy=-2.384775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.023155 -0.000000 -1.167276 2 8 0 -0.094782 -0.000000 3.342155 3 1 0 0.352220 0.000000 2.481317 4 1 0 -1.024466 0.000000 3.087887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.510000 0.000000 3 H 3.667852 0.969975 0.000000 4 H 4.371388 0.963828 1.504391 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 480.8423399 2.1417983 2.1323005 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.5765566361 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.5755934524 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006054 -0.000000 0.000166 Rot= 1.000000 -0.000000 -0.000273 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776629506 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060325 0.000000000 0.003601692 2 8 0.000028317 0.000000000 -0.003581115 3 1 0.000033081 -0.000000000 -0.000020969 4 1 -0.000001073 -0.000000000 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601692 RMS 0.001466360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002558297 RMS 0.001147082 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= -2.40D-05 DEPred=-2.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0454D-01 7.8207D-02 Trust test= 1.01D+00 RLast= 2.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10355 R2 -0.05565 0.09511 R3 0.20607 -0.10250 0.64342 R4 -0.03743 0.02294 0.02022 0.56194 A1 0.00501 -0.00465 0.03178 -0.00240 0.16056 A2 -0.13882 0.12440 -0.34814 0.01918 -0.01524 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36303 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04798 0.15898 0.56196 0.90769 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00311. Iteration 1 RMS(Cart)= 0.00013615 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00256 -0.00000 0.00000 0.00000 8.52266 R2 6.93124 -0.00104 0.00006 0.00012 0.00018 6.93142 R3 1.83299 -0.00090 -0.00003 -0.00000 -0.00003 1.83296 R4 1.82137 0.00000 0.00000 0.00000 0.00000 1.82137 A1 1.78277 0.00000 0.00000 0.00000 0.00000 1.78277 A2 2.56013 -0.00088 -0.00004 -0.00014 -0.00019 2.55995 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-4.184071D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.51 -DE/DX = -0.0026 ! ! R2 R(1,3) 3.6679 -DE/DX = -0.001 ! ! R3 R(2,3) 0.97 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1449 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.6847 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00816525 RMS(Int)= 0.00537995 Iteration 2 RMS(Cart)= 0.00002097 RMS(Int)= 0.00537994 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00537994 Iteration 1 RMS(Cart)= 0.00235987 RMS(Int)= 0.00155840 Iteration 2 RMS(Cart)= 0.00068325 RMS(Int)= 0.00171131 Iteration 3 RMS(Cart)= 0.00019796 RMS(Int)= 0.00180560 Iteration 4 RMS(Cart)= 0.00005737 RMS(Int)= 0.00183629 Iteration 5 RMS(Cart)= 0.00001663 RMS(Int)= 0.00184545 Iteration 6 RMS(Cart)= 0.00000482 RMS(Int)= 0.00184813 Iteration 7 RMS(Cart)= 0.00000140 RMS(Int)= 0.00184890 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00184913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.019939 -0.000000 -1.177434 2 8 0 -0.094117 -0.000000 3.345958 3 1 0 0.349375 0.000000 2.477571 4 1 0 -1.025502 0.000000 3.097987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.524000 0.000000 3 H 3.673616 0.975079 0.000000 4 H 4.392081 0.963830 1.508377 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 481.1817716 2.1283761 2.1190033 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.4898477239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.4888902044 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004367 0.000000 -0.009447 Rot= 1.000000 0.000000 0.000252 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776511101 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000060059 0.000000000 0.003595763 2 8 0.002293997 0.000000000 -0.007714899 3 1 -0.002246625 -0.000000000 0.004213813 4 1 0.000012687 -0.000000000 -0.000094678 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714899 RMS 0.002894360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592402 RMS 0.002255870 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 0.10355 R2 -0.05565 0.09511 R3 0.20607 -0.10250 0.64342 R4 -0.03743 0.02294 0.02022 0.56194 A1 0.00501 -0.00465 0.03178 -0.00240 0.16056 A2 -0.13882 0.12440 -0.34814 0.01918 -0.01524 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36303 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04811 0.15898 0.56195 0.90733 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.73466923D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01133377 RMS(Int)= 0.00006929 Iteration 2 RMS(Cart)= 0.00006621 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001598 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.54912 -0.00380 0.00000 0.00000 -0.00000 8.54912 R2 6.94213 0.00020 0.00000 0.02005 0.02009 6.96222 R3 1.84263 -0.00459 0.00000 -0.00988 -0.00985 1.83278 R4 1.82137 0.00001 0.00000 0.00002 0.00002 1.82140 A1 1.78277 -0.00017 0.00000 0.00017 0.00017 1.78294 A2 2.56871 0.00015 0.00000 -0.01362 -0.01359 2.55512 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003200 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.019226 0.001800 NO RMS Displacement 0.011318 0.001200 NO Predicted change in Energy=-2.360907D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.024073 0.000000 -1.177292 2 8 0 -0.096126 0.000000 3.346133 3 1 0 0.354724 -0.000000 2.487428 4 1 0 -1.024707 -0.000000 3.087813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.524000 0.000000 3 H 3.684246 0.969866 0.000000 4 H 4.380912 0.963842 1.504423 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 480.0385208 2.1285462 2.1191496 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.5122089236 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.5112528790 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006082 0.000000 0.000177 Rot= 1.000000 0.000000 -0.000271 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776534884 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059925 -0.000000000 0.003561844 2 8 0.000026732 -0.000000000 -0.003540464 3 1 0.000034323 0.000000000 -0.000021772 4 1 -0.000001129 0.000000000 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561844 RMS 0.001449930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532359 RMS 0.001134915 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= -2.38D-05 DEPred=-2.36D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8536D-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 0.10400 R2 -0.05581 0.09498 R3 0.20815 -0.10369 0.65168 R4 -0.03737 0.02287 0.02039 0.56194 A1 0.00510 -0.00470 0.03214 -0.00239 0.16058 A2 -0.14010 0.12541 -0.35245 0.01914 -0.01544 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.36478 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04716 0.15897 0.56196 0.91822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00321. Iteration 1 RMS(Cart)= 0.00014086 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 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 8.54912 -0.00253 -0.00000 0.00000 0.00000 8.54912 R2 6.96222 -0.00102 0.00006 0.00012 0.00019 6.96240 R3 1.83278 -0.00089 -0.00003 -0.00000 -0.00003 1.83275 R4 1.82140 0.00000 0.00000 0.00000 0.00000 1.82140 A1 1.78294 0.00000 0.00000 0.00000 0.00000 1.78294 A2 2.55512 -0.00088 -0.00004 -0.00015 -0.00019 2.55493 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 0.000242 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.527750D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.524 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.6842 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9699 -DE/DX = -0.0009 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.155 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.3977 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00819091 RMS(Int)= 0.00537359 Iteration 2 RMS(Cart)= 0.00002102 RMS(Int)= 0.00537357 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00537357 Iteration 1 RMS(Cart)= 0.00236171 RMS(Int)= 0.00155289 Iteration 2 RMS(Cart)= 0.00068218 RMS(Int)= 0.00170505 Iteration 3 RMS(Cart)= 0.00019719 RMS(Int)= 0.00179865 Iteration 4 RMS(Cart)= 0.00005701 RMS(Int)= 0.00182904 Iteration 5 RMS(Cart)= 0.00001648 RMS(Int)= 0.00183808 Iteration 6 RMS(Cart)= 0.00000477 RMS(Int)= 0.00184072 Iteration 7 RMS(Cart)= 0.00000138 RMS(Int)= 0.00184148 Iteration 8 RMS(Cart)= 0.00000040 RMS(Int)= 0.00184171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.020855 0.000000 -1.187457 2 8 0 -0.095441 0.000000 3.349930 3 1 0 0.351877 -0.000000 2.483664 4 1 0 -1.025763 -0.000000 3.097945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.538000 0.000000 3 H 3.689994 0.974941 0.000000 4 H 4.401648 0.963844 1.508387 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 480.3647295 2.1152478 2.1059743 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.4259986437 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.4250481730 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004370 -0.000000 -0.009458 Rot= 1.000000 -0.000000 0.000250 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776417785 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059642 -0.000000000 0.003555417 2 8 0.002299699 -0.000000000 -0.007643978 3 1 -0.002253505 0.000000000 0.004182658 4 1 0.000013449 0.000000000 -0.000094097 ------------------------------------------------------------------- Cartesian Forces: Max 0.007643978 RMS 0.002871491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004566457 RMS 0.002239262 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 0.10400 R2 -0.05581 0.09498 R3 0.20815 -0.10369 0.65168 R4 -0.03737 0.02287 0.02039 0.56194 A1 0.00510 -0.00470 0.03214 -0.00239 0.16058 A2 -0.14010 0.12541 -0.35245 0.01914 -0.01544 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.36478 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04729 0.15898 0.56195 0.91787 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68670829D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01140748 RMS(Int)= 0.00007033 Iteration 2 RMS(Cart)= 0.00006717 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001619 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000520 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 8.57558 -0.00376 0.00000 0.00000 -0.00000 8.57558 R2 6.97308 0.00020 0.00000 0.02017 0.02020 6.99328 R3 1.84237 -0.00457 0.00000 -0.00983 -0.00980 1.83257 R4 1.82140 0.00001 0.00000 0.00002 0.00002 1.82142 A1 1.78295 -0.00017 0.00000 0.00017 0.00017 1.78312 A2 2.56375 0.00015 0.00000 -0.01372 -0.01369 2.55006 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003196 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.019367 0.001800 NO RMS Displacement 0.011391 0.001200 NO Predicted change in Energy=-2.336925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.025008 0.000000 -1.187308 2 8 0 -0.097486 0.000000 3.350113 3 1 0 0.357244 -0.000000 2.493581 4 1 0 -1.024932 0.000000 3.087696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.538000 0.000000 3 H 3.700684 0.969756 0.000000 4 H 4.390388 0.963856 1.504455 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 479.2341313 2.1154168 2.1061200 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.4482747799 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.4473257644 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006111 -0.000000 0.000189 Rot= 1.000000 -0.000000 -0.000269 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776441327 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059642 -0.000000000 0.003521812 2 8 0.000024456 -0.000000000 -0.003499003 3 1 0.000036369 0.000000000 -0.000023220 4 1 -0.000001183 0.000000000 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521812 RMS 0.001433300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506177 RMS 0.001122650 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= -2.35D-05 DEPred=-2.34D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8888D-02 Trust test= 1.01D+00 RLast= 2.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10449 R2 -0.05598 0.09487 R3 0.21034 -0.10495 0.66034 R4 -0.03731 0.02281 0.02057 0.56194 A1 0.00519 -0.00475 0.03252 -0.00238 0.16059 A2 -0.14142 0.12646 -0.35696 0.01910 -0.01564 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.36661 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04633 0.15897 0.56195 0.92925 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00331. Iteration 1 RMS(Cart)= 0.00014749 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 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 8.57558 -0.00251 -0.00000 0.00000 0.00000 8.57558 R2 6.99328 -0.00101 0.00007 0.00013 0.00020 6.99348 R3 1.83257 -0.00087 -0.00003 -0.00000 -0.00003 1.83254 R4 1.82142 0.00000 0.00000 0.00000 0.00000 1.82143 A1 1.78312 0.00000 0.00000 0.00000 0.00000 1.78312 A2 2.55006 -0.00088 -0.00005 -0.00016 -0.00020 2.54986 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.689494D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.538 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7007 -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) 102.1651 -DE/DX = 0.0 ! ! A2 A(1,3,2) 146.1075 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00821666 RMS(Int)= 0.00536712 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00536711 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00536711 Iteration 1 RMS(Cart)= 0.00236347 RMS(Int)= 0.00154731 Iteration 2 RMS(Cart)= 0.00068105 RMS(Int)= 0.00169872 Iteration 3 RMS(Cart)= 0.00019639 RMS(Int)= 0.00179162 Iteration 4 RMS(Cart)= 0.00005664 RMS(Int)= 0.00182170 Iteration 5 RMS(Cart)= 0.00001634 RMS(Int)= 0.00183063 Iteration 6 RMS(Cart)= 0.00000471 RMS(Int)= 0.00183323 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00183398 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00183420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.021790 0.000000 -1.197479 2 8 0 -0.096782 0.000000 3.353903 3 1 0 0.354399 -0.000000 2.489799 4 1 0 -1.026009 0.000000 3.097858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.552000 0.000000 3 H 3.706418 0.974803 0.000000 4 H 4.411165 0.963858 1.508397 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 479.5464510 2.1022408 2.0930652 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.3625615119 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.3616179811 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004372 -0.000000 -0.009468 Rot= 1.000000 -0.000000 0.000248 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776325543 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059336 -0.000000000 0.003514904 2 8 0.002304551 -0.000000000 -0.007571859 3 1 -0.002259428 0.000000000 0.004150438 4 1 0.000014213 0.000000000 -0.000093483 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571859 RMS 0.002848130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539453 RMS 0.002222263 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 0.10449 R2 -0.05598 0.09487 R3 0.21034 -0.10495 0.66034 R4 -0.03731 0.02281 0.02057 0.56194 A1 0.00519 -0.00475 0.03252 -0.00238 0.16059 A2 -0.14142 0.12646 -0.35696 0.01910 -0.01564 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.36661 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04645 0.15897 0.56195 0.92891 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.63831090D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01148675 RMS(Int)= 0.00007146 Iteration 2 RMS(Cart)= 0.00006820 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.60203 -0.00372 0.00000 0.00000 -0.00000 8.60203 R2 7.00411 0.00021 0.00000 0.02029 0.02032 7.02444 R3 1.84211 -0.00454 0.00000 -0.00977 -0.00974 1.83237 R4 1.82143 0.00001 0.00000 0.00002 0.00002 1.82145 A1 1.78312 -0.00017 0.00000 0.00017 0.00017 1.78329 A2 2.55872 0.00016 0.00000 -0.01382 -0.01379 2.54493 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.001585 0.000300 NO Maximum Displacement 0.019517 0.001800 NO RMS Displacement 0.011470 0.001200 NO Predicted change in Energy=-2.312717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.025963 0.000000 -1.197322 2 8 0 -0.098865 0.000000 3.354094 3 1 0 0.359788 -0.000000 2.499780 4 1 0 -1.025142 0.000000 3.087530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.552000 0.000000 3 H 3.717172 0.969647 0.000000 4 H 4.399809 0.963870 1.504487 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 478.4280676 2.1024087 2.0932103 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.3847508853 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.3838087893 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006145 0.000000 0.000201 Rot= 1.000000 0.000000 -0.000267 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776348842 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059462 -0.000000000 0.003481628 2 8 0.000021532 -0.000000000 -0.003456800 3 1 0.000039169 0.000000000 -0.000025273 4 1 -0.000001238 0.000000000 0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481628 RMS 0.001416491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479782 RMS 0.001110302 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= -2.33D-05 DEPred=-2.31D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9272D-02 Trust test= 1.01D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10502 R2 -0.05619 0.09478 R3 0.21269 -0.10631 0.66953 R4 -0.03724 0.02274 0.02075 0.56194 A1 0.00529 -0.00481 0.03292 -0.00237 0.16061 A2 -0.14283 0.12757 -0.36174 0.01906 -0.01586 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36854 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04548 0.15896 0.56195 0.94096 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00340. Iteration 1 RMS(Cart)= 0.00015593 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 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 8.60203 -0.00248 -0.00000 0.00000 0.00000 8.60203 R2 7.02444 -0.00099 0.00007 0.00014 0.00021 7.02465 R3 1.83237 -0.00085 -0.00003 -0.00000 -0.00003 1.83233 R4 1.82145 0.00000 0.00000 0.00000 0.00000 1.82145 A1 1.78329 0.00000 0.00000 0.00000 0.00000 1.78329 A2 2.54493 -0.00087 -0.00005 -0.00017 -0.00021 2.54471 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-1.070111D-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) 3.7172 -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) 102.1751 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.8136 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00824252 RMS(Int)= 0.00536055 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00536054 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00536054 Iteration 1 RMS(Cart)= 0.00236514 RMS(Int)= 0.00154165 Iteration 2 RMS(Cart)= 0.00067987 RMS(Int)= 0.00169229 Iteration 3 RMS(Cart)= 0.00019557 RMS(Int)= 0.00178449 Iteration 4 RMS(Cart)= 0.00005627 RMS(Int)= 0.00181426 Iteration 5 RMS(Cart)= 0.00001619 RMS(Int)= 0.00182308 Iteration 6 RMS(Cart)= 0.00000466 RMS(Int)= 0.00182564 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00182638 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00182659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.022745 0.000000 -1.207499 2 8 0 -0.098141 0.000000 3.357879 3 1 0 0.356944 -0.000000 2.495981 4 1 0 -1.026240 0.000000 3.097721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.566000 0.000000 3 H 3.722892 0.974663 0.000000 4 H 4.420624 0.963872 1.508406 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 478.7258389 2.0893537 2.0802745 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.2995332751 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.2985965756 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004372 -0.000000 -0.009477 Rot= 1.000000 -0.000000 0.000245 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776234383 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059128 -0.000000000 0.003474270 2 8 0.002308589 -0.000000000 -0.007498541 3 1 -0.002264442 0.000000000 0.004117105 4 1 0.000014981 0.000000000 -0.000092835 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498541 RMS 0.002824282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004511397 RMS 0.002204874 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 0.10502 R2 -0.05619 0.09478 R3 0.21269 -0.10631 0.66953 R4 -0.03724 0.02274 0.02075 0.56194 A1 0.00529 -0.00481 0.03292 -0.00237 0.16061 A2 -0.14283 0.12757 -0.36174 0.01906 -0.01586 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36854 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04560 0.15897 0.56195 0.94061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.58924054D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01157271 RMS(Int)= 0.00007268 Iteration 2 RMS(Cart)= 0.00006932 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001668 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.62849 -0.00369 0.00000 0.00000 -0.00000 8.62849 R2 7.03525 0.00021 0.00000 0.02042 0.02045 7.05570 R3 1.84185 -0.00451 0.00000 -0.00972 -0.00969 1.83216 R4 1.82145 0.00001 0.00000 0.00002 0.00002 1.82148 A1 1.78330 -0.00017 0.00000 0.00017 0.00017 1.78347 A2 2.55363 0.00016 0.00000 -0.01394 -0.01391 2.53972 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003184 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.019679 0.001800 NO RMS Displacement 0.011556 0.001200 NO Predicted change in Energy=-2.288164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.026940 -0.000000 -1.207334 2 8 0 -0.100264 -0.000000 3.358077 3 1 0 0.362358 0.000000 2.506031 4 1 0 -1.025336 0.000000 3.087307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.566000 0.000000 3 H 3.733715 0.969537 0.000000 4 H 4.409164 0.963885 1.504518 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 477.6190954 2.0895207 2.0804192 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.3216335159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.3206982305 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006182 -0.000000 0.000214 Rot= 1.000000 -0.000000 -0.000266 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776257435 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059366 0.000000000 0.003441372 2 8 0.000018062 0.000000000 -0.003414032 3 1 0.000042600 -0.000000000 -0.000027835 4 1 -0.000001296 -0.000000000 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.003441372 RMS 0.001399556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002453248 RMS 0.001097903 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= -2.31D-05 DEPred=-2.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9691D-02 Trust test= 1.01D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10561 R2 -0.05644 0.09470 R3 0.21522 -0.10781 0.67935 R4 -0.03718 0.02268 0.02095 0.56194 A1 0.00540 -0.00486 0.03334 -0.00236 0.16063 A2 -0.14433 0.12876 -0.36684 0.01901 -0.01608 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37061 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04460 0.15896 0.56195 0.95347 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00349. Iteration 1 RMS(Cart)= 0.00016588 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 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 8.62849 -0.00245 -0.00000 0.00000 0.00000 8.62849 R2 7.05570 -0.00098 0.00007 0.00015 0.00022 7.05592 R3 1.83216 -0.00083 -0.00003 -0.00000 -0.00003 1.83213 R4 1.82148 0.00000 0.00000 0.00000 0.00000 1.82148 A1 1.78347 0.00000 0.00000 0.00000 0.00000 1.78347 A2 2.53972 -0.00087 -0.00005 -0.00018 -0.00023 2.53949 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.453339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.566 -DE/DX = -0.0025 ! ! R2 R(1,3) 3.7337 -DE/DX = -0.001 ! ! 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) 102.1851 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.5152 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00826853 RMS(Int)= 0.00535387 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00535385 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00535385 Iteration 1 RMS(Cart)= 0.00236672 RMS(Int)= 0.00153590 Iteration 2 RMS(Cart)= 0.00067864 RMS(Int)= 0.00168577 Iteration 3 RMS(Cart)= 0.00019474 RMS(Int)= 0.00177725 Iteration 4 RMS(Cart)= 0.00005589 RMS(Int)= 0.00180671 Iteration 5 RMS(Cart)= 0.00001604 RMS(Int)= 0.00181542 Iteration 6 RMS(Cart)= 0.00000460 RMS(Int)= 0.00181793 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00181866 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00181887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.023724 0.000000 -1.217516 2 8 0 -0.099521 -0.000000 3.361857 3 1 0 0.359518 -0.000000 2.502217 4 1 0 -1.026455 0.000000 3.097525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.580000 0.000000 3 H 3.739423 0.974524 0.000000 4 H 4.430016 0.963887 1.508413 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 477.9016937 2.0765854 2.0676012 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.2369104969 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.2359805208 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004372 0.000000 -0.009486 Rot= 1.000000 0.000000 0.000243 -0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776144309 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058992 0.000000000 0.003433608 2 8 0.002311899 0.000000000 -0.007424117 3 1 -0.002268658 -0.000000000 0.004082660 4 1 0.000015752 -0.000000000 -0.000092151 ------------------------------------------------------------------- Cartesian Forces: Max 0.007424117 RMS 0.002799988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004482368 RMS 0.002187131 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 0.10561 R2 -0.05644 0.09470 R3 0.21522 -0.10781 0.67935 R4 -0.03718 0.02268 0.02095 0.56194 A1 0.00540 -0.00486 0.03334 -0.00236 0.16063 A2 -0.14433 0.12876 -0.36684 0.01901 -0.01608 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37061 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04472 0.15896 0.56195 0.95313 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.53926291D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01166595 RMS(Int)= 0.00007401 Iteration 2 RMS(Cart)= 0.00007053 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001697 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.65495 -0.00365 0.00000 0.00000 -0.00000 8.65495 R2 7.06649 0.00021 0.00000 0.02056 0.02059 7.08708 R3 1.84158 -0.00448 0.00000 -0.00966 -0.00963 1.83195 R4 1.82148 0.00001 0.00000 0.00002 0.00002 1.82151 A1 1.78347 -0.00017 0.00000 0.00017 0.00017 1.78364 A2 2.54846 0.00016 0.00000 -0.01406 -0.01403 2.53442 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003176 0.000450 NO RMS Force 0.001573 0.000300 NO Maximum Displacement 0.019854 0.001800 NO RMS Displacement 0.011648 0.001200 NO Predicted change in Energy=-2.263146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.027944 0.000000 -1.217342 2 8 0 -0.101687 0.000000 3.362064 3 1 0 0.364961 -0.000000 2.512341 4 1 0 -1.025511 -0.000000 3.087018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.580000 0.000000 3 H 3.750321 0.969428 0.000000 4 H 4.418445 0.963900 1.504548 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 476.8059862 2.0767517 2.0677455 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.2589185100 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.2579899268 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006224 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000264 -0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776167110 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059322 -0.000000000 0.003401165 2 8 0.000014204 -0.000000000 -0.003370959 3 1 0.000046478 0.000000000 -0.000030760 4 1 -0.000001360 0.000000000 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401165 RMS 0.001382573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426682 RMS 0.001085500 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= -2.28D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0150D-02 Trust test= 1.01D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10627 R2 -0.05674 0.09466 R3 0.21796 -0.10945 0.68990 R4 -0.03711 0.02260 0.02115 0.56194 A1 0.00551 -0.00493 0.03380 -0.00235 0.16065 A2 -0.14594 0.13004 -0.37230 0.01896 -0.01633 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37283 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04370 0.15896 0.56195 0.96690 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00359. Iteration 1 RMS(Cart)= 0.00017688 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 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 8.65495 -0.00243 -0.00000 0.00000 0.00000 8.65495 R2 7.08708 -0.00097 0.00007 0.00016 0.00024 7.08732 R3 1.83195 -0.00081 -0.00003 -0.00000 -0.00003 1.83192 R4 1.82151 0.00000 0.00000 0.00000 0.00000 1.82151 A1 1.78364 0.00000 0.00000 0.00000 0.00000 1.78364 A2 2.53442 -0.00087 -0.00005 -0.00019 -0.00024 2.53418 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 0.000024 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.906758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.58 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.7503 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9694 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.1949 -DE/DX = 0.0 ! ! A2 A(1,3,2) 145.2118 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829474 RMS(Int)= 0.00534704 Iteration 2 RMS(Cart)= 0.00002121 RMS(Int)= 0.00534703 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00534703 Iteration 1 RMS(Cart)= 0.00236820 RMS(Int)= 0.00153005 Iteration 2 RMS(Cart)= 0.00067735 RMS(Int)= 0.00167913 Iteration 3 RMS(Cart)= 0.00019387 RMS(Int)= 0.00176988 Iteration 4 RMS(Cart)= 0.00005550 RMS(Int)= 0.00179904 Iteration 5 RMS(Cart)= 0.00001589 RMS(Int)= 0.00180762 Iteration 6 RMS(Cart)= 0.00000455 RMS(Int)= 0.00181010 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00181081 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00181102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.024729 0.000000 -1.227529 2 8 0 -0.100925 0.000000 3.365838 3 1 0 0.362125 -0.000000 2.508512 4 1 0 -1.026653 0.000000 3.097261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.594000 0.000000 3 H 3.756016 0.974384 0.000000 4 H 4.439332 0.963901 1.508420 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 477.0728478 2.0639345 2.0550439 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.1746893222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.1737659621 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004371 -0.000000 -0.009494 Rot= 1.000000 -0.000000 0.000241 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776055320 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058899 -0.000000000 0.003393049 2 8 0.002314619 -0.000000000 -0.007348762 3 1 -0.002272244 0.000000000 0.004047147 4 1 0.000016524 0.000000000 -0.000091433 ------------------------------------------------------------------- Cartesian Forces: Max 0.007348762 RMS 0.002775325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004452515 RMS 0.002169096 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 0.10627 R2 -0.05674 0.09466 R3 0.21796 -0.10945 0.68990 R4 -0.03711 0.02260 0.02115 0.56194 A1 0.00551 -0.00493 0.03380 -0.00235 0.16065 A2 -0.14594 0.13004 -0.37230 0.01896 -0.01633 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37283 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04383 0.15896 0.56195 0.96657 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.48816239D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01176654 RMS(Int)= 0.00007546 Iteration 2 RMS(Cart)= 0.00007185 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.68140 -0.00361 0.00000 0.00000 -0.00000 8.68140 R2 7.09784 0.00021 0.00000 0.02071 0.02074 7.11859 R3 1.84132 -0.00445 0.00000 -0.00960 -0.00957 1.83175 R4 1.82151 0.00001 0.00000 0.00002 0.00002 1.82153 A1 1.78364 -0.00017 0.00000 0.00017 0.00017 1.78381 A2 2.54320 0.00016 0.00000 -0.01420 -0.01417 2.52903 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.020041 0.001800 NO RMS Displacement 0.011749 0.001200 NO Predicted change in Energy=-2.237555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.028978 -0.000000 -1.227345 2 8 0 -0.103136 -0.000000 3.366056 3 1 0 0.367601 0.000000 2.518715 4 1 0 -1.025669 0.000000 3.086656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.594000 0.000000 3 H 3.766994 0.969319 0.000000 4 H 4.427640 0.963914 1.504578 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 475.9876551 2.0641003 2.0551880 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.1966012623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.1956792735 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006270 -0.000000 0.000243 Rot= 1.000000 -0.000000 -0.000263 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.776077864 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059296 0.000000000 0.003361159 2 8 0.000010154 0.000000000 -0.003327910 3 1 0.000050572 -0.000000000 -0.000033868 4 1 -0.000001431 -0.000000000 0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361159 RMS 0.001365641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400221 RMS 0.001073153 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= -2.25D-05 DEPred=-2.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0649D-02 Trust test= 1.01D+00 RLast= 2.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10699 R2 -0.05708 0.09464 R3 0.22093 -0.11124 0.70121 R4 -0.03703 0.02253 0.02137 0.56194 A1 0.00564 -0.00500 0.03428 -0.00234 0.16067 A2 -0.14766 0.13142 -0.37816 0.01891 -0.01659 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37520 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04278 0.15895 0.56195 0.98132 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00369. Iteration 1 RMS(Cart)= 0.00018838 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.68140 -0.00240 -0.00000 0.00000 0.00000 8.68140 R2 7.11859 -0.00095 0.00008 0.00018 0.00025 7.11884 R3 1.83175 -0.00080 -0.00004 -0.00000 -0.00004 1.83171 R4 1.82153 0.00000 0.00000 0.00000 0.00000 1.82154 A1 1.78381 0.00000 0.00000 0.00000 0.00000 1.78381 A2 2.52903 -0.00087 -0.00005 -0.00020 -0.00025 2.52877 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 0.000325 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-2.407535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.594 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.767 -DE/DX = -0.001 ! ! R3 R(2,3) 0.9693 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2046 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.9027 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832117 RMS(Int)= 0.00534007 Iteration 2 RMS(Cart)= 0.00002125 RMS(Int)= 0.00534006 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00534006 Iteration 1 RMS(Cart)= 0.00236959 RMS(Int)= 0.00152409 Iteration 2 RMS(Cart)= 0.00067599 RMS(Int)= 0.00167237 Iteration 3 RMS(Cart)= 0.00019298 RMS(Int)= 0.00176239 Iteration 4 RMS(Cart)= 0.00005510 RMS(Int)= 0.00179122 Iteration 5 RMS(Cart)= 0.00001574 RMS(Int)= 0.00179969 Iteration 6 RMS(Cart)= 0.00000449 RMS(Int)= 0.00180213 Iteration 7 RMS(Cart)= 0.00000128 RMS(Int)= 0.00180282 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00180302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.025764 0.000000 -1.237538 2 8 0 -0.102355 -0.000000 3.369825 3 1 0 0.364771 -0.000000 2.514871 4 1 0 -1.026833 0.000000 3.096925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.608000 0.000000 3 H 3.772677 0.974245 0.000000 4 H 4.448562 0.963916 1.508425 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 476.2382881 2.0513999 2.0426014 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.1128653966 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.1119485458 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004371 0.000000 -0.009502 Rot= 1.000000 0.000000 0.000238 -0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775967410 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058813 0.000000000 0.003352750 2 8 0.002316919 0.000000000 -0.007272724 3 1 -0.002275408 -0.000000000 0.004010658 4 1 0.000017302 -0.000000000 -0.000090684 ------------------------------------------------------------------- Cartesian Forces: Max 0.007272724 RMS 0.002750400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004422046 RMS 0.002150855 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 0.10699 R2 -0.05708 0.09464 R3 0.22093 -0.11124 0.70121 R4 -0.03703 0.02253 0.02137 0.56194 A1 0.00564 -0.00500 0.03428 -0.00234 0.16067 A2 -0.14766 0.13142 -0.37816 0.01891 -0.01659 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37520 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04290 0.15896 0.56195 0.98099 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.43577217D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01187392 RMS(Int)= 0.00007702 Iteration 2 RMS(Cart)= 0.00007326 RMS(Int)= 0.00001765 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001765 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.70786 -0.00357 0.00000 0.00000 -0.00000 8.70786 R2 7.12933 0.00021 0.00000 0.02087 0.02091 7.15023 R3 1.84106 -0.00442 0.00000 -0.00954 -0.00951 1.83154 R4 1.82154 0.00001 0.00000 0.00003 0.00003 1.82156 A1 1.78381 -0.00017 0.00000 0.00016 0.00016 1.78397 A2 2.53783 0.00016 0.00000 -0.01434 -0.01431 2.52352 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.020241 0.001800 NO RMS Displacement 0.011855 0.001200 NO Predicted change in Energy=-2.211309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.030044 0.000000 -1.237344 2 8 0 -0.104614 0.000000 3.370053 3 1 0 0.370282 -0.000000 2.525159 4 1 0 -1.025806 -0.000000 3.086214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.608000 0.000000 3 H 3.783740 0.969211 0.000000 4 H 4.436743 0.963930 1.504608 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 475.1632863 2.0515652 2.0427455 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.1346767841 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.1337612827 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006320 0.000000 0.000260 Rot= 1.000000 0.000000 -0.000261 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775989690 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059248 -0.000000000 0.003321522 2 8 0.000006133 -0.000000000 -0.003285252 3 1 0.000054626 0.000000000 -0.000036955 4 1 -0.000001511 0.000000000 0.000000685 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321522 RMS 0.001348866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374014 RMS 0.001060924 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= -2.23D-05 DEPred=-2.21D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1186D-02 Trust test= 1.01D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10778 R2 -0.05747 0.09466 R3 0.22412 -0.11320 0.71333 R4 -0.03695 0.02245 0.02160 0.56193 A1 0.00577 -0.00507 0.03479 -0.00233 0.16069 A2 -0.14950 0.13288 -0.38440 0.01885 -0.01686 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37773 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04184 0.15895 0.56194 0.99673 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00154902D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00381. Iteration 1 RMS(Cart)= 0.00019977 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.70786 -0.00237 -0.00000 0.00000 0.00000 8.70786 R2 7.15023 -0.00094 0.00008 0.00019 0.00027 7.15050 R3 1.83154 -0.00078 -0.00004 -0.00000 -0.00004 1.83151 R4 1.82156 0.00000 0.00000 0.00000 0.00000 1.82156 A1 1.78397 0.00000 0.00000 0.00000 0.00000 1.78398 A2 2.52352 -0.00087 -0.00005 -0.00022 -0.00027 2.52325 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 0.000029 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-2.921971D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.608 -DE/DX = -0.0024 ! ! R2 R(1,3) 3.7837 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9692 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2142 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.5873 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834785 RMS(Int)= 0.00533294 Iteration 2 RMS(Cart)= 0.00002129 RMS(Int)= 0.00533293 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00533293 Iteration 1 RMS(Cart)= 0.00237088 RMS(Int)= 0.00151801 Iteration 2 RMS(Cart)= 0.00067456 RMS(Int)= 0.00166547 Iteration 3 RMS(Cart)= 0.00019206 RMS(Int)= 0.00175474 Iteration 4 RMS(Cart)= 0.00005470 RMS(Int)= 0.00178325 Iteration 5 RMS(Cart)= 0.00001558 RMS(Int)= 0.00179160 Iteration 6 RMS(Cart)= 0.00000444 RMS(Int)= 0.00179400 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00179468 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00179488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.026832 0.000000 -1.247542 2 8 0 -0.103813 0.000000 3.373817 3 1 0 0.367458 -0.000000 2.521300 4 1 0 -1.026995 0.000000 3.096508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.622000 0.000000 3 H 3.789411 0.974105 0.000000 4 H 4.457701 0.963932 1.508430 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 475.3972899 2.0389803 2.0302725 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.0514339889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0505235415 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004370 -0.000000 -0.009510 Rot= 1.000000 -0.000000 0.000236 0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775880568 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058696 -0.000000000 0.003312880 2 8 0.002318994 -0.000000000 -0.007196293 3 1 -0.002278380 0.000000000 0.003973322 4 1 0.000018082 0.000000000 -0.000089908 ------------------------------------------------------------------- Cartesian Forces: Max 0.007196293 RMS 0.002725339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004391206 RMS 0.002132512 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 0.10778 R2 -0.05747 0.09466 R3 0.22412 -0.11320 0.71333 R4 -0.03695 0.02245 0.02160 0.56193 A1 0.00577 -0.00507 0.03479 -0.00233 0.16069 A2 -0.14950 0.13288 -0.38440 0.01885 -0.01686 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37773 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04196 0.15895 0.56194 0.99641 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38197821D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01198697 RMS(Int)= 0.00007867 Iteration 2 RMS(Cart)= 0.00007475 RMS(Int)= 0.00001803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001803 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73431 -0.00353 0.00000 0.00000 -0.00000 8.73431 R2 7.16095 0.00021 0.00000 0.02104 0.02108 7.18203 R3 1.84079 -0.00439 0.00000 -0.00948 -0.00945 1.83134 R4 1.82157 0.00001 0.00000 0.00003 0.00003 1.82159 A1 1.78398 -0.00017 0.00000 0.00016 0.00016 1.78414 A2 2.53236 0.00016 0.00000 -0.01449 -0.01446 2.51790 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003150 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.020449 0.001800 NO RMS Displacement 0.011968 0.001200 NO Predicted change in Energy=-2.184353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.031143 -0.000000 -1.247337 2 8 0 -0.106122 -0.000000 3.374055 3 1 0 0.373007 0.000000 2.531678 4 1 0 -1.025923 0.000000 3.085686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.622000 0.000000 3 H 3.800564 0.969105 0.000000 4 H 4.445748 0.963945 1.504637 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 474.3324345 2.0391452 2.0304165 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.0731397719 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0722306514 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006374 -0.000000 0.000276 Rot= 1.000000 -0.000000 -0.000260 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775902578 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000059143 0.000000000 0.003282422 2 8 0.000002366 0.000000000 -0.003243355 3 1 0.000058377 -0.000000000 -0.000039813 4 1 -0.000001600 -0.000000000 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.003282422 RMS 0.001332358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348214 RMS 0.001048878 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= -2.20D-05 DEPred=-2.18D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1755D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10863 R2 -0.05791 0.09470 R3 0.22752 -0.11531 0.72621 R4 -0.03687 0.02237 0.02185 0.56193 A1 0.00591 -0.00515 0.03534 -0.00232 0.16071 A2 -0.15143 0.13443 -0.39100 0.01879 -0.01716 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38040 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.04088 0.15894 0.56194 1.01310 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10780441D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00393. Iteration 1 RMS(Cart)= 0.00021045 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.73431 -0.00235 -0.00000 0.00000 0.00000 8.73431 R2 7.18203 -0.00093 0.00008 0.00020 0.00029 7.18231 R3 1.83134 -0.00076 -0.00004 -0.00000 -0.00004 1.83131 R4 1.82159 0.00000 0.00000 0.00000 0.00000 1.82159 A1 1.78414 0.00000 0.00000 0.00000 0.00000 1.78414 A2 2.51790 -0.00087 -0.00006 -0.00023 -0.00028 2.51762 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 0.000364 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.408679D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.622 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8006 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9691 -DE/DX = -0.0008 ! ! R4 R(2,4) 0.9639 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2236 -DE/DX = 0.0 ! ! A2 A(1,3,2) 144.2652 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837478 RMS(Int)= 0.00532565 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00532563 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00532563 Iteration 1 RMS(Cart)= 0.00237207 RMS(Int)= 0.00151180 Iteration 2 RMS(Cart)= 0.00067306 RMS(Int)= 0.00165843 Iteration 3 RMS(Cart)= 0.00019111 RMS(Int)= 0.00174694 Iteration 4 RMS(Cart)= 0.00005428 RMS(Int)= 0.00177512 Iteration 5 RMS(Cart)= 0.00001542 RMS(Int)= 0.00178335 Iteration 6 RMS(Cart)= 0.00000438 RMS(Int)= 0.00178571 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00178638 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00178657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.027933 -0.000000 -1.257540 2 8 0 -0.105302 -0.000000 3.377814 3 1 0 0.370189 0.000000 2.527803 4 1 0 -1.027136 0.000000 3.096006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.636000 0.000000 3 H 3.806222 0.973966 0.000000 4 H 4.466741 0.963947 1.508434 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 474.5494856 2.0266743 2.0180558 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.9903899118 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.9894857624 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004370 0.000000 -0.009518 Rot= 1.000000 0.000000 0.000234 -0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775794777 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058515 0.000000000 0.003273603 2 8 0.002321036 0.000000000 -0.007119792 3 1 -0.002281394 -0.000000000 0.003935297 4 1 0.000018874 -0.000000000 -0.000089108 ------------------------------------------------------------------- Cartesian Forces: Max 0.007119792 RMS 0.002700280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004360261 RMS 0.002114177 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 0.10863 R2 -0.05791 0.09470 R3 0.22752 -0.11531 0.72621 R4 -0.03687 0.02237 0.02185 0.56193 A1 0.00591 -0.00515 0.03534 -0.00232 0.16071 A2 -0.15143 0.13443 -0.39100 0.01879 -0.01716 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38040 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04099 0.15895 0.56194 1.01279 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.32674889D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01210413 RMS(Int)= 0.00008041 Iteration 2 RMS(Cart)= 0.00007631 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76077 -0.00349 0.00000 0.00000 -0.00000 8.76077 R2 7.19272 0.00021 0.00000 0.02122 0.02125 7.21397 R3 1.84053 -0.00436 0.00000 -0.00942 -0.00938 1.83115 R4 1.82160 0.00001 0.00000 0.00003 0.00003 1.82162 A1 1.78414 -0.00017 0.00000 0.00016 0.00016 1.78430 A2 2.52678 0.00016 0.00000 -0.01465 -0.01462 2.51216 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.020665 0.001800 NO RMS Displacement 0.012085 0.001200 NO Predicted change in Energy=-2.156673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.032278 0.000000 -1.257324 2 8 0 -0.107663 0.000000 3.378063 3 1 0 0.375778 -0.000000 2.538273 4 1 0 -1.026018 -0.000000 3.085071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.636000 0.000000 3 H 3.817469 0.969000 0.000000 4 H 4.454651 0.963961 1.504666 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 473.4950928 2.0268389 2.0181998 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 29.0119847577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 29.0110819122 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006430 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000258 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775816508 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058951 -0.000000000 0.003244014 2 8 -0.000000937 -0.000000000 -0.003202563 3 1 0.000061585 0.000000000 -0.000042246 4 1 -0.000001697 0.000000000 0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.003244014 RMS 0.001316216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322957 RMS 0.001037072 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= -2.17D-05 DEPred=-2.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2349D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10953 R2 -0.05838 0.09476 R3 0.23112 -0.11755 0.73981 R4 -0.03678 0.02228 0.02211 0.56193 A1 0.00606 -0.00524 0.03591 -0.00231 0.16074 A2 -0.15345 0.13604 -0.39792 0.01873 -0.01746 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38319 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03991 0.15894 0.56193 1.03032 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19843340D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00407. Iteration 1 RMS(Cart)= 0.00021985 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.76077 -0.00232 -0.00000 0.00000 0.00000 8.76077 R2 7.21397 -0.00091 0.00009 0.00021 0.00030 7.21427 R3 1.83115 -0.00074 -0.00004 -0.00000 -0.00004 1.83111 R4 1.82162 0.00000 0.00000 0.00000 0.00000 1.82162 A1 1.78430 0.00000 0.00000 0.00000 0.00000 1.78430 A2 2.51216 -0.00086 -0.00006 -0.00024 -0.00030 2.51186 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 0.000032 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-3.824408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.636 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8175 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.969 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2329 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.9361 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840198 RMS(Int)= 0.00531818 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00531816 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00531816 Iteration 1 RMS(Cart)= 0.00237314 RMS(Int)= 0.00150546 Iteration 2 RMS(Cart)= 0.00067149 RMS(Int)= 0.00165124 Iteration 3 RMS(Cart)= 0.00019014 RMS(Int)= 0.00173898 Iteration 4 RMS(Cart)= 0.00005385 RMS(Int)= 0.00176683 Iteration 5 RMS(Cart)= 0.00001525 RMS(Int)= 0.00177494 Iteration 6 RMS(Cart)= 0.00000432 RMS(Int)= 0.00177726 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00177791 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00177810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.029069 0.000000 -1.267533 2 8 0 -0.106822 0.000000 3.381817 3 1 0 0.372965 -0.000000 2.534381 4 1 0 -1.027257 -0.000000 3.095418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.650000 0.000000 3 H 3.823112 0.973829 0.000000 4 H 4.475681 0.963963 1.508438 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 473.6949530 2.0144806 2.0059499 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.9297278461 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.9288298899 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004371 -0.000000 -0.009527 Rot= 1.000000 -0.000000 0.000231 0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775710012 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058243 -0.000000000 0.003235065 2 8 0.002323227 -0.000000000 -0.007043531 3 1 -0.002284657 0.000000000 0.003896755 4 1 0.000019673 0.000000000 -0.000088289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043531 RMS 0.002675355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004329469 RMS 0.002095958 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 0.10953 R2 -0.05838 0.09476 R3 0.23112 -0.11755 0.73981 R4 -0.03678 0.02228 0.02211 0.56193 A1 0.00606 -0.00524 0.03591 -0.00231 0.16074 A2 -0.15345 0.13604 -0.39792 0.01873 -0.01746 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38319 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.04002 0.15894 0.56193 1.03002 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.27012411D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01222348 RMS(Int)= 0.00008219 Iteration 2 RMS(Cart)= 0.00007792 RMS(Int)= 0.00001884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001884 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00345 0.00000 0.00000 -0.00000 8.78723 R2 7.22463 0.00021 0.00000 0.02140 0.02144 7.24607 R3 1.84027 -0.00433 0.00000 -0.00935 -0.00932 1.83095 R4 1.82163 0.00001 0.00000 0.00003 0.00003 1.82165 A1 1.78430 -0.00016 0.00000 0.00016 0.00016 1.78446 A2 2.52107 0.00016 0.00000 -0.01481 -0.01478 2.50630 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003132 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.020884 0.001800 NO RMS Displacement 0.012203 0.001200 NO Predicted change in Energy=-2.128292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.033449 -0.000000 -1.267306 2 8 0 -0.109236 -0.000000 3.382076 3 1 0 0.378593 0.000000 2.544946 4 1 0 -1.026090 0.000000 3.084366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.650000 0.000000 3 H 3.834455 0.968898 0.000000 4 H 4.463451 0.963977 1.504696 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 472.6517144 2.0146447 2.0060939 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.9512062663 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.9503095907 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006488 -0.000000 0.000309 Rot= 1.000000 -0.000000 -0.000257 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775731459 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058650 0.000000000 0.003206419 2 8 -0.000003605 0.000000000 -0.003163155 3 1 0.000064055 -0.000000000 -0.000044093 4 1 -0.000001800 -0.000000000 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.003206419 RMS 0.001300518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002298357 RMS 0.001025552 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= -2.14D-05 DEPred=-2.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.2959D-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 0.11047 R2 -0.05887 0.09483 R3 0.23487 -0.11989 0.75402 R4 -0.03669 0.02219 0.02239 0.56193 A1 0.00621 -0.00533 0.03651 -0.00230 0.16076 A2 -0.15552 0.13770 -0.40509 0.01866 -0.01778 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38607 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03894 0.15894 0.56193 1.04826 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26519930D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00423. Iteration 1 RMS(Cart)= 0.00022756 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.78723 -0.00230 -0.00000 0.00000 0.00000 8.78723 R2 7.24607 -0.00090 0.00009 0.00022 0.00031 7.24638 R3 1.83095 -0.00073 -0.00004 -0.00000 -0.00004 1.83091 R4 1.82165 0.00000 0.00000 0.00000 0.00000 1.82166 A1 1.78446 0.00000 0.00000 0.00000 0.00000 1.78446 A2 2.50630 -0.00086 -0.00006 -0.00024 -0.00031 2.50599 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.131499D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.65 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8345 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9689 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2421 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.6001 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842941 RMS(Int)= 0.00531054 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00531052 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00531052 Iteration 1 RMS(Cart)= 0.00237409 RMS(Int)= 0.00149899 Iteration 2 RMS(Cart)= 0.00066984 RMS(Int)= 0.00164391 Iteration 3 RMS(Cart)= 0.00018913 RMS(Int)= 0.00173086 Iteration 4 RMS(Cart)= 0.00005341 RMS(Int)= 0.00175838 Iteration 5 RMS(Cart)= 0.00001508 RMS(Int)= 0.00176637 Iteration 6 RMS(Cart)= 0.00000426 RMS(Int)= 0.00176864 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00176928 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00176947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.030239 -0.000000 -1.277521 2 8 0 -0.108373 -0.000000 3.385825 3 1 0 0.375786 0.000000 2.541036 4 1 0 -1.027355 0.000000 3.094742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.664000 0.000000 3 H 3.840082 0.973693 0.000000 4 H 4.484520 0.963980 1.508441 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 472.8342077 2.0023977 1.9939535 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.8694423433 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.8685504762 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004373 -0.000000 -0.009535 Rot= 1.000000 -0.000000 0.000229 0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775626249 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057860 0.000000000 0.003197374 2 8 0.002325712 0.000000000 -0.006967784 3 1 -0.002288335 -0.000000000 0.003857866 4 1 0.000020482 -0.000000000 -0.000087456 ------------------------------------------------------------------- Cartesian Forces: Max 0.006967784 RMS 0.002650679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004299055 RMS 0.002077947 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 0.11047 R2 -0.05887 0.09483 R3 0.23487 -0.11989 0.75402 R4 -0.03669 0.02219 0.02239 0.56193 A1 0.00621 -0.00533 0.03651 -0.00230 0.16076 A2 -0.15552 0.13770 -0.40509 0.01866 -0.01778 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38607 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03905 0.15894 0.56193 1.04797 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.21222636D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01234300 RMS(Int)= 0.00008400 Iteration 2 RMS(Cart)= 0.00007955 RMS(Int)= 0.00001925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001925 Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.81368 -0.00341 0.00000 0.00000 -0.00000 8.81368 R2 7.25670 0.00021 0.00000 0.02158 0.02162 7.27833 R3 1.84001 -0.00430 0.00000 -0.00928 -0.00925 1.83076 R4 1.82166 0.00001 0.00000 0.00003 0.00003 1.82168 A1 1.78446 -0.00016 0.00000 0.00015 0.00015 1.78462 A2 2.51525 0.00016 0.00000 -0.01497 -0.01493 2.50031 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003123 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.021102 0.001800 NO RMS Displacement 0.012322 0.001200 NO Predicted change in Energy=-2.099274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.034653 0.000000 -1.277284 2 8 0 -0.110842 0.000000 3.386093 3 1 0 0.381451 -0.000000 2.551697 4 1 0 -1.026138 -0.000000 3.083575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.664000 0.000000 3 H 3.851524 0.968798 0.000000 4 H 4.472151 0.963994 1.504726 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.8031973 2.0025612 1.9940973 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.8907990090 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.8899083987 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006545 0.000000 0.000325 Rot= 1.000000 0.000000 -0.000255 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775647405 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000058228 -0.000000000 0.003169719 2 8 -0.000005524 -0.000000000 -0.003125319 3 1 0.000065657 0.000000000 -0.000045247 4 1 -0.000001906 0.000000000 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169719 RMS 0.001285318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274486 RMS 0.001014347 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= -2.12D-05 DEPred=-2.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3576D-02 Trust test= 1.01D+00 RLast= 2.79D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11144 R2 -0.05939 0.09491 R3 0.23873 -0.12231 0.76873 R4 -0.03660 0.02209 0.02268 0.56193 A1 0.00638 -0.00542 0.03714 -0.00228 0.16079 A2 -0.15763 0.13938 -0.41243 0.01858 -0.01810 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38902 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03797 0.15893 0.56192 1.06675 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30253887D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00439. Iteration 1 RMS(Cart)= 0.00023329 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.81368 -0.00227 -0.00000 0.00000 0.00000 8.81368 R2 7.27833 -0.00089 0.00009 0.00023 0.00032 7.27865 R3 1.83076 -0.00071 -0.00004 -0.00000 -0.00004 1.83072 R4 1.82168 0.00000 0.00000 0.00000 0.00000 1.82169 A1 1.78462 0.00000 0.00000 0.00000 0.00000 1.78462 A2 2.50031 -0.00086 -0.00007 -0.00025 -0.00031 2.50000 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 0.000034 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-4.304876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.664 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8515 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9688 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2511 -DE/DX = 0.0 ! ! A2 A(1,3,2) 143.2573 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845706 RMS(Int)= 0.00530273 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00530271 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00530271 Iteration 1 RMS(Cart)= 0.00237492 RMS(Int)= 0.00149240 Iteration 2 RMS(Cart)= 0.00066811 RMS(Int)= 0.00163643 Iteration 3 RMS(Cart)= 0.00018809 RMS(Int)= 0.00172259 Iteration 4 RMS(Cart)= 0.00005296 RMS(Int)= 0.00174976 Iteration 5 RMS(Cart)= 0.00001491 RMS(Int)= 0.00175763 Iteration 6 RMS(Cart)= 0.00000420 RMS(Int)= 0.00175986 Iteration 7 RMS(Cart)= 0.00000118 RMS(Int)= 0.00176049 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00176067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.031444 0.000000 -1.287504 2 8 0 -0.109956 0.000000 3.389837 3 1 0 0.378648 -0.000000 2.547768 4 1 0 -1.027430 -0.000000 3.093981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.678000 0.000000 3 H 3.857134 0.973558 0.000000 4 H 4.493262 0.963996 1.508445 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.9681882 1.9904241 1.9820651 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.8095280593 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.8086421778 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004377 0.000000 -0.009543 Rot= 1.000000 0.000000 0.000227 -0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775543457 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057358 -0.000000000 0.003160600 2 8 0.002328586 -0.000000000 -0.006892764 3 1 -0.002292532 0.000000000 0.003818777 4 1 0.000021304 0.000000000 -0.000086613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892764 RMS 0.002626340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004269186 RMS 0.002060216 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 0.11144 R2 -0.05939 0.09491 R3 0.23873 -0.12231 0.76873 R4 -0.03660 0.02209 0.02268 0.56193 A1 0.00638 -0.00542 0.03714 -0.00228 0.16079 A2 -0.15763 0.13938 -0.41243 0.01858 -0.01810 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38902 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03808 0.15894 0.56192 1.06647 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.15324361D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01246067 RMS(Int)= 0.00008581 Iteration 2 RMS(Cart)= 0.00008117 RMS(Int)= 0.00001966 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001966 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84014 -0.00337 0.00000 0.00000 -0.00000 8.84014 R2 7.28893 0.00021 0.00000 0.02177 0.02181 7.31073 R3 1.83976 -0.00427 0.00000 -0.00921 -0.00918 1.83058 R4 1.82169 0.00001 0.00000 0.00003 0.00003 1.82172 A1 1.78462 -0.00016 0.00000 0.00015 0.00015 1.78477 A2 2.50931 0.00016 0.00000 -0.01512 -0.01509 2.49422 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003114 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.021316 0.001800 NO RMS Displacement 0.012439 0.001200 NO Predicted change in Energy=-2.069719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.035891 0.000000 -1.287258 2 8 0 -0.112479 0.000000 3.390115 3 1 0 0.384348 -0.000000 2.558524 4 1 0 -1.026160 -0.000000 3.082701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.678000 0.000000 3 H 3.868674 0.968700 0.000000 4 H 4.480756 0.964011 1.504757 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 470.9508196 1.9905868 1.9822085 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.8307580109 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.8298733617 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006602 -0.000000 0.000338 Rot= 1.000000 -0.000000 -0.000254 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775564317 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057685 -0.000000000 0.003133949 2 8 -0.000006644 -0.000000000 -0.003089134 3 1 0.000066339 0.000000000 -0.000045660 4 1 -0.000002010 0.000000000 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.003133949 RMS 0.001270638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002251378 RMS 0.001003469 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= -2.09D-05 DEPred=-2.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 5.0454D-01 8.4190D-02 Trust test= 1.01D+00 RLast= 2.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11242 R2 -0.05990 0.09499 R3 0.24265 -0.12475 0.78380 R4 -0.03650 0.02199 0.02299 0.56193 A1 0.00654 -0.00552 0.03779 -0.00227 0.16082 A2 -0.15975 0.14106 -0.41987 0.01850 -0.01843 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39199 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03702 0.15893 0.56191 1.08559 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30852020D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00456. Iteration 1 RMS(Cart)= 0.00023694 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.84014 -0.00225 -0.00000 0.00000 0.00000 8.84014 R2 7.31073 -0.00088 0.00010 0.00023 0.00033 7.31106 R3 1.83058 -0.00070 -0.00004 -0.00000 -0.00004 1.83054 R4 1.82172 0.00000 0.00000 0.00000 0.00000 1.82172 A1 1.78477 0.00000 0.00000 0.00000 0.00000 1.78478 A2 2.49422 -0.00085 -0.00007 -0.00025 -0.00032 2.49390 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-4.336241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.678 -DE/DX = -0.0023 ! ! R2 R(1,3) 3.8687 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9687 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.26 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.908 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848489 RMS(Int)= 0.00529475 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00529473 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00529473 Iteration 1 RMS(Cart)= 0.00237561 RMS(Int)= 0.00148569 Iteration 2 RMS(Cart)= 0.00066631 RMS(Int)= 0.00162883 Iteration 3 RMS(Cart)= 0.00018702 RMS(Int)= 0.00171417 Iteration 4 RMS(Cart)= 0.00005250 RMS(Int)= 0.00174101 Iteration 5 RMS(Cart)= 0.00001474 RMS(Int)= 0.00174875 Iteration 6 RMS(Cart)= 0.00000414 RMS(Int)= 0.00175094 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00175156 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00175173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.032681 0.000000 -1.297483 2 8 0 -0.111570 0.000000 3.393853 3 1 0 0.381549 -0.000000 2.554573 4 1 0 -1.027481 -0.000000 3.093139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.692000 0.000000 3 H 3.874265 0.973425 0.000000 4 H 4.501910 0.964013 1.508449 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 471.0981887 1.9785582 1.9702833 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.7499798917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.7490998927 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004382 0.000000 -0.009552 Rot= 1.000000 0.000000 0.000224 -0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775461606 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000056741 -0.000000000 0.003124763 2 8 0.002331882 -0.000000000 -0.006818603 3 1 -0.002297282 0.000000000 0.003779602 4 1 0.000022141 0.000000000 -0.000085763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818603 RMS 0.002602389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004239958 RMS 0.002042805 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 0.11242 R2 -0.05990 0.09499 R3 0.24265 -0.12475 0.78380 R4 -0.03650 0.02199 0.02299 0.56193 A1 0.00654 -0.00552 0.03779 -0.00227 0.16082 A2 -0.15975 0.14106 -0.41987 0.01850 -0.01843 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39199 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03712 0.15893 0.56192 1.08532 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.09341778D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01257473 RMS(Int)= 0.00008759 Iteration 2 RMS(Cart)= 0.00008277 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.86659 -0.00334 0.00000 0.00000 -0.00000 8.86659 R2 7.32130 0.00021 0.00000 0.02195 0.02199 7.34329 R3 1.83951 -0.00424 0.00000 -0.00914 -0.00911 1.83040 R4 1.82172 0.00001 0.00000 0.00003 0.00003 1.82175 A1 1.78478 -0.00016 0.00000 0.00015 0.00015 1.78493 A2 2.50325 0.00016 0.00000 -0.01528 -0.01524 2.48801 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003106 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.021523 0.001800 NO RMS Displacement 0.012553 0.001200 NO Predicted change in Energy=-2.039749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.037160 0.000000 -1.297229 2 8 0 -0.114146 0.000000 3.394139 3 1 0 0.387279 -0.000000 2.565423 4 1 0 -1.026156 -0.000000 3.081749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.692000 0.000000 3 H 3.885902 0.968605 0.000000 4 H 4.489273 0.964028 1.504790 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 470.0961499 1.9787199 1.9704260 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.7710787572 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.7701999658 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006656 -0.000000 0.000351 Rot= 1.000000 -0.000000 -0.000252 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775482166 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000057036 -0.000000000 0.003099091 2 8 -0.000006990 -0.000000000 -0.003054565 3 1 0.000066136 0.000000000 -0.000045352 4 1 -0.000002111 0.000000000 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099091 RMS 0.001256466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229016 RMS 0.000992913 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= -2.06D-05 DEPred=-2.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 5.0454D-01 8.4792D-02 Trust test= 1.01D+00 RLast= 2.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11339 R2 -0.06041 0.09506 R3 0.24660 -0.12720 0.79909 R4 -0.03640 0.02189 0.02331 0.56193 A1 0.00671 -0.00562 0.03844 -0.00225 0.16084 A2 -0.16184 0.14272 -0.42730 0.01842 -0.01876 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39495 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03608 0.15893 0.56191 1.10459 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28541055D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00475. Iteration 1 RMS(Cart)= 0.00023866 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 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 8.86659 -0.00223 -0.00000 0.00000 0.00000 8.86659 R2 7.34329 -0.00086 0.00010 0.00023 0.00034 7.34363 R3 1.83040 -0.00068 -0.00004 -0.00000 -0.00004 1.83035 R4 1.82175 0.00000 0.00000 0.00000 0.00000 1.82175 A1 1.78493 0.00000 0.00000 0.00000 0.00000 1.78493 A2 2.48801 -0.00085 -0.00007 -0.00025 -0.00032 2.48770 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-4.237300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.692 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.8859 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9686 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2688 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.5527 -DE/DX = -0.0009 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851285 RMS(Int)= 0.00528662 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00528660 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00528660 Iteration 1 RMS(Cart)= 0.00237618 RMS(Int)= 0.00147887 Iteration 2 RMS(Cart)= 0.00066443 RMS(Int)= 0.00162110 Iteration 3 RMS(Cart)= 0.00018592 RMS(Int)= 0.00170562 Iteration 4 RMS(Cart)= 0.00005204 RMS(Int)= 0.00173211 Iteration 5 RMS(Cart)= 0.00001456 RMS(Int)= 0.00173973 Iteration 6 RMS(Cart)= 0.00000408 RMS(Int)= 0.00174188 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00174249 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00174265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.033948 0.000000 -1.307461 2 8 0 -0.113212 0.000000 3.397872 3 1 0 0.384484 -0.000000 2.561450 4 1 0 -1.027506 -0.000000 3.092221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.706000 0.000000 3 H 3.891473 0.973294 0.000000 4 H 4.510472 0.964031 1.508454 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 470.2257671 1.9667986 1.9586064 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.6907932332 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.6899190145 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004388 -0.000000 -0.009561 Rot= 1.000000 -0.000000 0.000222 0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775380669 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000056024 -0.000000000 0.003089828 2 8 0.002335560 -0.000000000 -0.006745323 3 1 -0.002302528 0.000000000 0.003740401 4 1 0.000022992 0.000000000 -0.000084907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745323 RMS 0.002578830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004211372 RMS 0.002025716 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 0.11339 R2 -0.06041 0.09506 R3 0.24660 -0.12720 0.79909 R4 -0.03640 0.02189 0.02331 0.56193 A1 0.00671 -0.00562 0.03844 -0.00225 0.16084 A2 -0.16184 0.14272 -0.42730 0.01842 -0.01876 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39495 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03619 0.15893 0.56191 1.10433 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.03303818D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01268387 RMS(Int)= 0.00008932 Iteration 2 RMS(Cart)= 0.00008431 RMS(Int)= 0.00002040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.89305 -0.00330 0.00000 0.00000 -0.00000 8.89305 R2 7.35382 0.00021 0.00000 0.02213 0.02217 7.37599 R3 1.83926 -0.00421 0.00000 -0.00907 -0.00904 1.83022 R4 1.82175 0.00000 0.00000 0.00003 0.00003 1.82178 A1 1.78493 -0.00016 0.00000 0.00015 0.00015 1.78508 A2 2.49710 0.00016 0.00000 -0.01542 -0.01538 2.48172 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003098 0.000450 NO RMS Force 0.001505 0.000300 NO Maximum Displacement 0.021720 0.001800 NO RMS Displacement 0.012661 0.001200 NO Predicted change in Energy=-2.009513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.038456 0.000000 -1.307200 2 8 0 -0.115841 -0.000000 3.398163 3 1 0 0.390240 0.000000 2.572392 4 1 0 -1.026125 0.000000 3.080727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.706000 0.000000 3 H 3.903206 0.968512 0.000000 4 H 4.497710 0.964046 1.504824 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 469.2409148 1.9669589 1.9587482 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.7117574177 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.7108843811 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006707 -0.000000 0.000361 Rot= 1.000000 -0.000000 -0.000250 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775400925 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000056303 0.000000000 0.003065070 2 8 -0.000006677 0.000000000 -0.003021438 3 1 0.000065184 -0.000000000 -0.000044425 4 1 -0.000002203 -0.000000000 0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065070 RMS 0.001242752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207332 RMS 0.000982651 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= -2.03D-05 DEPred=-2.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 5.0454D-01 8.5376D-02 Trust test= 1.01D+00 RLast= 2.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11434 R2 -0.06090 0.09511 R3 0.25052 -0.12961 0.81447 R4 -0.03629 0.02179 0.02364 0.56193 A1 0.00688 -0.00572 0.03911 -0.00224 0.16087 A2 -0.16389 0.14432 -0.43468 0.01833 -0.01909 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39787 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03517 0.15892 0.56190 1.12359 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23955492D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00493. Iteration 1 RMS(Cart)= 0.00023882 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 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 8.89305 -0.00221 -0.00000 0.00000 0.00000 8.89305 R2 7.37599 -0.00085 0.00011 0.00023 0.00034 7.37633 R3 1.83022 -0.00067 -0.00004 -0.00000 -0.00005 1.83018 R4 1.82178 0.00000 0.00000 0.00000 0.00000 1.82178 A1 1.78508 0.00000 0.00000 0.00000 0.00000 1.78508 A2 2.48172 -0.00085 -0.00008 -0.00024 -0.00032 2.48140 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 0.000034 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.038532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.706 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.9032 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9685 -DE/DX = -0.0007 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2776 -DE/DX = 0.0 ! ! A2 A(1,3,2) 142.192 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00854088 RMS(Int)= 0.00527835 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00527833 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00527833 Iteration 1 RMS(Cart)= 0.00237660 RMS(Int)= 0.00147196 Iteration 2 RMS(Cart)= 0.00066248 RMS(Int)= 0.00161326 Iteration 3 RMS(Cart)= 0.00018480 RMS(Int)= 0.00169696 Iteration 4 RMS(Cart)= 0.00005156 RMS(Int)= 0.00172310 Iteration 5 RMS(Cart)= 0.00001439 RMS(Int)= 0.00173060 Iteration 6 RMS(Cart)= 0.00000401 RMS(Int)= 0.00173270 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00173329 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00173346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.035242 0.000000 -1.317437 2 8 0 -0.114882 -0.000000 3.401891 3 1 0 0.387448 -0.000000 2.568395 4 1 0 -1.027505 0.000000 3.091233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.720000 0.000000 3 H 3.908754 0.973165 0.000000 4 H 4.518955 0.964048 1.508460 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 469.3526023 1.9551436 1.9470331 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.6319641063 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.6310955660 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004395 0.000000 -0.009569 Rot= 1.000000 0.000000 0.000220 -0.000000 Ang= 0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775300619 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000055235 0.000000000 0.003055706 2 8 0.002339497 0.000000000 -0.006672826 3 1 -0.002308122 -0.000000000 0.003701164 4 1 0.000023859 -0.000000000 -0.000084044 ------------------------------------------------------------------- Cartesian Forces: Max 0.006672826 RMS 0.002555613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183316 RMS 0.002008906 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 0.11434 R2 -0.06090 0.09511 R3 0.25052 -0.12961 0.81447 R4 -0.03629 0.02179 0.02364 0.56193 A1 0.00688 -0.00572 0.03911 -0.00224 0.16087 A2 -0.16389 0.14432 -0.43468 0.01833 -0.01909 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39787 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03527 0.15892 0.56190 1.12334 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.97241629D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01278742 RMS(Int)= 0.00009098 Iteration 2 RMS(Cart)= 0.00008580 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002073 Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00326 0.00000 0.00000 -0.00000 8.91951 R2 7.38647 0.00021 0.00000 0.02231 0.02235 7.40882 R3 1.83902 -0.00418 0.00000 -0.00900 -0.00896 1.83005 R4 1.82179 0.00000 0.00000 0.00003 0.00003 1.82182 A1 1.78508 -0.00016 0.00000 0.00015 0.00015 1.78523 A2 2.49085 0.00016 0.00000 -0.01555 -0.01552 2.47534 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003090 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.021906 0.001800 NO RMS Displacement 0.012764 0.001200 NO Predicted change in Energy=-1.979167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.039778 0.000000 -1.317171 2 8 0 -0.117561 0.000000 3.402188 3 1 0 0.393224 -0.000000 2.579425 4 1 0 -1.026067 -0.000000 3.079641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.720000 0.000000 3 H 3.920581 0.968421 0.000000 4 H 4.506076 0.964064 1.504859 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 468.3868486 1.9553023 1.9471737 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.6527909720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.6519235881 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006755 0.000000 0.000368 Rot= 1.000000 0.000000 -0.000248 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775320571 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000055522 -0.000000000 0.003031762 2 8 -0.000005912 -0.000000000 -0.002989441 3 1 0.000063722 0.000000000 -0.000043072 4 1 -0.000002287 0.000000000 0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031762 RMS 0.001229410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186205 RMS 0.000972632 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= -2.00D-05 DEPred=-1.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5940D-02 Trust test= 1.01D+00 RLast= 2.86D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11527 R2 -0.06137 0.09513 R3 0.25439 -0.13196 0.82986 R4 -0.03619 0.02168 0.02398 0.56192 A1 0.00704 -0.00582 0.03979 -0.00222 0.16090 A2 -0.16589 0.14587 -0.44195 0.01824 -0.01942 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40073 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03429 0.15892 0.56189 1.14246 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18018467D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.00023796 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00219 -0.00000 0.00000 0.00000 8.91951 R2 7.40882 -0.00084 0.00011 0.00023 0.00034 7.40916 R3 1.83005 -0.00066 -0.00005 -0.00000 -0.00005 1.83000 R4 1.82182 0.00000 0.00000 0.00000 0.00000 1.82182 A1 1.78523 0.00000 0.00000 0.00000 0.00000 1.78524 A2 2.47534 -0.00084 -0.00008 -0.00024 -0.00032 2.47502 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 0.000033 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-3.782876D-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) 3.9206 -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) 102.2863 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.8264 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00856895 RMS(Int)= 0.00526995 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00526993 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00526993 Iteration 1 RMS(Cart)= 0.00237687 RMS(Int)= 0.00146495 Iteration 2 RMS(Cart)= 0.00066046 RMS(Int)= 0.00160532 Iteration 3 RMS(Cart)= 0.00018365 RMS(Int)= 0.00168819 Iteration 4 RMS(Cart)= 0.00005108 RMS(Int)= 0.00171398 Iteration 5 RMS(Cart)= 0.00001421 RMS(Int)= 0.00172135 Iteration 6 RMS(Cart)= 0.00000395 RMS(Int)= 0.00172342 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00172399 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00172416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.036562 0.000000 -1.327414 2 8 0 -0.116577 0.000000 3.405910 3 1 0 0.390435 -0.000000 2.575404 4 1 0 -1.027477 -0.000000 3.090182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.734000 0.000000 3 H 3.926106 0.973037 0.000000 4 H 4.527368 0.964066 1.508467 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 468.4803629 1.9435918 1.9355617 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.5734893070 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5726263440 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004402 -0.000000 -0.009578 Rot= 1.000000 -0.000000 0.000217 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775221437 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000054408 -0.000000000 0.003022261 2 8 0.002343495 -0.000000000 -0.006600891 3 1 -0.002313825 0.000000000 0.003661803 4 1 0.000024738 0.000000000 -0.000083173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600891 RMS 0.002532635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004155574 RMS 0.001992290 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 0.11527 R2 -0.06137 0.09513 R3 0.25439 -0.13196 0.82986 R4 -0.03619 0.02168 0.02398 0.56192 A1 0.00704 -0.00582 0.03979 -0.00222 0.16090 A2 -0.16589 0.14587 -0.44195 0.01824 -0.01942 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40073 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03439 0.15892 0.56189 1.14222 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.91183122D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01288543 RMS(Int)= 0.00009258 Iteration 2 RMS(Cart)= 0.00008723 RMS(Int)= 0.00002103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002103 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.94596 -0.00323 0.00000 0.00000 -0.00000 8.94596 R2 7.41927 0.00020 0.00000 0.02248 0.02252 7.44179 R3 1.83877 -0.00416 0.00000 -0.00893 -0.00889 1.82988 R4 1.82182 0.00000 0.00000 0.00003 0.00003 1.82185 A1 1.78524 -0.00016 0.00000 0.00015 0.00015 1.78539 A2 2.48452 0.00016 0.00000 -0.01568 -0.01564 2.46888 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003083 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.022081 0.001800 NO RMS Displacement 0.012862 0.001200 NO Predicted change in Energy=-1.948852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.041122 -0.000000 -1.327144 2 8 0 -0.119306 -0.000000 3.406210 3 1 0 0.396226 0.000000 2.586519 4 1 0 -1.025980 0.000000 3.078497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.734000 0.000000 3 H 3.938024 0.968332 0.000000 4 H 4.514379 0.964082 1.504896 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.5355497 1.9437485 1.9357009 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.5941771007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5933152681 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006800 -0.000000 0.000374 Rot= 1.000000 -0.000000 -0.000246 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775241085 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000054734 0.000000000 0.002999008 2 8 -0.000004964 0.000000000 -0.002958169 3 1 0.000062060 -0.000000000 -0.000041545 4 1 -0.000002363 -0.000000000 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999008 RMS 0.001216327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165481 RMS 0.000962796 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= -1.96D-05 DEPred=-1.95D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 5.0454D-01 8.6482D-02 Trust test= 1.01D+00 RLast= 2.88D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11617 R2 -0.06181 0.09513 R3 0.25820 -0.13425 0.84520 R4 -0.03608 0.02157 0.02434 0.56192 A1 0.00721 -0.00592 0.04047 -0.00221 0.16093 A2 -0.16782 0.14736 -0.44909 0.01814 -0.01974 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.40352 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03343 0.15892 0.56188 1.16114 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11773390D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00023672 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.94596 -0.00217 -0.00000 0.00000 0.00000 8.94596 R2 7.44179 -0.00083 0.00012 0.00022 0.00034 7.44213 R3 1.82988 -0.00065 -0.00005 -0.00000 -0.00005 1.82983 R4 1.82185 0.00000 0.00000 0.00000 0.00000 1.82185 A1 1.78539 0.00000 0.00000 0.00000 0.00000 1.78539 A2 2.46888 -0.00083 -0.00008 -0.00023 -0.00032 2.46857 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000409 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.517855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.734 -DE/DX = -0.0022 ! ! R2 R(1,3) 3.938 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9683 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.2951 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.4565 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00859699 RMS(Int)= 0.00526143 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00526141 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00526141 Iteration 1 RMS(Cart)= 0.00237700 RMS(Int)= 0.00145788 Iteration 2 RMS(Cart)= 0.00065838 RMS(Int)= 0.00159730 Iteration 3 RMS(Cart)= 0.00018249 RMS(Int)= 0.00167933 Iteration 4 RMS(Cart)= 0.00005059 RMS(Int)= 0.00170477 Iteration 5 RMS(Cart)= 0.00001403 RMS(Int)= 0.00171202 Iteration 6 RMS(Cart)= 0.00000389 RMS(Int)= 0.00171404 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00171461 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00171476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.037904 -0.000000 -1.337392 2 8 0 -0.118296 -0.000000 3.409927 3 1 0 0.393441 0.000000 2.582473 4 1 0 -1.027422 0.000000 3.089073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.748000 0.000000 3 H 3.943527 0.972911 0.000000 4 H 4.535718 0.964084 1.508475 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 467.6105615 1.9321417 1.9241910 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.5153663046 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5145088186 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004410 -0.000000 -0.009586 Rot= 1.000000 -0.000000 0.000215 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775143108 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000053585 0.000000000 0.002989329 2 8 0.002347298 0.000000000 -0.006529206 3 1 -0.002319338 -0.000000000 0.003622169 4 1 0.000025625 -0.000000000 -0.000082291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529206 RMS 0.002509750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004127841 RMS 0.001975746 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 0.11617 R2 -0.06181 0.09513 R3 0.25820 -0.13425 0.84520 R4 -0.03608 0.02157 0.02434 0.56192 A1 0.00721 -0.00592 0.04047 -0.00221 0.16093 A2 -0.16782 0.14736 -0.44909 0.01814 -0.01974 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.40352 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03353 0.15892 0.56188 1.16092 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.85149964D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01297861 RMS(Int)= 0.00009412 Iteration 2 RMS(Cart)= 0.00008860 RMS(Int)= 0.00002130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002130 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.97242 -0.00319 0.00000 0.00000 -0.00000 8.97242 R2 7.45219 0.00020 0.00000 0.02265 0.02269 7.47488 R3 1.83853 -0.00413 0.00000 -0.00886 -0.00882 1.82971 R4 1.82185 0.00000 0.00000 0.00003 0.00003 1.82188 A1 1.78539 -0.00016 0.00000 0.00015 0.00015 1.78554 A2 2.47812 0.00016 0.00000 -0.01580 -0.01576 2.46236 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003075 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.022247 0.001800 NO RMS Displacement 0.012955 0.001200 NO Predicted change in Energy=-1.918675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.042488 -0.000000 -1.337120 2 8 0 -0.121073 -0.000000 3.410229 3 1 0 0.399243 0.000000 2.593672 4 1 0 -1.025864 0.000000 3.077301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.748000 0.000000 3 H 3.955534 0.968243 0.000000 4 H 4.522625 0.964100 1.504934 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 466.6883585 1.9322961 1.9243286 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.5359140209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.5350576391 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006842 -0.000000 0.000377 Rot= 1.000000 -0.000000 -0.000244 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775162454 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000053978 0.000000000 0.002966634 2 8 -0.000004138 0.000000000 -0.002927170 3 1 0.000060548 -0.000000000 -0.000040130 4 1 -0.000002431 -0.000000000 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966634 RMS 0.001203379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144990 RMS 0.000953070 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= -1.93D-05 DEPred=-1.92D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.7008D-02 Trust test= 1.01D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11704 R2 -0.06222 0.09511 R3 0.26196 -0.13646 0.86053 R4 -0.03597 0.02146 0.02470 0.56192 A1 0.00738 -0.00601 0.04115 -0.00219 0.16096 A2 -0.16969 0.14878 -0.45610 0.01804 -0.02005 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.40625 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03260 0.15891 0.56187 1.17967 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06226814D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00549. Iteration 1 RMS(Cart)= 0.00023581 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.97242 -0.00214 -0.00000 0.00000 0.00000 8.97242 R2 7.47488 -0.00081 0.00012 0.00022 0.00035 7.47522 R3 1.82971 -0.00064 -0.00005 -0.00000 -0.00005 1.82967 R4 1.82188 0.00000 0.00000 0.00000 0.00000 1.82189 A1 1.78554 0.00000 0.00000 0.00000 0.00000 1.78554 A2 2.46236 -0.00083 -0.00009 -0.00023 -0.00031 2.46204 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 0.000031 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.288476D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.748 -DE/DX = -0.0021 ! ! R2 R(1,3) 3.9555 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9682 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3038 -DE/DX = 0.0 ! ! A2 A(1,3,2) 141.0826 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862499 RMS(Int)= 0.00525280 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00525278 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00525278 Iteration 1 RMS(Cart)= 0.00237698 RMS(Int)= 0.00145073 Iteration 2 RMS(Cart)= 0.00065622 RMS(Int)= 0.00158920 Iteration 3 RMS(Cart)= 0.00018130 RMS(Int)= 0.00167039 Iteration 4 RMS(Cart)= 0.00005010 RMS(Int)= 0.00169548 Iteration 5 RMS(Cart)= 0.00001384 RMS(Int)= 0.00170261 Iteration 6 RMS(Cart)= 0.00000383 RMS(Int)= 0.00170459 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00170514 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00170529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.039268 -0.000000 -1.347373 2 8 0 -0.120037 -0.000000 3.413942 3 1 0 0.396462 0.000000 2.589601 4 1 0 -1.027339 0.000000 3.087911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.762000 0.000000 3 H 3.961013 0.972785 0.000000 4 H 4.544010 0.964102 1.508484 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 466.7444443 1.9207918 1.9129196 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.4575931383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.4567410299 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004417 -0.000000 -0.009593 Rot= 1.000000 -0.000000 0.000213 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775065626 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052805 0.000000000 0.002956736 2 8 0.002350618 0.000000000 -0.006457404 3 1 -0.002324330 -0.000000000 0.003582061 4 1 0.000026518 -0.000000000 -0.000081392 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457404 RMS 0.002486791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099765 RMS 0.001959135 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 0.11704 R2 -0.06222 0.09511 R3 0.26196 -0.13646 0.86053 R4 -0.03597 0.02146 0.02470 0.56192 A1 0.00738 -0.00601 0.04115 -0.00219 0.16096 A2 -0.16969 0.14878 -0.45610 0.01804 -0.02005 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.40625 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03270 0.15891 0.56187 1.17946 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.79155591D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01306830 RMS(Int)= 0.00009562 Iteration 2 RMS(Cart)= 0.00008994 RMS(Int)= 0.00002155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002155 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99888 -0.00316 0.00000 0.00000 -0.00000 8.99888 R2 7.48523 0.00020 0.00000 0.02282 0.02286 7.50809 R3 1.83830 -0.00410 0.00000 -0.00878 -0.00875 1.82955 R4 1.82189 0.00000 0.00000 0.00003 0.00003 1.82192 A1 1.78554 -0.00016 0.00000 0.00015 0.00015 1.78569 A2 2.47164 0.00016 0.00000 -0.01592 -0.01588 2.45577 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.022405 0.001800 NO RMS Displacement 0.013044 0.001200 NO Predicted change in Energy=-1.888703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.043872 -0.000000 -1.347099 2 8 0 -0.122861 -0.000000 3.414245 3 1 0 0.402270 0.000000 2.600882 4 1 0 -1.025719 0.000000 3.076055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.762000 0.000000 3 H 3.973109 0.968155 0.000000 4 H 4.530818 0.964118 1.504972 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.8462641 1.9209439 1.9130553 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.4780002691 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.4771492386 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006881 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000242 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775084672 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000053296 0.000000000 0.002934472 2 8 -0.000003747 0.000000000 -0.002896004 3 1 0.000059531 -0.000000000 -0.000039107 4 1 -0.000002488 -0.000000000 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934472 RMS 0.001190445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002124564 RMS 0.000943389 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= -1.90D-05 DEPred=-1.89D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7523D-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 0.11789 R2 -0.06262 0.09507 R3 0.26568 -0.13863 0.87590 R4 -0.03586 0.02135 0.02508 0.56192 A1 0.00755 -0.00611 0.04184 -0.00217 0.16099 A2 -0.17152 0.15016 -0.46304 0.01794 -0.02037 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40893 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03180 0.15891 0.56186 1.19814 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02233432D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00566. Iteration 1 RMS(Cart)= 0.00023594 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.99888 -0.00212 -0.00000 0.00000 0.00000 8.99888 R2 7.50809 -0.00080 0.00013 0.00022 0.00035 7.50844 R3 1.82955 -0.00063 -0.00005 -0.00000 -0.00005 1.82950 R4 1.82192 0.00000 0.00000 0.00000 0.00000 1.82192 A1 1.78569 0.00000 0.00000 0.00000 0.00000 1.78570 A2 2.45577 -0.00082 -0.00009 -0.00022 -0.00031 2.45545 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.131956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.762 -DE/DX = -0.0021 ! ! R2 R(1,3) 3.9731 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9682 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3127 -DE/DX = 0.0 ! ! A2 A(1,3,2) 140.7051 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00865290 RMS(Int)= 0.00524407 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00524405 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00524405 Iteration 1 RMS(Cart)= 0.00237680 RMS(Int)= 0.00144352 Iteration 2 RMS(Cart)= 0.00065401 RMS(Int)= 0.00158103 Iteration 3 RMS(Cart)= 0.00018009 RMS(Int)= 0.00166138 Iteration 4 RMS(Cart)= 0.00004960 RMS(Int)= 0.00168612 Iteration 5 RMS(Cart)= 0.00001366 RMS(Int)= 0.00169312 Iteration 6 RMS(Cart)= 0.00000376 RMS(Int)= 0.00169506 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00169560 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00169575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.040652 -0.000000 -1.357357 2 8 0 -0.121800 -0.000000 3.417954 3 1 0 0.399496 0.000000 2.596787 4 1 0 -1.027227 0.000000 3.086698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.776000 0.000000 3 H 3.978566 0.972659 0.000000 4 H 4.552247 0.964121 1.508493 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 465.8829220 1.9095409 1.9017461 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.4001682987 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.3993214695 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004424 -0.000000 -0.009600 Rot= 1.000000 -0.000000 0.000210 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774988989 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052107 0.000000000 0.002924317 2 8 0.002353176 0.000000000 -0.006385101 3 1 -0.002328468 -0.000000000 0.003541258 4 1 0.000027398 -0.000000000 -0.000080473 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385101 RMS 0.002463581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004070977 RMS 0.001942312 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 0.11789 R2 -0.06262 0.09507 R3 0.26568 -0.13863 0.87590 R4 -0.03586 0.02135 0.02508 0.56192 A1 0.00755 -0.00611 0.04184 -0.00217 0.16099 A2 -0.17152 0.15016 -0.46304 0.01794 -0.02037 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40893 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03189 0.15891 0.56186 1.19795 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.73203597D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01315627 RMS(Int)= 0.00009710 Iteration 2 RMS(Cart)= 0.00009127 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002179 Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.02533 -0.00312 0.00000 0.00000 -0.00000 9.02533 R2 7.51840 0.00020 0.00000 0.02299 0.02303 7.54143 R3 1.83806 -0.00407 0.00000 -0.00871 -0.00868 1.82938 R4 1.82192 0.00000 0.00000 0.00003 0.00003 1.82195 A1 1.78570 -0.00015 0.00000 0.00015 0.00015 1.78585 A2 2.46510 0.00016 0.00000 -0.01603 -0.01599 2.44912 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.022559 0.001800 NO RMS Displacement 0.013131 0.001200 NO Predicted change in Energy=-1.858949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.045277 -0.000000 -1.357083 2 8 0 -0.124671 -0.000000 3.418256 3 1 0 0.405308 0.000000 2.608149 4 1 0 -1.025543 0.000000 3.074760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.776000 0.000000 3 H 3.990751 0.968066 0.000000 4 H 4.538960 0.964137 1.505012 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 465.0098651 1.9096904 1.9018798 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.4204345013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.4195887236 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006919 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000239 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.775007736 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052719 0.000000000 0.002902371 2 8 -0.000004043 0.000000000 -0.002864273 3 1 0.000059327 -0.000000000 -0.000038722 4 1 -0.000002566 -0.000000000 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902371 RMS 0.001177414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104059 RMS 0.000933690 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= -1.87D-05 DEPred=-1.86D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.0454D-01 8.8037D-02 Trust test= 1.01D+00 RLast= 2.93D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11874 R2 -0.06300 0.09501 R3 0.26942 -0.14079 0.89147 R4 -0.03574 0.02124 0.02547 0.56192 A1 0.00771 -0.00621 0.04255 -0.00215 0.16103 A2 -0.17333 0.15150 -0.46998 0.01783 -0.02068 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.41160 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03100 0.15891 0.56185 1.21674 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00483083D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00582. Iteration 1 RMS(Cart)= 0.00023771 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.02533 -0.00210 -0.00000 0.00000 0.00000 9.02533 R2 7.54143 -0.00079 0.00013 0.00022 0.00035 7.54178 R3 1.82938 -0.00061 -0.00005 -0.00000 -0.00005 1.82933 R4 1.82195 0.00000 0.00000 0.00000 0.00000 1.82196 A1 1.78585 0.00000 0.00000 0.00000 0.00001 1.78585 A2 2.44912 -0.00082 -0.00009 -0.00022 -0.00032 2.44880 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-3.077515D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.776 -DE/DX = -0.0021 ! ! R2 R(1,3) 3.9908 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9681 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9641 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3215 -DE/DX = 0.0 ! ! A2 A(1,3,2) 140.324 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00868072 RMS(Int)= 0.00523524 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00523522 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00523522 Iteration 1 RMS(Cart)= 0.00237648 RMS(Int)= 0.00143625 Iteration 2 RMS(Cart)= 0.00065173 RMS(Int)= 0.00157280 Iteration 3 RMS(Cart)= 0.00017886 RMS(Int)= 0.00165230 Iteration 4 RMS(Cart)= 0.00004909 RMS(Int)= 0.00167669 Iteration 5 RMS(Cart)= 0.00001348 RMS(Int)= 0.00168357 Iteration 6 RMS(Cart)= 0.00000370 RMS(Int)= 0.00168547 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00168599 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00168614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.042055 0.000000 -1.367345 2 8 0 -0.123584 -0.000000 3.421961 3 1 0 0.402542 -0.000000 2.604031 4 1 0 -1.027085 0.000000 3.085434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.790000 0.000000 3 H 3.996185 0.972532 0.000000 4 H 4.560430 0.964139 1.508503 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 465.0264741 1.8983877 1.8906694 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.3430902579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.3422486106 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004429 0.000000 -0.009606 Rot= 1.000000 0.000000 0.000208 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774913201 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051519 -0.000000000 0.002891933 2 8 0.002354692 -0.000000000 -0.006311944 3 1 -0.002331459 0.000000000 0.003499536 4 1 0.000028285 0.000000000 -0.000079525 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311944 RMS 0.002439958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004041133 RMS 0.001925139 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 0.11874 R2 -0.06300 0.09501 R3 0.26942 -0.14079 0.89147 R4 -0.03574 0.02124 0.02547 0.56192 A1 0.00771 -0.00621 0.04255 -0.00215 0.16103 A2 -0.17333 0.15150 -0.46998 0.01783 -0.02068 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.41160 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03110 0.15891 0.56185 1.21656 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.67288800D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01324466 RMS(Int)= 0.00009861 Iteration 2 RMS(Cart)= 0.00009261 RMS(Int)= 0.00002203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002203 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000606 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05179 -0.00309 0.00000 0.00000 -0.00000 9.05179 R2 7.55170 0.00019 0.00000 0.02316 0.02320 7.57489 R3 1.83782 -0.00404 0.00000 -0.00864 -0.00861 1.82921 R4 1.82196 0.00000 0.00000 0.00003 0.00003 1.82199 A1 1.78585 -0.00015 0.00000 0.00015 0.00015 1.78600 A2 2.45850 0.00016 0.00000 -0.01614 -0.01610 2.44240 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.022712 0.001800 NO RMS Displacement 0.013219 0.001200 NO Predicted change in Energy=-1.829387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.046701 0.000000 -1.367072 2 8 0 -0.126502 0.000000 3.422263 3 1 0 0.408357 -0.000000 2.615476 4 1 0 -1.025335 -0.000000 3.073415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.790000 0.000000 3 H 4.008461 0.967977 0.000000 4 H 4.547048 0.964155 1.505052 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 464.1793211 1.8985345 1.8908010 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.3632151012 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.3623744789 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006958 0.000000 0.000376 Rot= 1.000000 0.000000 -0.000237 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774931652 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052268 -0.000000000 0.002870222 2 8 -0.000005264 -0.000000000 -0.002831690 3 1 0.000060172 0.000000000 -0.000039164 4 1 -0.000002639 0.000000000 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002870222 RMS 0.001164208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002083365 RMS 0.000923931 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= -1.85D-05 DEPred=-1.83D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8560D-02 Trust test= 1.01D+00 RLast= 2.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11960 R2 -0.06340 0.09496 R3 0.27323 -0.14298 0.90741 R4 -0.03562 0.02112 0.02587 0.56192 A1 0.00789 -0.00631 0.04327 -0.00214 0.16106 A2 -0.17515 0.15285 -0.47702 0.01772 -0.02100 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41429 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.03022 0.15890 0.56184 1.23571 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01454400D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00597. Iteration 1 RMS(Cart)= 0.00024161 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.05179 -0.00208 -0.00000 0.00000 0.00000 9.05179 R2 7.57489 -0.00078 0.00014 0.00022 0.00036 7.57526 R3 1.82921 -0.00060 -0.00005 -0.00000 -0.00005 1.82916 R4 1.82199 0.00000 0.00000 0.00000 0.00000 1.82199 A1 1.78600 0.00000 0.00000 0.00000 0.00001 1.78601 A2 2.44240 -0.00082 -0.00010 -0.00022 -0.00032 2.44208 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 0.000031 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.146104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.79 -DE/DX = -0.0021 ! ! R2 R(1,3) 4.0085 -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) 102.3305 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.9391 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870845 RMS(Int)= 0.00522630 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00522628 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00522628 Iteration 1 RMS(Cart)= 0.00237599 RMS(Int)= 0.00142892 Iteration 2 RMS(Cart)= 0.00064938 RMS(Int)= 0.00156450 Iteration 3 RMS(Cart)= 0.00017761 RMS(Int)= 0.00164315 Iteration 4 RMS(Cart)= 0.00004859 RMS(Int)= 0.00166719 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.00167395 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00167581 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00167632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.043481 0.000000 -1.377336 2 8 0 -0.125391 0.000000 3.425965 3 1 0 0.405601 -0.000000 2.611337 4 1 0 -1.026912 -0.000000 3.084116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.804000 0.000000 3 H 4.013875 0.972405 0.000000 4 H 4.568555 0.964158 1.508513 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 464.1752326 1.8873314 1.8796886 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.2863594025 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.2855228408 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004433 -0.000000 -0.009611 Rot= 1.000000 -0.000000 0.000205 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774838273 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051061 -0.000000000 0.002859485 2 8 0.002354916 -0.000000000 -0.006237562 3 1 -0.002333013 0.000000000 0.003456620 4 1 0.000029158 0.000000000 -0.000078543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006237562 RMS 0.002415751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004009871 RMS 0.001907478 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 0.11960 R2 -0.06340 0.09496 R3 0.27323 -0.14298 0.90741 R4 -0.03562 0.02112 0.02587 0.56192 A1 0.00789 -0.00631 0.04327 -0.00214 0.16106 A2 -0.17515 0.15285 -0.47702 0.01772 -0.02100 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41429 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.03032 0.15891 0.56184 1.23555 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.61381449D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01333536 RMS(Int)= 0.00010016 Iteration 2 RMS(Cart)= 0.00009400 RMS(Int)= 0.00002228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002228 Iteration 1 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.07824 -0.00305 0.00000 0.00000 0.00000 9.07824 R2 7.58512 0.00019 0.00000 0.02333 0.02338 7.60850 R3 1.83758 -0.00401 0.00000 -0.00857 -0.00854 1.82904 R4 1.82199 0.00000 0.00000 0.00003 0.00003 1.82203 A1 1.78601 -0.00015 0.00000 0.00015 0.00015 1.78616 A2 2.45182 0.00016 0.00000 -0.01625 -0.01621 2.43561 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.022868 0.001800 NO RMS Displacement 0.013309 0.001200 NO Predicted change in Energy=-1.799694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.048147 -0.000000 -1.377065 2 8 0 -0.128357 -0.000000 3.426265 3 1 0 0.411417 0.000000 2.622866 4 1 0 -1.025095 0.000000 3.072015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.804000 0.000000 3 H 4.026245 0.967887 0.000000 4 H 4.555078 0.964174 1.505092 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 463.3544676 1.8874752 1.8798178 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.3063398494 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.3055042864 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006998 -0.000000 0.000374 Rot= 1.000000 -0.000000 -0.000235 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774856425 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051956 0.000000000 0.002837959 2 8 -0.000007482 0.000000000 -0.002798156 3 1 0.000062160 -0.000000000 -0.000040464 4 1 -0.000002723 -0.000000000 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837959 RMS 0.001150795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002062444 RMS 0.000914095 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= -1.82D-05 DEPred=-1.80D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9103D-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 0.12050 R2 -0.06381 0.09491 R3 0.27718 -0.14525 0.92398 R4 -0.03550 0.02100 0.02628 0.56192 A1 0.00807 -0.00641 0.04403 -0.00212 0.16109 A2 -0.17701 0.15423 -0.48427 0.01760 -0.02133 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.41706 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02945 0.15890 0.56183 1.25536 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05133959D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00608. Iteration 1 RMS(Cart)= 0.00024735 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 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 9.07824 -0.00206 0.00000 0.00000 0.00000 9.07824 R2 7.60850 -0.00077 0.00014 0.00023 0.00037 7.60887 R3 1.82904 -0.00059 -0.00005 -0.00000 -0.00005 1.82899 R4 1.82203 0.00000 0.00000 0.00000 0.00000 1.82203 A1 1.78616 0.00000 0.00000 0.00000 0.00001 1.78617 A2 2.43561 -0.00081 -0.00010 -0.00023 -0.00033 2.43528 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-3.332246D-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) 4.0262 -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) 102.3395 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.5501 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00873610 RMS(Int)= 0.00521725 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00521723 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00521723 Iteration 1 RMS(Cart)= 0.00237535 RMS(Int)= 0.00142153 Iteration 2 RMS(Cart)= 0.00064697 RMS(Int)= 0.00155612 Iteration 3 RMS(Cart)= 0.00017634 RMS(Int)= 0.00163392 Iteration 4 RMS(Cart)= 0.00004807 RMS(Int)= 0.00165761 Iteration 5 RMS(Cart)= 0.00001311 RMS(Int)= 0.00166424 Iteration 6 RMS(Cart)= 0.00000357 RMS(Int)= 0.00166607 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00166656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.044928 -0.000000 -1.387332 2 8 0 -0.127221 -0.000000 3.429964 3 1 0 0.408674 0.000000 2.618708 4 1 0 -1.026706 0.000000 3.082742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.818000 0.000000 3 H 4.031639 0.972276 0.000000 4 H 4.576620 0.964177 1.508524 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 463.3290475 1.8763703 1.8688021 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.2299695523 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.2291379813 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004436 0.000000 -0.009616 Rot= 1.000000 0.000000 0.000203 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774764206 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050742 0.000000000 0.002826920 2 8 0.002353918 0.000000000 -0.006162073 3 1 -0.002333193 -0.000000000 0.003412681 4 1 0.000030016 -0.000000000 -0.000077528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006162073 RMS 0.002391011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003977303 RMS 0.001889366 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 0.12050 R2 -0.06381 0.09491 R3 0.27718 -0.14525 0.92398 R4 -0.03550 0.02100 0.02628 0.56192 A1 0.00807 -0.00641 0.04403 -0.00212 0.16109 A2 -0.17701 0.15423 -0.48427 0.01760 -0.02133 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.41706 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02954 0.15890 0.56183 1.25523 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.55529441D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01343192 RMS(Int)= 0.00010183 Iteration 2 RMS(Cart)= 0.00009548 RMS(Int)= 0.00002254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002254 Iteration 1 RMS(Cart)= 0.00001055 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10470 -0.00301 0.00000 0.00000 0.00000 9.10470 R2 7.61869 0.00019 0.00000 0.02352 0.02356 7.64226 R3 1.83734 -0.00398 0.00000 -0.00850 -0.00847 1.82887 R4 1.82203 -0.00000 0.00000 0.00003 0.00003 1.82206 A1 1.78617 -0.00015 0.00000 0.00015 0.00015 1.78632 A2 2.44507 0.00016 0.00000 -0.01638 -0.01633 2.42874 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003024 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.023034 0.001800 NO RMS Displacement 0.013406 0.001200 NO Predicted change in Energy=-1.770449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.049618 0.000000 -1.387062 2 8 0 -0.130238 0.000000 3.430263 3 1 0 0.414494 -0.000000 2.630327 4 1 0 -1.024820 -0.000000 3.070553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.818000 0.000000 3 H 4.044109 0.967797 0.000000 4 H 4.563042 0.964193 1.505132 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 462.5347889 1.8765114 1.8689291 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.2498072938 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.2489766954 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007041 0.000000 0.000371 Rot= 1.000000 0.000000 -0.000233 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774782064 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051778 -0.000000000 0.002805568 2 8 -0.000010838 -0.000000000 -0.002763475 3 1 0.000065447 0.000000000 -0.000042803 4 1 -0.000002831 0.000000000 0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002805568 RMS 0.001137136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041237 RMS 0.000904162 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= -1.79D-05 DEPred=-1.77D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-02 DXNew= 5.0454D-01 8.9685D-02 Trust test= 1.01D+00 RLast= 2.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12146 R2 -0.06427 0.09489 R3 0.28134 -0.14765 0.94139 R4 -0.03538 0.02088 0.02672 0.56192 A1 0.00826 -0.00652 0.04482 -0.00210 0.16113 A2 -0.17895 0.15566 -0.49185 0.01748 -0.02168 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41994 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02867 0.15890 0.56181 1.27599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12399550D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00620. Iteration 1 RMS(Cart)= 0.00025626 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.10470 -0.00204 0.00000 0.00000 0.00000 9.10470 R2 7.64226 -0.00076 0.00015 0.00024 0.00039 7.64265 R3 1.82887 -0.00057 -0.00005 -0.00000 -0.00005 1.82882 R4 1.82206 0.00000 0.00000 0.00000 0.00000 1.82206 A1 1.78632 0.00000 0.00000 0.00000 0.00001 1.78633 A2 2.42874 -0.00081 -0.00010 -0.00024 -0.00034 2.42840 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.684513D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.818 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0441 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9678 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3487 -DE/DX = 0.0 ! ! A2 A(1,3,2) 139.1564 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876368 RMS(Int)= 0.00520808 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00520806 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00520806 Iteration 1 RMS(Cart)= 0.00237454 RMS(Int)= 0.00141406 Iteration 2 RMS(Cart)= 0.00064449 RMS(Int)= 0.00154767 Iteration 3 RMS(Cart)= 0.00017505 RMS(Int)= 0.00162461 Iteration 4 RMS(Cart)= 0.00004755 RMS(Int)= 0.00164795 Iteration 5 RMS(Cart)= 0.00001292 RMS(Int)= 0.00165446 Iteration 6 RMS(Cart)= 0.00000351 RMS(Int)= 0.00165624 Iteration 7 RMS(Cart)= 0.00000095 RMS(Int)= 0.00165672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.046402 0.000000 -1.397332 2 8 0 -0.129079 -0.000000 3.433961 3 1 0 0.411765 -0.000000 2.626151 4 1 0 -1.026467 0.000000 3.081302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.832000 0.000000 3 H 4.049485 0.972146 0.000000 4 H 4.584614 0.964196 1.508534 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 462.4872379 1.8655037 1.8580091 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.1739224088 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.1730957350 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004438 -0.000000 -0.009619 Rot= 1.000000 -0.000000 0.000200 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774691016 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050554 -0.000000000 0.002794237 2 8 0.002351369 -0.000000000 -0.006084964 3 1 -0.002331668 0.000000000 0.003367200 4 1 0.000030854 0.000000000 -0.000076472 ------------------------------------------------------------------- Cartesian Forces: Max 0.006084964 RMS 0.002365508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003942926 RMS 0.001870615 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 0.12146 R2 -0.06427 0.09489 R3 0.28134 -0.14765 0.94139 R4 -0.03538 0.02088 0.02672 0.56192 A1 0.00826 -0.00652 0.04482 -0.00210 0.16113 A2 -0.17895 0.15566 -0.49185 0.01748 -0.02168 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41994 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02876 0.15890 0.56182 1.27587 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.49623946D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01353439 RMS(Int)= 0.00010360 Iteration 2 RMS(Cart)= 0.00009706 RMS(Int)= 0.00002283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002283 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.13116 -0.00298 0.00000 0.00000 0.00000 9.13116 R2 7.65242 0.00018 0.00000 0.02372 0.02376 7.67618 R3 1.83709 -0.00394 0.00000 -0.00843 -0.00839 1.82870 R4 1.82207 -0.00000 0.00000 0.00003 0.00003 1.82210 A1 1.78633 -0.00015 0.00000 0.00015 0.00015 1.78648 A2 2.43823 0.00016 0.00000 -0.01651 -0.01646 2.42177 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.023208 0.001800 NO RMS Displacement 0.013508 0.001200 NO Predicted change in Energy=-1.740931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.051116 -0.000000 -1.397062 2 8 0 -0.132148 -0.000000 3.434258 3 1 0 0.417591 0.000000 2.637866 4 1 0 -1.024508 0.000000 3.069021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.832000 0.000000 3 H 4.062060 0.967705 0.000000 4 H 4.570929 0.964212 1.505172 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.7195639 1.8656422 1.8581341 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.1936141088 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.1927883815 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007087 -0.000000 0.000369 Rot= 1.000000 -0.000000 -0.000230 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774708577 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051721 0.000000000 0.002773084 2 8 -0.000015244 0.000000000 -0.002727818 3 1 0.000069920 -0.000000000 -0.000046045 4 1 -0.000002954 -0.000000000 0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002773084 RMS 0.001123273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002019805 RMS 0.000894159 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= -1.76D-05 DEPred=-1.74D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 5.0454D-01 9.0305D-02 Trust test= 1.01D+00 RLast= 3.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12248 R2 -0.06478 0.09490 R3 0.28577 -0.15024 0.95988 R4 -0.03525 0.02075 0.02718 0.56192 A1 0.00846 -0.00664 0.04566 -0.00208 0.16117 A2 -0.18100 0.15717 -0.49987 0.01735 -0.02204 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.42299 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02789 0.15889 0.56180 1.29789 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22919467D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00633. Iteration 1 RMS(Cart)= 0.00026761 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.13116 -0.00202 0.00000 0.00000 0.00000 9.13116 R2 7.67618 -0.00075 0.00015 0.00026 0.00041 7.67659 R3 1.82870 -0.00055 -0.00005 -0.00000 -0.00005 1.82864 R4 1.82210 0.00000 0.00000 0.00000 0.00000 1.82210 A1 1.78648 0.00000 0.00000 0.00000 0.00001 1.78649 A2 2.42177 -0.00081 -0.00010 -0.00025 -0.00035 2.42142 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-4.184455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.832 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0621 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9677 -DE/DX = -0.0006 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3578 -DE/DX = 0.0 ! ! A2 A(1,3,2) 138.7573 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00879123 RMS(Int)= 0.00519878 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00519875 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00519875 Iteration 1 RMS(Cart)= 0.00237356 RMS(Int)= 0.00140650 Iteration 2 RMS(Cart)= 0.00064193 RMS(Int)= 0.00153911 Iteration 3 RMS(Cart)= 0.00017373 RMS(Int)= 0.00161519 Iteration 4 RMS(Cart)= 0.00004703 RMS(Int)= 0.00163818 Iteration 5 RMS(Cart)= 0.00001273 RMS(Int)= 0.00164457 Iteration 6 RMS(Cart)= 0.00000345 RMS(Int)= 0.00164631 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00164679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.047904 0.000000 -1.407334 2 8 0 -0.130966 -0.000000 3.437954 3 1 0 0.414879 -0.000000 2.633673 4 1 0 -1.026191 0.000000 3.079789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.846000 0.000000 3 H 4.067420 0.972015 0.000000 4 H 4.592528 0.964215 1.508543 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 461.6491716 1.8547306 1.8473088 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.1182145079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.1173926392 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004437 0.000000 -0.009622 Rot= 1.000000 0.000000 0.000198 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774618709 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050482 0.000000000 0.002761483 2 8 0.002347394 -0.000000000 -0.006006415 3 1 -0.002328580 0.000000000 0.003320306 4 1 0.000031667 0.000000000 -0.000075375 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006415 RMS 0.002339320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906903 RMS 0.001851287 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 0.12248 R2 -0.06478 0.09490 R3 0.28577 -0.15024 0.95988 R4 -0.03525 0.02075 0.02718 0.56192 A1 0.00846 -0.00664 0.04566 -0.00208 0.16117 A2 -0.18100 0.15717 -0.49987 0.01735 -0.02204 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.42299 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02798 0.15890 0.56180 1.29779 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.43675077D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01364476 RMS(Int)= 0.00010552 Iteration 2 RMS(Cart)= 0.00009877 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Iteration 1 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.15761 -0.00294 0.00000 0.00000 0.00000 9.15761 R2 7.68631 0.00018 0.00000 0.02393 0.02397 7.71029 R3 1.83684 -0.00391 0.00000 -0.00836 -0.00832 1.82852 R4 1.82210 -0.00000 0.00000 0.00003 0.00003 1.82213 A1 1.78649 -0.00015 0.00000 0.00015 0.00015 1.78664 A2 2.43130 0.00015 0.00000 -0.01664 -0.01660 2.41470 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002993 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.023396 0.001800 NO RMS Displacement 0.013617 0.001200 NO Predicted change in Energy=-1.711187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.052646 0.000000 -1.407066 2 8 0 -0.134090 0.000000 3.438249 3 1 0 0.420712 -0.000000 2.645490 4 1 0 -1.024158 -0.000000 3.067408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.846000 0.000000 3 H 4.080107 0.967612 0.000000 4 H 4.578728 0.964232 1.505213 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 460.9080248 1.8548665 1.8474317 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.1377568667 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.1369359184 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007139 0.000000 0.000366 Rot= 1.000000 0.000000 -0.000228 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774635971 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051758 -0.000000000 0.002740590 2 8 -0.000020565 -0.000000000 -0.002691392 3 1 0.000075422 0.000000000 -0.000050058 4 1 -0.000003099 0.000000000 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002740590 RMS 0.001109269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998229 RMS 0.000884123 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= -1.73D-05 DEPred=-1.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 5.0454D-01 9.0975D-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 0.12360 R2 -0.06535 0.09496 R3 0.29054 -0.15306 0.97970 R4 -0.03511 0.02062 0.02767 0.56192 A1 0.00868 -0.00677 0.04656 -0.00205 0.16121 A2 -0.18319 0.15879 -0.50845 0.01721 -0.02243 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42623 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02710 0.15889 0.56179 1.32135 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36502754D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00646. Iteration 1 RMS(Cart)= 0.00028111 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.15761 -0.00200 0.00000 0.00000 0.00000 9.15761 R2 7.71029 -0.00074 0.00015 0.00027 0.00043 7.71071 R3 1.82852 -0.00053 -0.00005 -0.00000 -0.00005 1.82847 R4 1.82213 0.00000 0.00000 0.00000 0.00000 1.82214 A1 1.78664 0.00000 0.00000 0.00000 0.00001 1.78665 A2 2.41470 -0.00081 -0.00011 -0.00026 -0.00037 2.41433 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-4.824333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.846 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0801 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9676 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9642 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.367 -DE/DX = 0.0 ! ! A2 A(1,3,2) 138.352 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00881878 RMS(Int)= 0.00518932 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00518930 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00518930 Iteration 1 RMS(Cart)= 0.00237241 RMS(Int)= 0.00139885 Iteration 2 RMS(Cart)= 0.00063930 RMS(Int)= 0.00153045 Iteration 3 RMS(Cart)= 0.00017239 RMS(Int)= 0.00160567 Iteration 4 RMS(Cart)= 0.00004650 RMS(Int)= 0.00162830 Iteration 5 RMS(Cart)= 0.00001254 RMS(Int)= 0.00163457 Iteration 6 RMS(Cart)= 0.00000338 RMS(Int)= 0.00163627 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00163673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.049439 0.000000 -1.417339 2 8 0 -0.132886 0.000000 3.441944 3 1 0 0.418020 -0.000000 2.641283 4 1 0 -1.025877 0.000000 3.078193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.860000 0.000000 3 H 4.085453 0.971883 0.000000 4 H 4.600352 0.964235 1.508552 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 460.8141027 1.8440501 1.8367001 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.0628427744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0620256197 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004436 -0.000000 -0.009624 Rot= 1.000000 -0.000000 0.000195 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774547289 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050497 -0.000000000 0.002728754 2 8 0.002342090 -0.000000000 -0.005926543 3 1 -0.002324049 0.000000000 0.003272025 4 1 0.000032457 0.000000000 -0.000074237 ------------------------------------------------------------------- Cartesian Forces: Max 0.005926543 RMS 0.002312500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003869334 RMS 0.001831426 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 0.12360 R2 -0.06535 0.09496 R3 0.29054 -0.15306 0.97970 R4 -0.03511 0.02062 0.02767 0.56192 A1 0.00868 -0.00677 0.04656 -0.00205 0.16121 A2 -0.18319 0.15879 -0.50845 0.01721 -0.02243 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42623 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02718 0.15889 0.56179 1.32127 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.37658686D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01376383 RMS(Int)= 0.00010760 Iteration 2 RMS(Cart)= 0.00010062 RMS(Int)= 0.00002353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002353 Iteration 1 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000645 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00290 0.00000 0.00000 0.00000 9.18407 R2 7.72039 0.00017 0.00000 0.02416 0.02420 7.74459 R3 1.83659 -0.00387 0.00000 -0.00828 -0.00824 1.82835 R4 1.82214 -0.00000 0.00000 0.00003 0.00003 1.82217 A1 1.78665 -0.00015 0.00000 0.00015 0.00015 1.78680 A2 2.42425 0.00015 0.00000 -0.01680 -0.01675 2.40750 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002975 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.023597 0.001800 NO RMS Displacement 0.013736 0.001200 NO Predicted change in Energy=-1.681097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.054212 -0.000000 -1.417072 2 8 0 -0.136069 -0.000000 3.442239 3 1 0 0.423864 0.000000 2.653209 4 1 0 -1.023765 0.000000 3.065706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.860000 0.000000 3 H 4.098260 0.967520 0.000000 4 H 4.586429 0.964252 1.505253 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 460.0994429 1.8441835 1.8368211 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.0822315406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0814152806 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007195 -0.000000 0.000364 Rot= 1.000000 -0.000000 -0.000226 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774564248 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051856 0.000000000 0.002708211 2 8 -0.000026590 0.000000000 -0.002654507 3 1 0.000081714 -0.000000000 -0.000054652 4 1 -0.000003268 -0.000000000 0.000000949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002708211 RMS 0.001095212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976627 RMS 0.000874106 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= -1.70D-05 DEPred=-1.68D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 5.0454D-01 9.1699D-02 Trust test= 1.01D+00 RLast= 3.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12482 R2 -0.06600 0.09506 R3 0.29570 -0.15616 1.00102 R4 -0.03496 0.02048 0.02819 0.56192 A1 0.00891 -0.00690 0.04752 -0.00203 0.16125 A2 -0.18553 0.16054 -0.51764 0.01707 -0.02284 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42971 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02629 0.15889 0.56177 1.34659 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52665018D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00660. Iteration 1 RMS(Cart)= 0.00029626 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.18407 -0.00198 0.00000 0.00000 0.00000 9.18407 R2 7.74459 -0.00072 0.00016 0.00029 0.00045 7.74504 R3 1.82835 -0.00052 -0.00005 -0.00000 -0.00006 1.82829 R4 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 A1 1.78680 0.00000 0.00000 0.00000 0.00001 1.78681 A2 2.40750 -0.00081 -0.00011 -0.00028 -0.00039 2.40711 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-5.584144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.86 -DE/DX = -0.002 ! ! R2 R(1,3) 4.0983 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9675 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3762 -DE/DX = 0.0 ! ! A2 A(1,3,2) 137.9396 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00884634 RMS(Int)= 0.00517969 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00517967 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00517967 Iteration 1 RMS(Cart)= 0.00237107 RMS(Int)= 0.00139109 Iteration 2 RMS(Cart)= 0.00063658 RMS(Int)= 0.00152167 Iteration 3 RMS(Cart)= 0.00017103 RMS(Int)= 0.00159601 Iteration 4 RMS(Cart)= 0.00004596 RMS(Int)= 0.00161830 Iteration 5 RMS(Cart)= 0.00001235 RMS(Int)= 0.00162444 Iteration 6 RMS(Cart)= 0.00000332 RMS(Int)= 0.00162610 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00162655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.051010 -0.000000 -1.427346 2 8 0 -0.134843 -0.000000 3.445933 3 1 0 0.421193 0.000000 2.648989 4 1 0 -1.025522 0.000000 3.076506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.874000 0.000000 3 H 4.103593 0.971749 0.000000 4 H 4.608075 0.964254 1.508561 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 459.9813482 1.8334612 1.8261822 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.0078034947 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0069909645 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004434 -0.000000 -0.009625 Rot= 1.000000 -0.000000 0.000192 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774476754 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050565 0.000000000 0.002696182 2 8 0.002335620 0.000000000 -0.005845572 3 1 -0.002318281 -0.000000000 0.003222448 4 1 0.000033226 -0.000000000 -0.000073058 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845572 RMS 0.002285148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830423 RMS 0.001811115 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 0.12482 R2 -0.06600 0.09506 R3 0.29570 -0.15616 1.00102 R4 -0.03496 0.02048 0.02819 0.56192 A1 0.00891 -0.00690 0.04752 -0.00203 0.16125 A2 -0.18553 0.16054 -0.51764 0.01707 -0.02284 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42971 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02638 0.15889 0.56178 1.34653 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.31553070D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01389167 RMS(Int)= 0.00010985 Iteration 2 RMS(Cart)= 0.00010261 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002393 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000714 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.21052 -0.00287 0.00000 0.00000 0.00000 9.21052 R2 7.75467 0.00017 0.00000 0.02440 0.02444 7.77911 R3 1.83634 -0.00383 0.00000 -0.00820 -0.00817 1.82817 R4 1.82218 -0.00000 0.00000 0.00003 0.00003 1.82221 A1 1.78681 -0.00015 0.00000 0.00015 0.00015 1.78696 A2 2.41708 0.00014 0.00000 -0.01696 -0.01691 2.40017 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.023813 0.001800 NO RMS Displacement 0.013863 0.001200 NO Predicted change in Energy=-1.650550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.055816 -0.000000 -1.427079 2 8 0 -0.138088 -0.000000 3.446226 3 1 0 0.427051 0.000000 2.661031 4 1 0 -1.023329 0.000000 3.063905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.874000 0.000000 3 H 4.116528 0.967427 0.000000 4 H 4.594020 0.964272 1.505294 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 459.2932594 1.8335921 1.8263011 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 28.0270335001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 28.0262218389 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007256 -0.000000 0.000362 Rot= 1.000000 -0.000000 -0.000224 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774493406 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051975 0.000000000 0.002676101 2 8 -0.000033046 0.000000000 -0.002617556 3 1 0.000088479 -0.000000000 -0.000059582 4 1 -0.000003458 -0.000000000 0.000001037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676101 RMS 0.001081215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955147 RMS 0.000864169 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= -1.67D-05 DEPred=-1.65D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 5.0454D-01 9.2479D-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 0.12615 R2 -0.06673 0.09522 R3 0.30127 -0.15954 1.02400 R4 -0.03481 0.02033 0.02875 0.56192 A1 0.00916 -0.00706 0.04855 -0.00201 0.16130 A2 -0.18803 0.16242 -0.52751 0.01691 -0.02329 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.43342 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02548 0.15888 0.56176 1.37378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.70561778D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00031235 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.21052 -0.00196 0.00000 0.00000 0.00000 9.21052 R2 7.77911 -0.00071 0.00017 0.00031 0.00048 7.77959 R3 1.82817 -0.00050 -0.00006 -0.00000 -0.00006 1.82812 R4 1.82221 0.00000 0.00000 0.00000 0.00000 1.82221 A1 1.78696 0.00000 0.00000 0.00000 0.00001 1.78697 A2 2.40017 -0.00081 -0.00011 -0.00030 -0.00041 2.39976 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 0.000044 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-6.424483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.874 -DE/DX = -0.002 ! ! R2 R(1,3) 4.1165 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9674 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3855 -DE/DX = 0.0 ! ! A2 A(1,3,2) 137.5195 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00887395 RMS(Int)= 0.00516988 Iteration 2 RMS(Cart)= 0.00002157 RMS(Int)= 0.00516986 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00516986 Iteration 1 RMS(Cart)= 0.00236953 RMS(Int)= 0.00138322 Iteration 2 RMS(Cart)= 0.00063377 RMS(Int)= 0.00151276 Iteration 3 RMS(Cart)= 0.00016963 RMS(Int)= 0.00158621 Iteration 4 RMS(Cart)= 0.00004541 RMS(Int)= 0.00160814 Iteration 5 RMS(Cart)= 0.00001216 RMS(Int)= 0.00161417 Iteration 6 RMS(Cart)= 0.00000325 RMS(Int)= 0.00161579 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00161622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.052620 -0.000000 -1.437354 2 8 0 -0.136840 -0.000000 3.449920 3 1 0 0.424402 0.000000 2.656798 4 1 0 -1.025124 0.000000 3.074717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.888000 0.000000 3 H 4.121848 0.971615 0.000000 4 H 4.615685 0.964275 1.508569 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 459.1504195 1.8229631 1.8157540 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.9530923273 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.9522843333 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004431 0.000000 -0.009625 Rot= 1.000000 0.000000 0.000190 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774407098 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050647 0.000000000 0.002663926 2 8 0.002328222 0.000000000 -0.005763820 3 1 -0.002311553 -0.000000000 0.003171735 4 1 0.000033977 -0.000000000 -0.000071841 ------------------------------------------------------------------- Cartesian Forces: Max 0.005763820 RMS 0.002257410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790465 RMS 0.001790473 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 0.12615 R2 -0.06673 0.09522 R3 0.30127 -0.15954 1.02400 R4 -0.03481 0.02033 0.02875 0.56192 A1 0.00916 -0.00706 0.04855 -0.00201 0.16130 A2 -0.18803 0.16242 -0.52751 0.01691 -0.02329 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.43342 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02556 0.15889 0.56176 1.37375 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.25340133D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01402756 RMS(Int)= 0.00011227 Iteration 2 RMS(Cart)= 0.00010475 RMS(Int)= 0.00002437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002437 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.23698 -0.00283 0.00000 0.00000 0.00000 9.23698 R2 7.78916 0.00016 0.00000 0.02466 0.02470 7.81386 R3 1.83609 -0.00379 0.00000 -0.00813 -0.00809 1.82800 R4 1.82222 -0.00000 0.00000 0.00003 0.00003 1.82225 A1 1.78697 -0.00014 0.00000 0.00015 0.00015 1.78712 A2 2.40977 0.00013 0.00000 -0.01713 -0.01708 2.39269 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.024041 0.001800 NO RMS Displacement 0.013998 0.001200 NO Predicted change in Energy=-1.619456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.057463 0.000000 -1.437089 2 8 0 -0.140151 0.000000 3.450212 3 1 0 0.430276 -0.000000 2.668964 4 1 0 -1.022845 -0.000000 3.061996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.888000 0.000000 3 H 4.134919 0.967334 0.000000 4 H 4.601491 0.964292 1.505335 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 458.4892045 1.8230914 1.8158710 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.9721575291 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.9713503785 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007322 0.000000 0.000359 Rot= 1.000000 0.000000 -0.000222 -0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774423437 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052075 -0.000000000 0.002644434 2 8 -0.000039600 -0.000000000 -0.002580997 3 1 0.000095340 0.000000000 -0.000064555 4 1 -0.000003665 0.000000000 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644434 RMS 0.001067401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933959 RMS 0.000854382 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= -1.63D-05 DEPred=-1.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3310D-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 0.12759 R2 -0.06755 0.09543 R3 0.30727 -0.16322 1.04869 R4 -0.03465 0.02018 0.02934 0.56193 A1 0.00943 -0.00722 0.04966 -0.00198 0.16135 A2 -0.19070 0.16442 -0.53807 0.01674 -0.02376 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43738 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02466 0.15888 0.56174 1.40298 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.88977999D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00692. Iteration 1 RMS(Cart)= 0.00032858 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000019 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 9.23698 -0.00193 0.00000 0.00000 0.00000 9.23698 R2 7.81386 -0.00070 0.00017 0.00033 0.00051 7.81437 R3 1.82800 -0.00048 -0.00006 -0.00000 -0.00006 1.82794 R4 1.82225 0.00000 0.00000 0.00000 0.00000 1.82225 A1 1.78712 0.00000 0.00000 0.00000 0.00000 1.78713 A2 2.39269 -0.00080 -0.00012 -0.00031 -0.00043 2.39226 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-7.289741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.888 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1349 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9673 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.3947 -DE/DX = 0.0 ! ! A2 A(1,3,2) 137.0908 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00890161 RMS(Int)= 0.00515988 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00515985 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00515985 Iteration 1 RMS(Cart)= 0.00236779 RMS(Int)= 0.00137521 Iteration 2 RMS(Cart)= 0.00063087 RMS(Int)= 0.00150370 Iteration 3 RMS(Cart)= 0.00016820 RMS(Int)= 0.00157626 Iteration 4 RMS(Cart)= 0.00004485 RMS(Int)= 0.00159784 Iteration 5 RMS(Cart)= 0.00001196 RMS(Int)= 0.00160374 Iteration 6 RMS(Cart)= 0.00000319 RMS(Int)= 0.00160532 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00160575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.054273 -0.000000 -1.447363 2 8 0 -0.138880 -0.000000 3.453906 3 1 0 0.427650 0.000000 2.664719 4 1 0 -1.024679 0.000000 3.072821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.902000 0.000000 3 H 4.140226 0.971480 0.000000 4 H 4.623176 0.964295 1.508578 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 458.3211257 1.8125546 1.8054146 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8987042671 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.8979007224 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004428 -0.000000 -0.009625 Rot= 1.000000 -0.000000 0.000187 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774338306 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050701 0.000000000 0.002632162 2 8 0.002320182 0.000000000 -0.005681687 3 1 -0.002304198 -0.000000000 0.003120115 4 1 0.000034717 -0.000000000 -0.000070591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681687 RMS 0.002229467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003749836 RMS 0.001769650 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 0.12759 R2 -0.06755 0.09543 R3 0.30727 -0.16322 1.04869 R4 -0.03465 0.02018 0.02934 0.56193 A1 0.00943 -0.00722 0.04966 -0.00198 0.16135 A2 -0.19070 0.16442 -0.53807 0.01674 -0.02376 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43738 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02474 0.15888 0.56175 1.40297 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.19008754D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01417006 RMS(Int)= 0.00011483 Iteration 2 RMS(Cart)= 0.00010701 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002484 Iteration 1 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.26344 -0.00279 0.00000 0.00000 0.00000 9.26344 R2 7.82389 0.00016 0.00000 0.02492 0.02497 7.84886 R3 1.83583 -0.00375 0.00000 -0.00804 -0.00801 1.82782 R4 1.82225 -0.00000 0.00000 0.00003 0.00003 1.82229 A1 1.78713 -0.00014 0.00000 0.00015 0.00015 1.78729 A2 2.40231 0.00013 0.00000 -0.01731 -0.01726 2.38505 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.024278 0.001800 NO RMS Displacement 0.014140 0.001200 NO Predicted change in Energy=-1.587762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.059154 -0.000000 -1.447100 2 8 0 -0.142259 -0.000000 3.454195 3 1 0 0.433541 0.000000 2.677013 4 1 0 -1.022310 0.000000 3.059973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.902000 0.000000 3 H 4.153439 0.967243 0.000000 4 H 4.608837 0.964314 1.505378 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 457.6873905 1.8126804 1.8055296 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.9175979685 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.9167952416 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007392 -0.000000 0.000356 Rot= 1.000000 -0.000000 -0.000220 0.000000 Ang= -0.03 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774354327 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052116 0.000000000 0.002613389 2 8 -0.000045892 0.000000000 -0.002545317 3 1 0.000101889 -0.000000000 -0.000069258 4 1 -0.000003881 -0.000000000 0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613389 RMS 0.001053900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001913239 RMS 0.000844809 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= -1.60D-05 DEPred=-1.59D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D-01 9.4186D-02 Trust test= 1.01D+00 RLast= 3.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12913 R2 -0.06844 0.09569 R3 0.31369 -0.16720 1.07511 R4 -0.03448 0.02002 0.02997 0.56193 A1 0.00971 -0.00740 0.05084 -0.00195 0.16140 A2 -0.19352 0.16655 -0.54928 0.01656 -0.02426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.44157 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02383 0.15888 0.56172 1.43416 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06410701D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00710. Iteration 1 RMS(Cart)= 0.00034409 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.26344 -0.00191 0.00000 0.00000 0.00000 9.26344 R2 7.84886 -0.00069 0.00018 0.00035 0.00053 7.84939 R3 1.82782 -0.00046 -0.00006 -0.00000 -0.00006 1.82777 R4 1.82229 0.00000 0.00000 0.00000 0.00000 1.82229 A1 1.78729 0.00000 0.00000 0.00000 0.00000 1.78729 A2 2.38505 -0.00080 -0.00012 -0.00033 -0.00045 2.38460 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-8.110049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.902 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1534 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9672 -DE/DX = -0.0005 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4039 -DE/DX = 0.0 ! ! A2 A(1,3,2) 136.6532 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00892933 RMS(Int)= 0.00514967 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00514965 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00514965 Iteration 1 RMS(Cart)= 0.00236585 RMS(Int)= 0.00136708 Iteration 2 RMS(Cart)= 0.00062787 RMS(Int)= 0.00149450 Iteration 3 RMS(Cart)= 0.00016674 RMS(Int)= 0.00156616 Iteration 4 RMS(Cart)= 0.00004429 RMS(Int)= 0.00158737 Iteration 5 RMS(Cart)= 0.00001176 RMS(Int)= 0.00159315 Iteration 6 RMS(Cart)= 0.00000313 RMS(Int)= 0.00159470 Iteration 7 RMS(Cart)= 0.00000083 RMS(Int)= 0.00159511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.055970 -0.000000 -1.457374 2 8 0 -0.140966 -0.000000 3.457890 3 1 0 0.430939 0.000000 2.672755 4 1 0 -1.024185 0.000000 3.070811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.916000 0.000000 3 H 4.158732 0.971346 0.000000 4 H 4.630540 0.964317 1.508587 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 457.4936628 1.8022347 1.7951629 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8446337928 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.8438346114 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004425 -0.000000 -0.009625 Rot= 1.000000 -0.000000 0.000184 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774270359 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050689 0.000000000 0.002601063 2 8 0.002311821 0.000000000 -0.005599616 3 1 -0.002296583 -0.000000000 0.003067866 4 1 0.000035452 -0.000000000 -0.000069313 ------------------------------------------------------------------- Cartesian Forces: Max 0.005599616 RMS 0.002201524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003708963 RMS 0.001748815 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 0.12913 R2 -0.06844 0.09569 R3 0.31369 -0.16720 1.07511 R4 -0.03448 0.02002 0.02997 0.56193 A1 0.00971 -0.00740 0.05084 -0.00195 0.16140 A2 -0.19352 0.16655 -0.54928 0.01656 -0.02426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.44157 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02391 0.15888 0.56173 1.43417 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.12555954D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01431706 RMS(Int)= 0.00011750 Iteration 2 RMS(Cart)= 0.00010936 RMS(Int)= 0.00002533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002533 Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.28989 -0.00276 0.00000 0.00000 0.00000 9.28989 R2 7.85886 0.00015 0.00000 0.02520 0.02525 7.88411 R3 1.83558 -0.00371 0.00000 -0.00796 -0.00792 1.82765 R4 1.82229 -0.00000 0.00000 0.00004 0.00004 1.82233 A1 1.78729 -0.00014 0.00000 0.00015 0.00015 1.78745 A2 2.39470 0.00012 0.00000 -0.01750 -0.01745 2.37725 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.024522 0.001800 NO RMS Displacement 0.014286 0.001200 NO Predicted change in Energy=-1.555455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.060891 -0.000000 -1.457113 2 8 0 -0.144416 -0.000000 3.458177 3 1 0 0.436847 0.000000 2.685184 4 1 0 -1.021723 0.000000 3.057834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.916000 0.000000 3 H 4.172094 0.967153 0.000000 4 H 4.616053 0.964335 1.505422 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 456.8883670 1.8023579 1.7952758 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8633489079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.8625505186 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007464 0.000000 0.000352 Rot= 1.000000 0.000000 -0.000218 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774286056 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000052064 0.000000000 0.002583128 2 8 -0.000051555 0.000000000 -0.002510986 3 1 0.000107716 -0.000000000 -0.000073380 4 1 -0.000004097 -0.000000000 0.000001238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583128 RMS 0.001040832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893152 RMS 0.000835512 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= -1.57D-05 DEPred=-1.56D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5095D-02 Trust test= 1.01D+00 RLast= 3.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13076 R2 -0.06939 0.09599 R3 0.32048 -0.17143 1.10314 R4 -0.03431 0.01985 0.03065 0.56193 A1 0.01002 -0.00758 0.05209 -0.00192 0.16146 A2 -0.19647 0.16878 -0.56109 0.01637 -0.02479 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.44595 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02301 0.15888 0.56170 1.46717 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21214701D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00729. Iteration 1 RMS(Cart)= 0.00035799 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.28989 -0.00189 0.00000 0.00000 0.00000 9.28989 R2 7.88411 -0.00068 0.00018 0.00037 0.00056 7.88467 R3 1.82765 -0.00044 -0.00006 -0.00000 -0.00006 1.82760 R4 1.82233 0.00000 0.00000 0.00000 0.00000 1.82233 A1 1.78745 0.00001 0.00000 0.00000 0.00000 1.78745 A2 2.37725 -0.00080 -0.00013 -0.00034 -0.00047 2.37678 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-8.808075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.916 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1721 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9672 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4131 -DE/DX = 0.0 ! ! A2 A(1,3,2) 136.2064 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00895708 RMS(Int)= 0.00513926 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00513923 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00513923 Iteration 1 RMS(Cart)= 0.00236368 RMS(Int)= 0.00135881 Iteration 2 RMS(Cart)= 0.00062477 RMS(Int)= 0.00148515 Iteration 3 RMS(Cart)= 0.00016525 RMS(Int)= 0.00155590 Iteration 4 RMS(Cart)= 0.00004372 RMS(Int)= 0.00157675 Iteration 5 RMS(Cart)= 0.00001157 RMS(Int)= 0.00158241 Iteration 6 RMS(Cart)= 0.00000306 RMS(Int)= 0.00158391 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00158431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.057713 0.000000 -1.467388 2 8 0 -0.143099 0.000000 3.461873 3 1 0 0.434269 -0.000000 2.680912 4 1 0 -1.023639 -0.000000 3.068685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.930000 0.000000 3 H 4.177371 0.971212 0.000000 4 H 4.637777 0.964338 1.508597 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 456.6686663 1.7920024 1.7849979 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.7908749835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7900800807 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004424 0.000000 -0.009625 Rot= 1.000000 0.000000 0.000182 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774203230 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050580 -0.000000000 0.002570785 2 8 0.002303472 -0.000000000 -0.005518075 3 1 -0.002289084 0.000000000 0.003015302 4 1 0.000036192 0.000000000 -0.000068012 ------------------------------------------------------------------- Cartesian Forces: Max 0.005518075 RMS 0.002173793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003668296 RMS 0.001728144 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 0.13076 R2 -0.06939 0.09599 R3 0.32048 -0.17143 1.10314 R4 -0.03431 0.01985 0.03065 0.56193 A1 0.01002 -0.00758 0.05209 -0.00192 0.16146 A2 -0.19647 0.16878 -0.56109 0.01637 -0.02479 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.44595 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02309 0.15888 0.56171 1.46722 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.05986927D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01446590 RMS(Int)= 0.00012023 Iteration 2 RMS(Cart)= 0.00011177 RMS(Int)= 0.00002583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002583 Iteration 1 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.31635 -0.00272 0.00000 0.00000 -0.00000 9.31635 R2 7.89409 0.00015 0.00000 0.02549 0.02554 7.91962 R3 1.83533 -0.00367 0.00000 -0.00787 -0.00784 1.82749 R4 1.82234 -0.00001 0.00000 0.00004 0.00004 1.82237 A1 1.78745 -0.00014 0.00000 0.00015 0.00015 1.78761 A2 2.38693 0.00011 0.00000 -0.01769 -0.01764 2.36929 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002872 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.024767 0.001800 NO RMS Displacement 0.014435 0.001200 NO Predicted change in Energy=-1.522563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.062673 0.000000 -1.467129 2 8 0 -0.146620 0.000000 3.462156 3 1 0 0.440192 -0.000000 2.693476 4 1 0 -1.021080 -0.000000 3.055579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.930000 0.000000 3 H 4.190884 0.967066 0.000000 4 H 4.623141 0.964357 1.505468 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 456.0931484 1.7921228 1.7851086 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.8094043197 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.8086101832 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007537 0.000000 0.000346 Rot= 1.000000 0.000000 -0.000216 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774218596 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051894 -0.000000000 0.002553793 2 8 -0.000056237 -0.000000000 -0.002478431 3 1 0.000112433 0.000000000 -0.000076630 4 1 -0.000004303 0.000000000 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002553793 RMS 0.001028302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873843 RMS 0.000826538 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= -1.54D-05 DEPred=-1.52D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 5.0454D-01 9.6024D-02 Trust test= 1.01D+00 RLast= 3.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13246 R2 -0.07040 0.09633 R3 0.32758 -0.17589 1.13263 R4 -0.03412 0.01967 0.03136 0.56193 A1 0.01033 -0.00778 0.05341 -0.00189 0.16152 A2 -0.19952 0.17108 -0.57337 0.01616 -0.02534 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45048 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02219 0.15887 0.56169 1.50178 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.31801116D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00748. Iteration 1 RMS(Cart)= 0.00036945 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000022 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 9.31635 -0.00187 -0.00000 0.00000 0.00000 9.31635 R2 7.91962 -0.00067 0.00019 0.00039 0.00058 7.92020 R3 1.82749 -0.00042 -0.00006 -0.00000 -0.00006 1.82743 R4 1.82237 0.00000 0.00000 0.00000 0.00000 1.82237 A1 1.78761 0.00001 0.00000 0.00000 0.00000 1.78761 A2 2.36929 -0.00080 -0.00013 -0.00035 -0.00048 2.36881 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-9.308770D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.93 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.1909 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9671 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4223 -DE/DX = 0.0 ! ! A2 A(1,3,2) 135.7503 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898484 RMS(Int)= 0.00512863 Iteration 2 RMS(Cart)= 0.00002153 RMS(Int)= 0.00512861 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00512861 Iteration 1 RMS(Cart)= 0.00236129 RMS(Int)= 0.00135042 Iteration 2 RMS(Cart)= 0.00062157 RMS(Int)= 0.00147566 Iteration 3 RMS(Cart)= 0.00016373 RMS(Int)= 0.00154548 Iteration 4 RMS(Cart)= 0.00004314 RMS(Int)= 0.00156597 Iteration 5 RMS(Cart)= 0.00001136 RMS(Int)= 0.00157150 Iteration 6 RMS(Cart)= 0.00000299 RMS(Int)= 0.00157297 Iteration 7 RMS(Cart)= 0.00000079 RMS(Int)= 0.00157336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.059500 -0.000000 -1.477403 2 8 0 -0.145279 -0.000000 3.465852 3 1 0 0.437637 0.000000 2.689188 4 1 0 -1.023040 0.000000 3.066445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.944000 0.000000 3 H 4.196145 0.971080 0.000000 4 H 4.644886 0.964361 1.508609 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 455.8472302 1.7818564 1.7749185 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.7374216624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7366309543 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004423 -0.000000 -0.009624 Rot= 1.000000 -0.000000 0.000179 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774136885 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050350 0.000000000 0.002541460 2 8 0.002295460 0.000000000 -0.005437524 3 1 -0.002282061 -0.000000000 0.002962760 4 1 0.000036951 -0.000000000 -0.000066696 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437524 RMS 0.002146488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003628288 RMS 0.001707814 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 0.13246 R2 -0.07040 0.09633 R3 0.32758 -0.17589 1.13263 R4 -0.03412 0.01967 0.03136 0.56193 A1 0.01033 -0.00778 0.05341 -0.00189 0.16152 A2 -0.19952 0.17108 -0.57337 0.01616 -0.02534 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45048 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02227 0.15888 0.56169 1.50185 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.99316141D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461352 RMS(Int)= 0.00012299 Iteration 2 RMS(Cart)= 0.00011419 RMS(Int)= 0.00002631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002631 Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.34281 -0.00268 0.00000 0.00000 -0.00000 9.34281 R2 7.92956 0.00014 0.00000 0.02578 0.02582 7.95539 R3 1.83508 -0.00363 0.00000 -0.00779 -0.00775 1.82733 R4 1.82238 -0.00001 0.00000 0.00004 0.00004 1.82241 A1 1.78761 -0.00014 0.00000 0.00015 0.00015 1.78777 A2 2.37899 0.00011 0.00000 -0.01787 -0.01782 2.36117 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.025007 0.001800 NO RMS Displacement 0.014581 0.001200 NO Predicted change in Energy=-1.489164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.064500 -0.000000 -1.477149 2 8 0 -0.148872 -0.000000 3.466130 3 1 0 0.443571 0.000000 2.701890 4 1 0 -1.020381 0.000000 3.053212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.944000 0.000000 3 H 4.209810 0.966981 0.000000 4 H 4.630106 0.964380 1.505517 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 455.3031982 1.7819738 1.7750267 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.7557582607 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7549682931 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007610 -0.000000 0.000338 Rot= 1.000000 -0.000000 -0.000214 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774151915 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051591 0.000000000 0.002525476 2 8 -0.000059624 0.000000000 -0.002448000 3 1 0.000115714 -0.000000000 -0.000078749 4 1 -0.000004499 -0.000000000 0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525476 RMS 0.001016389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855424 RMS 0.000817922 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= -1.50D-05 DEPred=-1.49D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 5.0454D-01 9.6956D-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 0.13420 R2 -0.07144 0.09669 R3 0.33492 -0.18049 1.16330 R4 -0.03393 0.01948 0.03211 0.56193 A1 0.01066 -0.00799 0.05478 -0.00185 0.16158 A2 -0.20262 0.17341 -0.58600 0.01595 -0.02591 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45510 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02139 0.15887 0.56167 1.53765 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.37004230D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00769. Iteration 1 RMS(Cart)= 0.00037797 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.34281 -0.00186 -0.00000 0.00000 0.00000 9.34281 R2 7.95539 -0.00066 0.00020 0.00040 0.00060 7.95598 R3 1.82733 -0.00041 -0.00006 -0.00000 -0.00006 1.82727 R4 1.82241 0.00000 0.00000 0.00000 0.00000 1.82242 A1 1.78777 0.00001 0.00000 0.00000 0.00001 1.78777 A2 2.36117 -0.00080 -0.00014 -0.00036 -0.00049 2.36068 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-9.558823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.944 -DE/DX = -0.0019 ! ! R2 R(1,3) 4.2098 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.967 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4315 -DE/DX = 0.0 ! ! A2 A(1,3,2) 135.2852 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901257 RMS(Int)= 0.00511782 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00511779 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00511779 Iteration 1 RMS(Cart)= 0.00235867 RMS(Int)= 0.00134190 Iteration 2 RMS(Cart)= 0.00061828 RMS(Int)= 0.00146603 Iteration 3 RMS(Cart)= 0.00016218 RMS(Int)= 0.00153493 Iteration 4 RMS(Cart)= 0.00004255 RMS(Int)= 0.00155505 Iteration 5 RMS(Cart)= 0.00001116 RMS(Int)= 0.00156046 Iteration 6 RMS(Cart)= 0.00000293 RMS(Int)= 0.00156189 Iteration 7 RMS(Cart)= 0.00000077 RMS(Int)= 0.00156227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.061331 -0.000000 -1.487423 2 8 0 -0.147505 -0.000000 3.469828 3 1 0 0.441039 0.000000 2.697584 4 1 0 -1.022385 0.000000 3.064094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.958000 0.000000 3 H 4.215051 0.970951 0.000000 4 H 4.651874 0.964383 1.508623 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 455.0308634 1.7717957 1.7649234 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.6842677911 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.6834811949 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004425 -0.000000 -0.009623 Rot= 1.000000 -0.000000 0.000176 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774071289 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000049988 0.000000000 0.002513167 2 8 0.002288037 0.000000000 -0.005358350 3 1 -0.002275800 -0.000000000 0.002910549 4 1 0.000037752 -0.000000000 -0.000065366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005358350 RMS 0.002119784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589318 RMS 0.001687970 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 0.13420 R2 -0.07144 0.09669 R3 0.33492 -0.18049 1.16330 R4 -0.03393 0.01948 0.03211 0.56193 A1 0.01066 -0.00799 0.05478 -0.00185 0.16158 A2 -0.20262 0.17341 -0.58600 0.01595 -0.02591 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45510 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02146 0.15887 0.56167 1.53775 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.92571157D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01475705 RMS(Int)= 0.00012571 Iteration 2 RMS(Cart)= 0.00011658 RMS(Int)= 0.00002677 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002677 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000709 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.36926 -0.00265 0.00000 0.00000 -0.00000 9.36926 R2 7.96529 0.00013 0.00000 0.02606 0.02611 7.99140 R3 1.83483 -0.00359 0.00000 -0.00769 -0.00766 1.82718 R4 1.82242 -0.00001 0.00000 0.00004 0.00004 1.82246 A1 1.78777 -0.00014 0.00000 0.00015 0.00015 1.78793 A2 2.37091 0.00010 0.00000 -0.01805 -0.01800 2.35291 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.025238 0.001800 NO RMS Displacement 0.014724 0.001200 NO Predicted change in Energy=-1.455399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066369 -0.000000 -1.487175 2 8 0 -0.151170 -0.000000 3.470099 3 1 0 0.446979 0.000000 2.710420 4 1 0 -1.019623 0.000000 3.050739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.958000 0.000000 3 H 4.228868 0.966900 0.000000 4 H 4.636956 0.964403 1.505569 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 454.5203347 1.7719098 1.7650290 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.7024054940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.7016196123 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007680 -0.000000 0.000328 Rot= 1.000000 -0.000000 -0.000212 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774085980 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000051157 0.000000000 0.002498208 2 8 -0.000061560 0.000000000 -0.002419894 3 1 0.000117359 -0.000000000 -0.000079580 4 1 -0.000004642 -0.000000000 0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498208 RMS 0.001005131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001837946 RMS 0.000809676 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= -1.47D-05 DEPred=-1.46D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.0454D-01 9.7875D-02 Trust test= 1.01D+00 RLast= 3.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13596 R2 -0.07249 0.09705 R3 0.34239 -0.18517 1.19485 R4 -0.03373 0.01929 0.03290 0.56194 A1 0.01100 -0.00820 0.05620 -0.00182 0.16164 A2 -0.20573 0.17574 -0.59881 0.01572 -0.02648 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45975 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02061 0.15887 0.56164 1.57435 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.36375095D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00791. Iteration 1 RMS(Cart)= 0.00038349 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.36926 -0.00184 -0.00000 0.00000 0.00000 9.36926 R2 7.99140 -0.00065 0.00021 0.00040 0.00061 7.99201 R3 1.82718 -0.00040 -0.00006 -0.00000 -0.00006 1.82711 R4 1.82246 0.00000 0.00000 0.00000 0.00000 1.82246 A1 1.78793 0.00001 0.00000 0.00000 0.00001 1.78793 A2 2.35291 -0.00079 -0.00014 -0.00036 -0.00050 2.35241 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-9.540293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.958 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2289 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9669 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4408 -DE/DX = 0.0 ! ! A2 A(1,3,2) 134.8118 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904020 RMS(Int)= 0.00510682 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00510679 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00510679 Iteration 1 RMS(Cart)= 0.00235582 RMS(Int)= 0.00133328 Iteration 2 RMS(Cart)= 0.00061489 RMS(Int)= 0.00145628 Iteration 3 RMS(Cart)= 0.00016060 RMS(Int)= 0.00152425 Iteration 4 RMS(Cart)= 0.00004195 RMS(Int)= 0.00154401 Iteration 5 RMS(Cart)= 0.00001096 RMS(Int)= 0.00154930 Iteration 6 RMS(Cart)= 0.00000286 RMS(Int)= 0.00155069 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00155105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.063203 -0.000000 -1.497449 2 8 0 -0.149776 -0.000000 3.473797 3 1 0 0.444470 0.000000 2.706093 4 1 0 -1.021674 0.000000 3.061640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.972000 0.000000 3 H 4.234088 0.970823 0.000000 4 H 4.658750 0.964407 1.508639 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 454.2214405 1.7618189 1.7550116 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.6314082874 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.6306257210 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004428 -0.000000 -0.009622 Rot= 1.000000 -0.000000 0.000174 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774006405 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000049498 0.000000000 0.002485925 2 8 0.002281357 0.000000000 -0.005280769 3 1 -0.002270438 -0.000000000 0.002858879 4 1 0.000038578 -0.000000000 -0.000064035 ------------------------------------------------------------------- Cartesian Forces: Max 0.005280769 RMS 0.002093782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003551603 RMS 0.001668696 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 0.13596 R2 -0.07249 0.09705 R3 0.34239 -0.18517 1.19485 R4 -0.03373 0.01929 0.03290 0.56194 A1 0.01100 -0.00820 0.05620 -0.00182 0.16164 A2 -0.20573 0.17574 -0.59881 0.01572 -0.02648 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45975 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02068 0.15887 0.56165 1.57449 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.85786521D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01489402 RMS(Int)= 0.00012834 Iteration 2 RMS(Cart)= 0.00011889 RMS(Int)= 0.00002719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002719 Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000717 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.39572 -0.00261 0.00000 0.00000 -0.00000 9.39572 R2 8.00127 0.00013 0.00000 0.02634 0.02639 8.02766 R3 1.83459 -0.00355 0.00000 -0.00760 -0.00756 1.82703 R4 1.82246 -0.00001 0.00000 0.00004 0.00004 1.82250 A1 1.78794 -0.00014 0.00000 0.00015 0.00015 1.78809 A2 2.36268 0.00010 0.00000 -0.01822 -0.01817 2.34451 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002811 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.025455 0.001800 NO RMS Displacement 0.014861 0.001200 NO Predicted change in Energy=-1.421445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068276 -0.000000 -1.497209 2 8 0 -0.153510 -0.000000 3.474060 3 1 0 0.450409 0.000000 2.719061 4 1 0 -1.018805 0.000000 3.048170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.972000 0.000000 3 H 4.248053 0.966821 0.000000 4 H 4.643702 0.964427 1.505624 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 453.7466431 1.7619295 1.7551143 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.6493421687 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.6485602909 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007747 0.000000 0.000314 Rot= 1.000000 0.000000 -0.000209 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.774020755 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000050604 0.000000000 0.002471959 2 8 -0.000062022 0.000000000 -0.002394048 3 1 0.000117386 -0.000000000 -0.000079146 4 1 -0.000004760 -0.000000000 0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471959 RMS 0.000994507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821383 RMS 0.000801787 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= -1.44D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 5.0454D-01 9.8767D-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 0.13771 R2 -0.07354 0.09740 R3 0.34991 -0.18985 1.22694 R4 -0.03352 0.01910 0.03372 0.56194 A1 0.01134 -0.00841 0.05765 -0.00178 0.16171 A2 -0.20880 0.17803 -0.61164 0.01549 -0.02706 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.46437 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01986 0.15886 0.56162 1.61149 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.30306677D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00815. Iteration 1 RMS(Cart)= 0.00038604 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 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 9.39572 -0.00182 -0.00000 0.00000 0.00000 9.39572 R2 8.02766 -0.00064 0.00022 0.00040 0.00062 8.02827 R3 1.82703 -0.00039 -0.00006 -0.00000 -0.00006 1.82696 R4 1.82250 0.00000 0.00000 0.00000 0.00000 1.82251 A1 1.78809 0.00001 0.00000 0.00001 0.00001 1.78810 A2 2.34451 -0.00079 -0.00015 -0.00035 -0.00050 2.34401 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000664 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-9.271742D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.972 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2481 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9668 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.45 -DE/DX = 0.0 ! ! A2 A(1,3,2) 134.3307 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906769 RMS(Int)= 0.00509566 Iteration 2 RMS(Cart)= 0.00002150 RMS(Int)= 0.00509563 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00509563 Iteration 1 RMS(Cart)= 0.00235275 RMS(Int)= 0.00132456 Iteration 2 RMS(Cart)= 0.00061141 RMS(Int)= 0.00144643 Iteration 3 RMS(Cart)= 0.00015899 RMS(Int)= 0.00151347 Iteration 4 RMS(Cart)= 0.00004135 RMS(Int)= 0.00153286 Iteration 5 RMS(Cart)= 0.00001076 RMS(Int)= 0.00153803 Iteration 6 RMS(Cart)= 0.00000280 RMS(Int)= 0.00153938 Iteration 7 RMS(Cart)= 0.00000073 RMS(Int)= 0.00153973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065113 -0.000000 -1.507481 2 8 0 -0.152088 -0.000000 3.477760 3 1 0 0.447923 0.000000 2.714712 4 1 0 -1.020904 0.000000 3.059091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.986000 0.000000 3 H 4.253248 0.970698 0.000000 4 H 4.665524 0.964430 1.508658 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 453.4210252 1.7519248 1.7451818 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5788387722 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5780601548 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004432 0.000000 -0.009620 Rot= 1.000000 0.000000 0.000171 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773942197 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000048895 0.000000000 0.002459691 2 8 0.002275414 0.000000000 -0.005204847 3 1 -0.002265965 -0.000000000 0.002807861 4 1 0.000039446 -0.000000000 -0.000062706 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204847 RMS 0.002068505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515191 RMS 0.001650011 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 0.13771 R2 -0.07354 0.09740 R3 0.34991 -0.18985 1.22694 R4 -0.03352 0.01910 0.03372 0.56194 A1 0.01134 -0.00841 0.05765 -0.00178 0.16171 A2 -0.20880 0.17803 -0.61164 0.01549 -0.02706 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.46437 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01993 0.15887 0.56163 1.61166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.79002837D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01502274 RMS(Int)= 0.00013086 Iteration 2 RMS(Cart)= 0.00012109 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002756 Iteration 1 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.42217 -0.00258 0.00000 0.00000 -0.00000 9.42217 R2 8.03747 0.00012 0.00000 0.02662 0.02667 8.06414 R3 1.83435 -0.00352 0.00000 -0.00751 -0.00747 1.82688 R4 1.82251 -0.00001 0.00000 0.00004 0.00004 1.82255 A1 1.78810 -0.00013 0.00000 0.00016 0.00016 1.78825 A2 2.35432 0.00009 0.00000 -0.01838 -0.01833 2.33600 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002792 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.025655 0.001800 NO RMS Displacement 0.014989 0.001200 NO Predicted change in Energy=-1.387507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070217 -0.000000 -1.507251 2 8 0 -0.155889 -0.000000 3.478013 3 1 0 0.453853 0.000000 2.727805 4 1 0 -1.017928 0.000000 3.045515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 4.986000 0.000000 3 H 4.267359 0.966745 0.000000 4 H 4.650359 0.964451 1.505683 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.9842949 1.7520316 1.7452812 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5965654253 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5957874703 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007809 -0.000000 0.000298 Rot= 1.000000 -0.000000 -0.000207 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773956207 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000049958 0.000000000 0.002446632 2 8 -0.000061183 0.000000000 -0.002370224 3 1 0.000115984 -0.000000000 -0.000077598 4 1 -0.000004843 -0.000000000 0.000001190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002446632 RMS 0.000984450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805644 RMS 0.000794220 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= -1.40D-05 DEPred=-1.39D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.0454D-01 9.9623D-02 Trust test= 1.01D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13943 R2 -0.07455 0.09772 R3 0.35738 -0.19447 1.25928 R4 -0.03332 0.01890 0.03456 0.56195 A1 0.01168 -0.00863 0.05912 -0.00175 0.16177 A2 -0.21180 0.18024 -0.62436 0.01525 -0.02763 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.46889 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01913 0.15886 0.56160 1.64868 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.19971162D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00840. Iteration 1 RMS(Cart)= 0.00038618 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000025 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 9.42217 -0.00181 -0.00000 0.00000 0.00000 9.42217 R2 8.06414 -0.00063 0.00022 0.00040 0.00062 8.06476 R3 1.82688 -0.00038 -0.00006 -0.00000 -0.00006 1.82682 R4 1.82255 0.00000 0.00000 0.00000 0.00000 1.82255 A1 1.78825 0.00001 0.00000 0.00001 0.00001 1.78826 A2 2.33600 -0.00078 -0.00015 -0.00035 -0.00050 2.33550 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-8.810264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.986 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2674 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9667 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4594 -DE/DX = 0.0 ! ! A2 A(1,3,2) 133.8428 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00909497 RMS(Int)= 0.00508436 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00508433 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00508433 Iteration 1 RMS(Cart)= 0.00234945 RMS(Int)= 0.00131578 Iteration 2 RMS(Cart)= 0.00060786 RMS(Int)= 0.00143651 Iteration 3 RMS(Cart)= 0.00015737 RMS(Int)= 0.00150260 Iteration 4 RMS(Cart)= 0.00004075 RMS(Int)= 0.00152163 Iteration 5 RMS(Cart)= 0.00001055 RMS(Int)= 0.00152668 Iteration 6 RMS(Cart)= 0.00000273 RMS(Int)= 0.00152800 Iteration 7 RMS(Cart)= 0.00000071 RMS(Int)= 0.00152834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067056 -0.000000 -1.517522 2 8 0 -0.154438 -0.000000 3.481714 3 1 0 0.451389 0.000000 2.723432 4 1 0 -1.020077 0.000000 3.056458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.000000 0.000000 3 H 4.272526 0.970576 0.000000 4 H 4.672210 0.964454 1.508681 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.6317696 1.7421123 1.7354328 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5265562033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5257814548 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004438 -0.000000 -0.009618 Rot= 1.000000 -0.000000 0.000168 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773878636 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000048208 0.000000000 0.002434358 2 8 0.002270040 0.000000000 -0.005130443 3 1 -0.002262183 -0.000000000 0.002757464 4 1 0.000040351 -0.000000000 -0.000061379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130443 RMS 0.002043882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003479916 RMS 0.001631853 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 0.13943 R2 -0.07455 0.09772 R3 0.35738 -0.19447 1.25928 R4 -0.03332 0.01890 0.03456 0.56195 A1 0.01168 -0.00863 0.05912 -0.00175 0.16177 A2 -0.21180 0.18024 -0.62436 0.01525 -0.02763 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.46889 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01920 0.15886 0.56161 1.64888 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.72260766D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01514244 RMS(Int)= 0.00013324 Iteration 2 RMS(Cart)= 0.00012317 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002788 Iteration 1 RMS(Cart)= 0.00001308 RMS(Int)= 0.00000727 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000794 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.44863 -0.00255 0.00000 0.00000 -0.00000 9.44863 R2 8.07390 0.00011 0.00000 0.02688 0.02693 8.10083 R3 1.83412 -0.00348 0.00000 -0.00742 -0.00738 1.82675 R4 1.82255 -0.00001 0.00000 0.00004 0.00004 1.82259 A1 1.78826 -0.00013 0.00000 0.00016 0.00016 1.78842 A2 2.34585 0.00009 0.00000 -0.01853 -0.01847 2.32738 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.025836 0.001800 NO RMS Displacement 0.015108 0.001200 NO Predicted change in Energy=-1.353791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072189 -0.000000 -1.517304 2 8 0 -0.158304 -0.000000 3.481954 3 1 0 0.457303 0.000000 2.736646 4 1 0 -1.016992 0.000000 3.042786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.000000 0.000000 3 H 4.286777 0.966672 0.000000 4 H 4.656939 0.964475 1.505745 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 452.2354227 1.7422148 1.7355288 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.5440738538 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.5432997417 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007866 0.000000 0.000278 Rot= 1.000000 0.000000 -0.000204 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773892308 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000049253 0.000000000 0.002422078 2 8 -0.000059395 0.000000000 -0.002347972 3 1 0.000113546 -0.000000000 -0.000075242 4 1 -0.000004898 -0.000000000 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422078 RMS 0.000974849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790572 RMS 0.000786920 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= -1.37D-05 DEPred=-1.35D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 5.0454D-01 1.0044D-01 Trust test= 1.01D+00 RLast= 3.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14109 R2 -0.07551 0.09800 R3 0.36474 -0.19896 1.29163 R4 -0.03311 0.01870 0.03543 0.56195 A1 0.01202 -0.00884 0.06061 -0.00171 0.16184 A2 -0.21471 0.18236 -0.63684 0.01500 -0.02820 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.47329 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01844 0.15886 0.56158 1.68562 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.07105900D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00867. Iteration 1 RMS(Cart)= 0.00038473 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000026 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 9.44863 -0.00179 -0.00000 0.00000 0.00000 9.44863 R2 8.10083 -0.00062 0.00023 0.00039 0.00063 8.10146 R3 1.82675 -0.00037 -0.00006 -0.00000 -0.00007 1.82668 R4 1.82259 0.00000 0.00000 0.00000 0.00000 1.82260 A1 1.78842 0.00001 0.00000 0.00001 0.00001 1.78843 A2 2.32738 -0.00078 -0.00016 -0.00034 -0.00050 2.32688 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-8.237984D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.0 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.2868 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9667 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4689 -DE/DX = 0.0 ! ! A2 A(1,3,2) 133.3489 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00912197 RMS(Int)= 0.00507294 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00507291 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00507291 Iteration 1 RMS(Cart)= 0.00234593 RMS(Int)= 0.00130694 Iteration 2 RMS(Cart)= 0.00060424 RMS(Int)= 0.00142652 Iteration 3 RMS(Cart)= 0.00015573 RMS(Int)= 0.00149168 Iteration 4 RMS(Cart)= 0.00004014 RMS(Int)= 0.00151035 Iteration 5 RMS(Cart)= 0.00001035 RMS(Int)= 0.00151528 Iteration 6 RMS(Cart)= 0.00000267 RMS(Int)= 0.00151656 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00151689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069030 -0.000000 -1.527574 2 8 0 -0.156823 -0.000000 3.485657 3 1 0 0.454862 0.000000 2.732248 4 1 0 -1.019191 0.000000 3.053752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.014000 0.000000 3 H 4.291917 0.970455 0.000000 4 H 4.678820 0.964479 1.508707 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 451.8557577 1.7323800 1.7257636 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.4745588594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.4737879009 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004445 0.000000 -0.009616 Rot= 1.000000 0.000000 0.000166 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773815698 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000047471 0.000000000 0.002409770 2 8 0.002264905 0.000000000 -0.005057229 3 1 -0.002258719 -0.000000000 0.002707515 4 1 0.000041286 -0.000000000 -0.000060057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057229 RMS 0.002019743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003445400 RMS 0.001614079 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 0.14109 R2 -0.07551 0.09800 R3 0.36474 -0.19896 1.29163 R4 -0.03311 0.01870 0.03543 0.56195 A1 0.01202 -0.00884 0.06061 -0.00171 0.16184 A2 -0.21471 0.18236 -0.63684 0.01500 -0.02820 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.47329 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01850 0.15886 0.56158 1.68586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.65596898D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01525347 RMS(Int)= 0.00013548 Iteration 2 RMS(Cart)= 0.00012513 RMS(Int)= 0.00002814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002814 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.47509 -0.00252 0.00000 0.00000 -0.00000 9.47509 R2 8.11055 0.00011 0.00000 0.02714 0.02719 8.13773 R3 1.83389 -0.00345 0.00000 -0.00732 -0.00728 1.82661 R4 1.82260 -0.00001 0.00000 0.00004 0.00004 1.82264 A1 1.78843 -0.00013 0.00000 0.00016 0.00016 1.78859 A2 2.33727 0.00008 0.00000 -0.01866 -0.01861 2.31867 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002757 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.026000 0.001800 NO RMS Displacement 0.015219 0.001200 NO Predicted change in Energy=-1.320480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074188 0.000000 -1.527371 2 8 0 -0.160751 0.000000 3.485882 3 1 0 0.460752 -0.000000 2.745578 4 1 0 -1.015995 -0.000000 3.039993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.014000 0.000000 3 H 4.306303 0.966600 0.000000 4 H 4.663455 0.964500 1.505810 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 451.5019795 1.7324781 1.7258557 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.4918672912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.4910969432 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007918 0.000000 0.000254 Rot= 1.000000 0.000000 -0.000202 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773829036 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000048527 -0.000000000 0.002398113 2 8 -0.000057162 -0.000000000 -0.002326682 3 1 0.000110624 0.000000000 -0.000072507 4 1 -0.000004935 0.000000000 0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398113 RMS 0.000965554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001775963 RMS 0.000779818 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= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 5.0454D-01 1.0122D-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 0.14270 R2 -0.07643 0.09824 R3 0.37195 -0.20331 1.32386 R4 -0.03289 0.01850 0.03632 0.56196 A1 0.01235 -0.00905 0.06211 -0.00167 0.16191 A2 -0.21750 0.18437 -0.64905 0.01475 -0.02876 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.47754 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01777 0.15885 0.56155 1.72216 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.93671167D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00893. Iteration 1 RMS(Cart)= 0.00038265 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.47509 -0.00178 -0.00000 0.00000 0.00000 9.47509 R2 8.13773 -0.00062 0.00024 0.00039 0.00063 8.13836 R3 1.82661 -0.00036 -0.00007 -0.00000 -0.00007 1.82654 R4 1.82264 0.00000 0.00000 0.00000 0.00000 1.82264 A1 1.78859 0.00001 0.00000 0.00001 0.00001 1.78860 A2 2.31867 -0.00077 -0.00017 -0.00033 -0.00050 2.31817 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-7.645408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.014 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3063 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9666 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4786 -DE/DX = 0.0 ! ! A2 A(1,3,2) 132.8499 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914865 RMS(Int)= 0.00506142 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00506139 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00506139 Iteration 1 RMS(Cart)= 0.00234220 RMS(Int)= 0.00129807 Iteration 2 RMS(Cart)= 0.00060055 RMS(Int)= 0.00141650 Iteration 3 RMS(Cart)= 0.00015408 RMS(Int)= 0.00148072 Iteration 4 RMS(Cart)= 0.00003954 RMS(Int)= 0.00149904 Iteration 5 RMS(Cart)= 0.00001015 RMS(Int)= 0.00150385 Iteration 6 RMS(Cart)= 0.00000260 RMS(Int)= 0.00150509 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00150541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071031 -0.000000 -1.537639 2 8 0 -0.159240 -0.000000 3.489587 3 1 0 0.458335 0.000000 2.741154 4 1 0 -1.018246 -0.000000 3.050980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.028000 0.000000 3 H 4.311414 0.970336 0.000000 4 H 4.685364 0.964504 1.508736 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 451.0948794 1.7227269 1.7161728 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.4228461788 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.4220789324 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004451 -0.000000 -0.009613 Rot= 1.000000 -0.000000 0.000163 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773753368 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000046724 0.000000000 0.002385737 2 8 0.002259551 0.000000000 -0.004984727 3 1 -0.002255060 -0.000000000 0.002657725 4 1 0.000042233 -0.000000000 -0.000058735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004984727 RMS 0.001995851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003411099 RMS 0.001596487 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 0.14270 R2 -0.07643 0.09824 R3 0.37195 -0.20331 1.32386 R4 -0.03289 0.01850 0.03632 0.56196 A1 0.01235 -0.00905 0.06211 -0.00167 0.16191 A2 -0.21750 0.18437 -0.64905 0.01475 -0.02876 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.47754 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01784 0.15886 0.56156 1.72245 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.59038520D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01535711 RMS(Int)= 0.00013761 Iteration 2 RMS(Cart)= 0.00012698 RMS(Int)= 0.00002836 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002836 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.50154 -0.00248 0.00000 0.00000 -0.00000 9.50154 R2 8.14739 0.00010 0.00000 0.02738 0.02743 8.17483 R3 1.83367 -0.00341 0.00000 -0.00723 -0.00719 1.82648 R4 1.82265 -0.00001 0.00000 0.00004 0.00004 1.82269 A1 1.78860 -0.00013 0.00000 0.00016 0.00016 1.78876 A2 2.32861 0.00008 0.00000 -0.01879 -0.01873 2.30988 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002740 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.026148 0.001800 NO RMS Displacement 0.015322 0.001200 NO Predicted change in Energy=-1.287712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076211 0.000000 -1.537451 2 8 0 -0.163226 0.000000 3.489796 3 1 0 0.464194 -0.000000 2.754594 4 1 0 -1.014939 -0.000000 3.037143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.028000 0.000000 3 H 4.325932 0.966529 0.000000 4 H 4.669916 0.964525 1.505878 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 450.7856361 1.7228202 1.7162610 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.4399463805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.4391797190 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007965 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000199 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773766377 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000047821 -0.000000000 0.002374541 2 8 -0.000055073 -0.000000000 -0.002305673 3 1 0.000107865 0.000000000 -0.000069887 4 1 -0.000004971 0.000000000 0.000001019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002374541 RMS 0.000956401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001761591 RMS 0.000772835 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= -1.30D-05 DEPred=-1.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0196D-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 0.14425 R2 -0.07730 0.09844 R3 0.37903 -0.20752 1.35597 R4 -0.03268 0.01830 0.03723 0.56196 A1 0.01269 -0.00925 0.06362 -0.00163 0.16198 A2 -0.22019 0.18627 -0.66099 0.01449 -0.02932 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48165 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01714 0.15885 0.56153 1.75833 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.81501582D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00919. Iteration 1 RMS(Cart)= 0.00038089 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.50154 -0.00176 -0.00000 0.00000 0.00000 9.50154 R2 8.17483 -0.00061 0.00025 0.00038 0.00063 8.17546 R3 1.82648 -0.00035 -0.00007 -0.00000 -0.00007 1.82641 R4 1.82269 0.00000 0.00000 0.00000 0.00000 1.82269 A1 1.78876 0.00001 0.00000 0.00001 0.00001 1.78877 A2 2.30988 -0.00076 -0.00017 -0.00032 -0.00049 2.30939 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-7.114831D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.028 -DE/DX = -0.0018 ! ! R2 R(1,3) 4.3259 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9665 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4885 -DE/DX = 0.0 ! ! A2 A(1,3,2) 132.3463 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00917497 RMS(Int)= 0.00504981 Iteration 2 RMS(Cart)= 0.00002145 RMS(Int)= 0.00504978 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00504978 Iteration 1 RMS(Cart)= 0.00233826 RMS(Int)= 0.00128917 Iteration 2 RMS(Cart)= 0.00059680 RMS(Int)= 0.00140645 Iteration 3 RMS(Cart)= 0.00015242 RMS(Int)= 0.00146974 Iteration 4 RMS(Cart)= 0.00003893 RMS(Int)= 0.00148770 Iteration 5 RMS(Cart)= 0.00000995 RMS(Int)= 0.00149240 Iteration 6 RMS(Cart)= 0.00000254 RMS(Int)= 0.00149361 Iteration 7 RMS(Cart)= 0.00000065 RMS(Int)= 0.00149392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073056 -0.000000 -1.547717 2 8 0 -0.161686 -0.000000 3.493504 3 1 0 0.461802 0.000000 2.750145 4 1 0 -1.017242 0.000000 3.048150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.042000 0.000000 3 H 4.331015 0.970217 0.000000 4 H 4.691852 0.964529 1.508767 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 450.3507389 1.7131519 1.7066597 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.3714183800 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.3706547691 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004457 -0.000000 -0.009609 Rot= 1.000000 -0.000000 0.000160 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773691638 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000046008 0.000000000 0.002362064 2 8 0.002253455 0.000000000 -0.004912388 3 1 -0.002250620 -0.000000000 0.002607736 4 1 0.000043173 -0.000000000 -0.000057412 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912388 RMS 0.001971924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003376375 RMS 0.001578839 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 0.14425 R2 -0.07730 0.09844 R3 0.37903 -0.20752 1.35597 R4 -0.03268 0.01830 0.03723 0.56196 A1 0.01269 -0.00925 0.06362 -0.00163 0.16198 A2 -0.22019 0.18627 -0.66099 0.01449 -0.02932 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48165 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01720 0.15885 0.56154 1.75866 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.52601025D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01545545 RMS(Int)= 0.00013965 Iteration 2 RMS(Cart)= 0.00012877 RMS(Int)= 0.00002854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002854 Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52800 -0.00245 0.00000 0.00000 -0.00000 9.52800 R2 8.18443 0.00009 0.00000 0.02763 0.02768 8.21211 R3 1.83344 -0.00338 0.00000 -0.00714 -0.00710 1.82634 R4 1.82269 -0.00001 0.00000 0.00004 0.00004 1.82274 A1 1.78877 -0.00013 0.00000 0.00017 0.00017 1.78894 A2 2.31986 0.00007 0.00000 -0.01890 -0.01884 2.30102 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.026284 0.001800 NO RMS Displacement 0.015420 0.001200 NO Predicted change in Energy=-1.255560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078257 -0.000000 -1.547546 2 8 0 -0.165730 -0.000000 3.493694 3 1 0 0.467626 0.000000 2.763693 4 1 0 -1.013821 0.000000 3.034241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.042000 0.000000 3 H 4.345662 0.966458 0.000000 4 H 4.676329 0.964550 1.505948 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 450.0877224 1.7132403 1.7067436 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.3883120160 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.3875489645 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008009 -0.000000 0.000199 Rot= 1.000000 -0.000000 -0.000196 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773704325 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000047170 0.000000000 0.002351177 2 8 -0.000053721 0.000000000 -0.002284289 3 1 0.000105911 -0.000000000 -0.000067857 4 1 -0.000005020 -0.000000000 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351177 RMS 0.000947231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001747243 RMS 0.000765895 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= -1.27D-05 DEPred=-1.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 5.0454D-01 1.0269D-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 0.14576 R2 -0.07813 0.09861 R3 0.38602 -0.21161 1.38814 R4 -0.03246 0.01809 0.03817 0.56197 A1 0.01302 -0.00946 0.06514 -0.00158 0.16205 A2 -0.22279 0.18809 -0.67275 0.01423 -0.02987 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48565 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01653 0.15885 0.56150 1.79432 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.72087788D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00942. Iteration 1 RMS(Cart)= 0.00038036 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.52800 -0.00175 -0.00000 0.00000 0.00000 9.52800 R2 8.21211 -0.00060 0.00026 0.00037 0.00064 8.21275 R3 1.82634 -0.00035 -0.00007 -0.00000 -0.00007 1.82627 R4 1.82274 0.00000 0.00000 0.00000 0.00000 1.82274 A1 1.78894 0.00001 0.00000 0.00001 0.00001 1.78895 A2 2.30102 -0.00076 -0.00018 -0.00031 -0.00049 2.30052 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 0.000051 0.000300 YES Maximum Displacement 0.000648 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-6.712123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.042 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.3457 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9665 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.4986 -DE/DX = 0.0 ! ! A2 A(1,3,2) 131.8385 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920090 RMS(Int)= 0.00503814 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00503810 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00503810 Iteration 1 RMS(Cart)= 0.00233412 RMS(Int)= 0.00128026 Iteration 2 RMS(Cart)= 0.00059300 RMS(Int)= 0.00139639 Iteration 3 RMS(Cart)= 0.00015075 RMS(Int)= 0.00145876 Iteration 4 RMS(Cart)= 0.00003833 RMS(Int)= 0.00147636 Iteration 5 RMS(Cart)= 0.00000975 RMS(Int)= 0.00148095 Iteration 6 RMS(Cart)= 0.00000248 RMS(Int)= 0.00148212 Iteration 7 RMS(Cart)= 0.00000063 RMS(Int)= 0.00148242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075105 -0.000000 -1.557809 2 8 0 -0.164160 -0.000000 3.497406 3 1 0 0.465261 0.000000 2.759220 4 1 0 -1.016177 0.000000 3.045265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.056000 0.000000 3 H 4.350717 0.970098 0.000000 4 H 4.698288 0.964554 1.508801 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 449.6245996 1.7036539 1.6972230 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.3202760075 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.3195159567 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004462 0.000000 -0.009604 Rot= 1.000000 0.000000 0.000157 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773630510 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045356 0.000000000 0.002338570 2 8 0.002246083 0.000000000 -0.004839661 3 1 -0.002244810 -0.000000000 0.002557175 4 1 0.000044083 -0.000000000 -0.000056083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004839661 RMS 0.001947682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003340577 RMS 0.001560895 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 0.14576 R2 -0.07813 0.09861 R3 0.38602 -0.21161 1.38814 R4 -0.03246 0.01809 0.03817 0.56197 A1 0.01302 -0.00946 0.06514 -0.00158 0.16205 A2 -0.22279 0.18809 -0.67275 0.01423 -0.02987 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48565 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01659 0.15885 0.56151 1.79470 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.46287763D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01555107 RMS(Int)= 0.00014165 Iteration 2 RMS(Cart)= 0.00013052 RMS(Int)= 0.00002869 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002869 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.55445 -0.00242 0.00000 0.00000 -0.00000 9.55445 R2 8.22166 0.00008 0.00000 0.02787 0.02792 8.24959 R3 1.83322 -0.00334 0.00000 -0.00705 -0.00702 1.82620 R4 1.82274 -0.00001 0.00000 0.00004 0.00004 1.82278 A1 1.78895 -0.00013 0.00000 0.00017 0.00017 1.78912 A2 2.31103 0.00006 0.00000 -0.01901 -0.01895 2.29208 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.026412 0.001800 NO RMS Displacement 0.015515 0.001200 NO Predicted change in Energy=-1.224039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080326 -0.000000 -1.557658 2 8 0 -0.168259 -0.000000 3.497577 3 1 0 0.471044 0.000000 2.772875 4 1 0 -1.012641 0.000000 3.031288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.056000 0.000000 3 H 4.365493 0.966385 0.000000 4 H 4.682696 0.964575 1.506021 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 449.4092089 1.7037372 1.6973026 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.3369648542 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.3362053377 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008052 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000193 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773642880 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000046605 0.000000000 0.002327861 2 8 -0.000053630 0.000000000 -0.002261975 3 1 0.000105335 -0.000000000 -0.000066820 4 1 -0.000005100 -0.000000000 0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002327861 RMS 0.000937910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001732737 RMS 0.000758937 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= -1.24D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 5.0454D-01 1.0341D-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 0.14725 R2 -0.07895 0.09876 R3 0.39300 -0.21565 1.42066 R4 -0.03224 0.01789 0.03913 0.56198 A1 0.01336 -0.00966 0.06670 -0.00154 0.16213 A2 -0.22535 0.18985 -0.68444 0.01395 -0.03042 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48959 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01594 0.15885 0.56148 1.83052 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.66528179D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00961. Iteration 1 RMS(Cart)= 0.00038196 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.55445 -0.00173 -0.00000 0.00000 0.00000 9.55446 R2 8.24959 -0.00059 0.00027 0.00037 0.00064 8.25023 R3 1.82620 -0.00034 -0.00007 -0.00000 -0.00007 1.82613 R4 1.82278 0.00000 0.00000 0.00000 0.00000 1.82279 A1 1.78912 0.00001 0.00000 0.00001 0.00001 1.78913 A2 2.29208 -0.00075 -0.00018 -0.00031 -0.00049 2.29159 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 0.000051 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-6.484928D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.056 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.3655 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9664 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5089 -DE/DX = 0.0 ! ! A2 A(1,3,2) 131.3266 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00922642 RMS(Int)= 0.00502640 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00502636 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00502636 Iteration 1 RMS(Cart)= 0.00232978 RMS(Int)= 0.00127133 Iteration 2 RMS(Cart)= 0.00058915 RMS(Int)= 0.00138632 Iteration 3 RMS(Cart)= 0.00014908 RMS(Int)= 0.00144777 Iteration 4 RMS(Cart)= 0.00003773 RMS(Int)= 0.00146503 Iteration 5 RMS(Cart)= 0.00000955 RMS(Int)= 0.00146950 Iteration 6 RMS(Cart)= 0.00000242 RMS(Int)= 0.00147064 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00147092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077178 0.000000 -1.567917 2 8 0 -0.166662 0.000000 3.501293 3 1 0 0.468708 0.000000 2.768380 4 1 0 -1.015050 -0.000000 3.042327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.070000 0.000000 3 H 4.370522 0.969977 0.000000 4 H 4.704674 0.964579 1.508836 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.9173762 1.6942320 1.6878620 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.2694195991 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.2686630344 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004466 0.000000 -0.009598 Rot= 1.000000 0.000000 0.000155 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773569990 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044796 -0.000000000 0.002315101 2 8 0.002236949 -0.000000000 -0.004766046 3 1 -0.002237094 0.000000000 0.002505690 4 1 0.000044941 0.000000000 -0.000054744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766046 RMS 0.001922865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003303102 RMS 0.001542433 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 0.14725 R2 -0.07895 0.09876 R3 0.39300 -0.21565 1.42066 R4 -0.03224 0.01789 0.03913 0.56198 A1 0.01336 -0.00966 0.06670 -0.00154 0.16213 A2 -0.22535 0.18985 -0.68444 0.01395 -0.03042 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48959 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01599 0.15885 0.56149 1.83095 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.40091839D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01564693 RMS(Int)= 0.00014367 Iteration 2 RMS(Cart)= 0.00013228 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002883 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00239 0.00000 0.00000 -0.00000 9.58091 R2 8.25909 0.00008 0.00000 0.02812 0.02817 8.28726 R3 1.83299 -0.00330 0.00000 -0.00697 -0.00693 1.82606 R4 1.82279 -0.00001 0.00000 0.00004 0.00004 1.82283 A1 1.78913 -0.00013 0.00000 0.00017 0.00017 1.78930 A2 2.30213 0.00006 0.00000 -0.01912 -0.01906 2.28307 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002682 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.026538 0.001800 NO RMS Displacement 0.015611 0.001200 NO Predicted change in Energy=-1.193112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082417 0.000000 -1.567787 2 8 0 -0.170816 0.000000 3.501442 3 1 0 0.474448 -0.000000 2.782143 4 1 0 -1.011397 -0.000000 3.028284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.070000 0.000000 3 H 4.385430 0.966311 0.000000 4 H 4.689016 0.964601 1.506095 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.7507295 1.6943101 1.6879371 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.2859050507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.2851489957 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008094 0.000000 0.000134 Rot= 1.000000 0.000000 -0.000191 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773582048 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000046143 -0.000000000 0.002304474 2 8 -0.000055221 -0.000000000 -0.002238312 3 1 0.000106591 0.000000000 -0.000067076 4 1 -0.000005226 0.000000000 0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304474 RMS 0.000928337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001717940 RMS 0.000751913 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= -1.21D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 5.0454D-01 1.0414D-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 0.14875 R2 -0.07977 0.09891 R3 0.40008 -0.21973 1.45397 R4 -0.03202 0.01768 0.04012 0.56199 A1 0.01370 -0.00987 0.06831 -0.00150 0.16220 A2 -0.22790 0.19159 -0.69627 0.01367 -0.03097 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.49353 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01536 0.15884 0.56145 1.86743 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.65569977D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00978. Iteration 1 RMS(Cart)= 0.00038639 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.58091 -0.00172 -0.00000 0.00000 0.00000 9.58091 R2 8.28726 -0.00058 0.00028 0.00038 0.00066 8.28792 R3 1.82606 -0.00033 -0.00007 -0.00000 -0.00007 1.82599 R4 1.82283 0.00000 0.00000 0.00000 0.00000 1.82284 A1 1.78930 0.00001 0.00000 0.00001 0.00001 1.78932 A2 2.28307 -0.00075 -0.00019 -0.00031 -0.00050 2.28257 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-6.465454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.07 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.3854 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9663 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5196 -DE/DX = 0.0 ! ! A2 A(1,3,2) 130.8104 -DE/DX = -0.0008 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925153 RMS(Int)= 0.00501459 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00501455 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00501455 Iteration 1 RMS(Cart)= 0.00232524 RMS(Int)= 0.00126240 Iteration 2 RMS(Cart)= 0.00058526 RMS(Int)= 0.00137624 Iteration 3 RMS(Cart)= 0.00014740 RMS(Int)= 0.00143677 Iteration 4 RMS(Cart)= 0.00003713 RMS(Int)= 0.00145369 Iteration 5 RMS(Cart)= 0.00000935 RMS(Int)= 0.00145805 Iteration 6 RMS(Cart)= 0.00000236 RMS(Int)= 0.00145916 Iteration 7 RMS(Cart)= 0.00000059 RMS(Int)= 0.00145944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079274 -0.000000 -1.578042 2 8 0 -0.169192 -0.000000 3.505163 3 1 0 0.472144 0.000000 2.777628 4 1 0 -1.013860 -0.000000 3.039333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.084000 0.000000 3 H 4.390435 0.969855 0.000000 4 H 4.711008 0.964604 1.508873 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.2296583 1.6848854 1.6785757 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.2188493418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.2180961905 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004468 -0.000000 -0.009591 Rot= 1.000000 -0.000000 0.000152 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773510089 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044346 0.000000000 0.002291544 2 8 0.002225650 0.000000000 -0.004691141 3 1 -0.002227029 -0.000000000 0.002452987 4 1 0.000045724 -0.000000000 -0.000053390 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691141 RMS 0.001897261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003263449 RMS 0.001523272 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 0.14875 R2 -0.07977 0.09891 R3 0.40008 -0.21973 1.45397 R4 -0.03202 0.01768 0.04012 0.56199 A1 0.01370 -0.00987 0.06831 -0.00150 0.16220 A2 -0.22790 0.19159 -0.69627 0.01367 -0.03097 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.49353 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01542 0.15884 0.56146 1.86791 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.33997589D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01574602 RMS(Int)= 0.00014577 Iteration 2 RMS(Cart)= 0.00013412 RMS(Int)= 0.00002898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002898 Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.60737 -0.00236 0.00000 0.00000 -0.00000 9.60737 R2 8.29672 0.00007 0.00000 0.02838 0.02843 8.32515 R3 1.83276 -0.00326 0.00000 -0.00688 -0.00684 1.82592 R4 1.82284 -0.00001 0.00000 0.00004 0.00004 1.82288 A1 1.78932 -0.00013 0.00000 0.00018 0.00018 1.78949 A2 2.29315 0.00005 0.00000 -0.01924 -0.01918 2.27398 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.026667 0.001800 NO RMS Displacement 0.015710 0.001200 NO Predicted change in Energy=-1.162696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084534 -0.000000 -1.577933 2 8 0 -0.173403 -0.000000 3.505290 3 1 0 0.477841 0.000000 2.791503 4 1 0 -1.010086 -0.000000 3.025221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.084000 0.000000 3 H 4.405478 0.966235 0.000000 4 H 4.695282 0.964626 1.506170 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 448.1126394 1.6849582 1.6786463 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.2351319801 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.2343793142 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008138 -0.000000 0.000099 Rot= 1.000000 -0.000000 -0.000188 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773521841 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045794 0.000000000 0.002280949 2 8 -0.000058773 0.000000000 -0.002213048 3 1 0.000109978 -0.000000000 -0.000068810 4 1 -0.000005411 -0.000000000 0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280949 RMS 0.000918455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702772 RMS 0.000744801 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= -1.18D-05 DEPred=-1.16D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.0454D-01 1.0490D-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 0.15029 R2 -0.08062 0.09908 R3 0.40739 -0.22395 1.48859 R4 -0.03179 0.01747 0.04116 0.56200 A1 0.01406 -0.01009 0.06998 -0.00145 0.16229 A2 -0.23051 0.19337 -0.70844 0.01338 -0.03155 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.49756 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01480 0.15884 0.56142 1.90570 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.69602590D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00990. Iteration 1 RMS(Cart)= 0.00039391 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.60737 -0.00170 -0.00000 0.00000 0.00000 9.60737 R2 8.32515 -0.00057 0.00028 0.00039 0.00067 8.32582 R3 1.82592 -0.00031 -0.00007 -0.00000 -0.00007 1.82585 R4 1.82288 0.00000 0.00000 0.00000 0.00000 1.82288 A1 1.78949 0.00001 0.00000 0.00001 0.00001 1.78951 A2 2.27398 -0.00075 -0.00019 -0.00032 -0.00051 2.27347 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-6.669183D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.084 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4055 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9662 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5305 -DE/DX = 0.0 ! ! A2 A(1,3,2) 130.2893 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00927624 RMS(Int)= 0.00500271 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00500267 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00500267 Iteration 1 RMS(Cart)= 0.00232050 RMS(Int)= 0.00125346 Iteration 2 RMS(Cart)= 0.00058131 RMS(Int)= 0.00136614 Iteration 3 RMS(Cart)= 0.00014571 RMS(Int)= 0.00142577 Iteration 4 RMS(Cart)= 0.00003653 RMS(Int)= 0.00144235 Iteration 5 RMS(Cart)= 0.00000916 RMS(Int)= 0.00144660 Iteration 6 RMS(Cart)= 0.00000230 RMS(Int)= 0.00144768 Iteration 7 RMS(Cart)= 0.00000058 RMS(Int)= 0.00144795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081398 -0.000000 -1.588182 2 8 0 -0.171753 0.000000 3.509017 3 1 0 0.475571 0.000000 2.786971 4 1 0 -1.012602 -0.000000 3.036277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.098000 0.000000 3 H 4.410462 0.969731 0.000000 4 H 4.717284 0.964630 1.508911 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 447.5617784 1.6756132 1.6693633 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.1685645927 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.1678147834 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004467 0.000000 -0.009582 Rot= 1.000000 0.000000 0.000149 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773450820 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044010 -0.000000000 0.002267842 2 8 0.002211925 -0.000000000 -0.004614700 3 1 -0.002214336 0.000000000 0.002398876 4 1 0.000046421 0.000000000 -0.000052018 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614700 RMS 0.001870737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221293 RMS 0.001503294 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 0.15029 R2 -0.08062 0.09908 R3 0.40739 -0.22395 1.48859 R4 -0.03179 0.01747 0.04116 0.56200 A1 0.01406 -0.01009 0.06998 -0.00145 0.16229 A2 -0.23051 0.19337 -0.70844 0.01338 -0.03155 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.49756 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01486 0.15884 0.56143 1.90624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.27981012D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01585092 RMS(Int)= 0.00014800 Iteration 2 RMS(Cart)= 0.00013607 RMS(Int)= 0.00002914 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002914 Iteration 1 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63382 -0.00233 0.00000 0.00000 -0.00000 9.63382 R2 8.33457 0.00006 0.00000 0.02864 0.02869 8.36326 R3 1.83253 -0.00322 0.00000 -0.00679 -0.00675 1.82577 R4 1.82289 -0.00001 0.00000 0.00004 0.00004 1.82293 A1 1.78951 -0.00012 0.00000 0.00018 0.00018 1.78969 A2 2.28409 0.00004 0.00000 -0.01936 -0.01930 2.26479 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.026802 0.001800 NO RMS Displacement 0.015814 0.001200 NO Predicted change in Energy=-1.132668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086679 0.000000 -1.588096 2 8 0 -0.176022 0.000000 3.509121 3 1 0 0.481223 -0.000000 2.800963 4 1 0 -1.008704 -0.000000 3.022094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.098000 0.000000 3 H 4.425647 0.966157 0.000000 4 H 4.701487 0.964652 1.506247 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 447.4951140 1.6756807 1.6694294 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.1846436994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.1838943518 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008185 0.000000 0.000063 Rot= 1.000000 0.000000 -0.000185 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773462269 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045553 -0.000000000 0.002257287 2 8 -0.000064347 -0.000000000 -0.002186155 3 1 0.000115561 0.000000000 -0.000072048 4 1 -0.000005660 0.000000000 0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.002257287 RMS 0.000908268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001687223 RMS 0.000737605 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= -1.14D-05 DEPred=-1.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 5.0454D-01 1.0570D-01 Trust test= 1.01D+00 RLast= 3.52D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15191 R2 -0.08153 0.09930 R3 0.41508 -0.22841 1.52509 R4 -0.03156 0.01725 0.04224 0.56201 A1 0.01443 -0.01032 0.07175 -0.00140 0.16237 A2 -0.23322 0.19523 -0.72119 0.01308 -0.03216 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50175 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01425 0.15884 0.56140 1.94599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78505561D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00995. Iteration 1 RMS(Cart)= 0.00040400 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.63382 -0.00169 -0.00000 0.00000 0.00000 9.63382 R2 8.36326 -0.00056 0.00029 0.00041 0.00069 8.36395 R3 1.82577 -0.00030 -0.00007 -0.00000 -0.00007 1.82570 R4 1.82293 0.00000 0.00000 0.00000 0.00000 1.82293 A1 1.78969 0.00001 0.00000 0.00001 0.00001 1.78970 A2 2.26479 -0.00075 -0.00019 -0.00033 -0.00052 2.26427 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-7.086798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.098 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4256 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9662 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5417 -DE/DX = 0.0 ! ! A2 A(1,3,2) 129.7629 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930055 RMS(Int)= 0.00499074 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00499071 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00499071 Iteration 1 RMS(Cart)= 0.00231555 RMS(Int)= 0.00124449 Iteration 2 RMS(Cart)= 0.00057731 RMS(Int)= 0.00135603 Iteration 3 RMS(Cart)= 0.00014402 RMS(Int)= 0.00141476 Iteration 4 RMS(Cart)= 0.00003593 RMS(Int)= 0.00143100 Iteration 5 RMS(Cart)= 0.00000897 RMS(Int)= 0.00143515 Iteration 6 RMS(Cart)= 0.00000224 RMS(Int)= 0.00143619 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00143645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083551 -0.000000 -1.598340 2 8 0 -0.174347 -0.000000 3.512853 3 1 0 0.478990 0.000000 2.796415 4 1 0 -1.011274 -0.000000 3.033153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.112000 0.000000 3 H 4.430613 0.969604 0.000000 4 H 4.723494 0.964656 1.508951 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.9139231 1.6664145 1.6602240 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.1185632090 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.1178166718 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004465 -0.000000 -0.009573 Rot= 1.000000 -0.000000 0.000146 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773392195 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043783 0.000000000 0.002244004 2 8 0.002195749 0.000000000 -0.004536719 3 1 -0.002198991 -0.000000000 0.002343340 4 1 0.000047026 -0.000000000 -0.000050624 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536719 RMS 0.001843280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003176593 RMS 0.001482491 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 0.15191 R2 -0.08153 0.09930 R3 0.41508 -0.22841 1.52509 R4 -0.03156 0.01725 0.04224 0.56201 A1 0.01443 -0.01032 0.07175 -0.00140 0.16237 A2 -0.23322 0.19523 -0.72119 0.01308 -0.03216 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50175 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01430 0.15884 0.56140 1.94658 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.22009715D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01596295 RMS(Int)= 0.00015039 Iteration 2 RMS(Cart)= 0.00013815 RMS(Int)= 0.00002933 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002933 Iteration 1 RMS(Cart)= 0.00001375 RMS(Int)= 0.00000734 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66028 -0.00230 0.00000 0.00000 -0.00000 9.66028 R2 8.37264 0.00005 0.00000 0.02893 0.02898 8.40162 R3 1.83229 -0.00318 0.00000 -0.00670 -0.00667 1.82562 R4 1.82294 -0.00002 0.00000 0.00004 0.00004 1.82298 A1 1.78970 -0.00012 0.00000 0.00019 0.00019 1.78989 A2 2.27492 0.00003 0.00000 -0.01949 -0.01943 2.25549 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.026947 0.001800 NO RMS Displacement 0.015926 0.001200 NO Predicted change in Energy=-1.102863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088856 0.000000 -1.598277 2 8 0 -0.178677 0.000000 3.512934 3 1 0 0.484598 -0.000000 2.810532 4 1 0 -1.007247 -0.000000 3.018893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.112000 0.000000 3 H 4.445947 0.966076 0.000000 4 H 4.707622 0.964678 1.506326 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.8982782 1.6664767 1.6602855 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.1344361245 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.1336900256 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008236 0.000000 0.000024 Rot= 1.000000 0.000000 -0.000183 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773403343 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045408 -0.000000000 0.002233565 2 8 -0.000071678 -0.000000000 -0.002157930 3 1 0.000123052 0.000000000 -0.000076573 4 1 -0.000005966 0.000000000 0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233565 RMS 0.000897855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671375 RMS 0.000730362 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= -1.11D-05 DEPred=-1.10D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 5.0454D-01 1.0655D-01 Trust test= 1.01D+00 RLast= 3.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15363 R2 -0.08252 0.09956 R3 0.42327 -0.23321 1.56395 R4 -0.03131 0.01703 0.04338 0.56202 A1 0.01483 -0.01057 0.07363 -0.00135 0.16246 A2 -0.23609 0.19719 -0.73470 0.01276 -0.03280 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50617 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01370 0.15883 0.56137 1.98889 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91373705D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00990. Iteration 1 RMS(Cart)= 0.00041535 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.66028 -0.00167 -0.00000 0.00000 0.00000 9.66028 R2 8.40162 -0.00056 0.00029 0.00043 0.00071 8.40234 R3 1.82562 -0.00028 -0.00007 -0.00000 -0.00007 1.82555 R4 1.82298 0.00000 0.00000 0.00000 0.00000 1.82298 A1 1.78989 0.00001 0.00000 0.00001 0.00001 1.78990 A2 2.25549 -0.00074 -0.00019 -0.00034 -0.00053 2.25496 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-7.673341D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.112 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4459 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9661 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5531 -DE/DX = 0.0 ! ! A2 A(1,3,2) 129.2302 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932449 RMS(Int)= 0.00497869 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00497865 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00497865 Iteration 1 RMS(Cart)= 0.00231040 RMS(Int)= 0.00123550 Iteration 2 RMS(Cart)= 0.00057325 RMS(Int)= 0.00134589 Iteration 3 RMS(Cart)= 0.00014232 RMS(Int)= 0.00140372 Iteration 4 RMS(Cart)= 0.00003534 RMS(Int)= 0.00141963 Iteration 5 RMS(Cart)= 0.00000877 RMS(Int)= 0.00142367 Iteration 6 RMS(Cart)= 0.00000218 RMS(Int)= 0.00142468 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00142493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085737 -0.000000 -1.608514 2 8 0 -0.176978 -0.000000 3.516673 3 1 0 0.482404 0.000000 2.805970 4 1 0 -1.009872 -0.000000 3.029953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.126000 0.000000 3 H 4.450894 0.969476 0.000000 4 H 4.729630 0.964682 1.508992 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.2862592 1.6572887 1.6511571 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.0688407754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.0680974416 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004462 -0.000000 -0.009563 Rot= 1.000000 -0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773334220 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043650 0.000000000 0.002220114 2 8 0.002177419 0.000000000 -0.004457519 3 1 -0.002181324 -0.000000000 0.002286613 4 1 0.000047555 -0.000000000 -0.000049208 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457519 RMS 0.001815051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003129710 RMS 0.001460995 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 0.15363 R2 -0.08252 0.09956 R3 0.42327 -0.23321 1.56395 R4 -0.03131 0.01703 0.04338 0.56202 A1 0.01483 -0.01057 0.07363 -0.00135 0.16246 A2 -0.23609 0.19719 -0.73470 0.01276 -0.03280 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50617 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01375 0.15884 0.56138 1.98953 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.16047242D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01608149 RMS(Int)= 0.00015293 Iteration 2 RMS(Cart)= 0.00014037 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002955 Iteration 1 RMS(Cart)= 0.00001385 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000341 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.68674 -0.00226 0.00000 0.00000 -0.00000 9.68674 R2 8.41097 0.00004 0.00000 0.02922 0.02927 8.44024 R3 1.83204 -0.00313 0.00000 -0.00662 -0.00658 1.82547 R4 1.82298 -0.00002 0.00000 0.00004 0.00004 1.82303 A1 1.78990 -0.00012 0.00000 0.00019 0.00019 1.79009 A2 2.26564 0.00002 0.00000 -0.01963 -0.01956 2.24608 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002572 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.027099 0.001800 NO RMS Displacement 0.016044 0.001200 NO Predicted change in Energy=-1.073098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091068 -0.000000 -1.608475 2 8 0 -0.181372 -0.000000 3.516729 3 1 0 0.487969 0.000000 2.820216 4 1 0 -1.005711 0.000000 3.015612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.126000 0.000000 3 H 4.466385 0.965995 0.000000 4 H 4.713678 0.964704 1.506406 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 446.3223484 1.6573454 1.6512138 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.0845024453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.0837595268 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008290 -0.000000 -0.000015 Rot= 1.000000 -0.000000 -0.000180 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773345066 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045330 0.000000000 0.002209920 2 8 -0.000080098 0.000000000 -0.002129044 3 1 0.000131738 -0.000000000 -0.000081847 4 1 -0.000006310 -0.000000000 0.000000970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209920 RMS 0.000887372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655414 RMS 0.000723138 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= -1.08D-05 DEPred=-1.07D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 5.0454D-01 1.0745D-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 0.15547 R2 -0.08360 0.09990 R3 0.43201 -0.23840 1.60554 R4 -0.03105 0.01680 0.04459 0.56203 A1 0.01525 -0.01083 0.07565 -0.00129 0.16256 A2 -0.23912 0.19930 -0.74908 0.01242 -0.03348 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.51084 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01316 0.15883 0.56134 2.03478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06486902D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00977. Iteration 1 RMS(Cart)= 0.00042675 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.68674 -0.00166 -0.00000 0.00000 0.00000 9.68674 R2 8.44024 -0.00055 0.00029 0.00045 0.00074 8.44098 R3 1.82547 -0.00026 -0.00006 -0.00000 -0.00007 1.82540 R4 1.82303 0.00000 0.00000 0.00000 0.00000 1.82303 A1 1.79009 0.00001 0.00000 0.00001 0.00001 1.79011 A2 2.24608 -0.00074 -0.00019 -0.00036 -0.00055 2.24553 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-8.353705D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.126 -DE/DX = -0.0017 ! ! R2 R(1,3) 4.4664 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.966 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5649 -DE/DX = 0.0 ! ! A2 A(1,3,2) 128.6907 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934806 RMS(Int)= 0.00496654 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00496650 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00496650 Iteration 1 RMS(Cart)= 0.00230502 RMS(Int)= 0.00122648 Iteration 2 RMS(Cart)= 0.00056913 RMS(Int)= 0.00133572 Iteration 3 RMS(Cart)= 0.00014061 RMS(Int)= 0.00139265 Iteration 4 RMS(Cart)= 0.00003474 RMS(Int)= 0.00140823 Iteration 5 RMS(Cart)= 0.00000858 RMS(Int)= 0.00141217 Iteration 6 RMS(Cart)= 0.00000212 RMS(Int)= 0.00141315 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00141339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087957 0.000000 -1.618706 2 8 0 -0.179648 0.000000 3.520476 3 1 0 0.485815 -0.000000 2.815641 4 1 0 -1.008392 -0.000000 3.026671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.140000 0.000000 3 H 4.471314 0.969346 0.000000 4 H 4.735686 0.964708 1.509036 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.6790713 1.6482348 1.6421617 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.0193908376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.0186506397 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004459 0.000000 -0.009551 Rot= 1.000000 0.000000 0.000141 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773276893 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043582 -0.000000000 0.002196315 2 8 0.002157522 -0.000000000 -0.004377693 3 1 -0.002161979 0.000000000 0.002229147 4 1 0.000048040 0.000000000 -0.000047769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377693 RMS 0.001786352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081357 RMS 0.001439068 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 0.15547 R2 -0.08360 0.09990 R3 0.43201 -0.23840 1.60554 R4 -0.03105 0.01680 0.04459 0.56203 A1 0.01525 -0.01083 0.07565 -0.00129 0.16256 A2 -0.23912 0.19930 -0.74908 0.01242 -0.03348 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.51084 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01321 0.15883 0.56135 2.03548 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.10064366D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01620431 RMS(Int)= 0.00015558 Iteration 2 RMS(Cart)= 0.00014267 RMS(Int)= 0.00002978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002978 Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00223 0.00000 0.00000 -0.00000 9.71319 R2 8.44956 0.00004 0.00000 0.02953 0.02958 8.47914 R3 1.83180 -0.00308 0.00000 -0.00652 -0.00649 1.82531 R4 1.82303 -0.00002 0.00000 0.00004 0.00004 1.82308 A1 1.79011 -0.00012 0.00000 0.00020 0.00020 1.79030 A2 2.25624 0.00001 0.00000 -0.01977 -0.01971 2.23654 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.027255 0.001800 NO RMS Displacement 0.016167 0.001200 NO Predicted change in Energy=-1.043227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093316 -0.000000 -1.618692 2 8 0 -0.184107 -0.000000 3.520505 3 1 0 0.491335 0.000000 2.830021 4 1 0 -1.004094 0.000000 3.012248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.140000 0.000000 3 H 4.486966 0.965914 0.000000 4 H 4.719653 0.964730 1.506491 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.7677327 1.6482860 1.6422137 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 27.0348341210 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 27.0340943156 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008347 -0.000000 -0.000056 Rot= 1.000000 -0.000000 -0.000178 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773287436 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045283 0.000000000 0.002186512 2 8 -0.000088692 0.000000000 -0.002100379 3 1 0.000140641 -0.000000000 -0.000087142 4 1 -0.000006665 -0.000000000 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002186512 RMS 0.000877010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639578 RMS 0.000716010 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= -1.05D-05 DEPred=-1.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 5.0454D-01 1.0839D-01 Trust test= 1.01D+00 RLast= 3.61D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15742 R2 -0.08478 0.10031 R3 0.44134 -0.24400 1.64996 R4 -0.03079 0.01655 0.04587 0.56205 A1 0.01570 -0.01112 0.07780 -0.00123 0.16266 A2 -0.24232 0.20153 -0.76436 0.01207 -0.03421 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.51577 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01263 0.15883 0.56131 2.08378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.21607010D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00961. Iteration 1 RMS(Cart)= 0.00043751 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00164 -0.00000 0.00000 0.00000 9.71319 R2 8.47914 -0.00054 0.00028 0.00047 0.00076 8.47990 R3 1.82531 -0.00024 -0.00006 -0.00000 -0.00006 1.82525 R4 1.82308 0.00001 0.00000 0.00000 0.00000 1.82308 A1 1.79030 0.00001 0.00000 0.00001 0.00001 1.79032 A2 2.23654 -0.00074 -0.00019 -0.00037 -0.00056 2.23597 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-9.034087D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.14 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.487 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9659 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9647 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5769 -DE/DX = 0.0 ! ! A2 A(1,3,2) 128.144 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937125 RMS(Int)= 0.00495428 Iteration 2 RMS(Cart)= 0.00002141 RMS(Int)= 0.00495424 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00495424 Iteration 1 RMS(Cart)= 0.00229943 RMS(Int)= 0.00121743 Iteration 2 RMS(Cart)= 0.00056496 RMS(Int)= 0.00132552 Iteration 3 RMS(Cart)= 0.00013889 RMS(Int)= 0.00138156 Iteration 4 RMS(Cart)= 0.00003415 RMS(Int)= 0.00139681 Iteration 5 RMS(Cart)= 0.00000840 RMS(Int)= 0.00140065 Iteration 6 RMS(Cart)= 0.00000206 RMS(Int)= 0.00140159 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00140183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090214 -0.000000 -1.628916 2 8 0 -0.182359 0.000000 3.524261 3 1 0 0.489222 0.000000 2.825432 4 1 0 -1.006832 -0.000000 3.023305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.154000 0.000000 3 H 4.491877 0.969217 0.000000 4 H 4.741660 0.964734 1.509083 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.0928518 1.6392521 1.6332369 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.9702058170 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.9694686888 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004456 0.000000 -0.009540 Rot= 1.000000 0.000000 0.000138 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773220205 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043543 -0.000000000 0.002172772 2 8 0.002136779 -0.000000000 -0.004297956 3 1 -0.002141756 0.000000000 0.002171495 4 1 0.000048519 0.000000000 -0.000046311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297956 RMS 0.001757557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003032424 RMS 0.001417029 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 0.15742 R2 -0.08478 0.10031 R3 0.44134 -0.24400 1.64996 R4 -0.03079 0.01655 0.04587 0.56205 A1 0.01570 -0.01112 0.07780 -0.00123 0.16266 A2 -0.24232 0.20153 -0.76436 0.01207 -0.03421 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.51577 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01268 0.15883 0.56132 2.08454 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.04047249D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01632839 RMS(Int)= 0.00015828 Iteration 2 RMS(Cart)= 0.00014502 RMS(Int)= 0.00003001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003001 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.73965 -0.00220 0.00000 0.00000 -0.00000 9.73965 R2 8.48842 0.00003 0.00000 0.02984 0.02989 8.51831 R3 1.83156 -0.00303 0.00000 -0.00643 -0.00639 1.82516 R4 1.82308 -0.00002 0.00000 0.00004 0.00004 1.82313 A1 1.79032 -0.00012 0.00000 0.00020 0.00020 1.79052 A2 2.24672 -0.00000 0.00000 -0.01991 -0.01985 2.22687 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002506 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.027429 0.001800 NO RMS Displacement 0.016291 0.001200 NO Predicted change in Energy=-1.013183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095600 0.000000 -1.628928 2 8 0 -0.186884 0.000000 3.524263 3 1 0 0.494695 -0.000000 2.839947 4 1 0 -1.002393 -0.000000 3.008800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.154000 0.000000 3 H 4.507693 0.965835 0.000000 4 H 4.725548 0.964757 1.506580 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 445.2350979 1.6392976 1.6332840 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.9854225592 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.9846858007 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008405 0.000000 -0.000099 Rot= 1.000000 0.000000 -0.000175 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773230443 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045224 -0.000000000 0.002163504 2 8 -0.000096557 -0.000000000 -0.002072770 3 1 0.000148785 0.000000000 -0.000091775 4 1 -0.000007004 0.000000000 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163504 RMS 0.000866944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624099 RMS 0.000709037 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= -1.02D-05 DEPred=-1.01D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 5.0454D-01 1.0933D-01 Trust test= 1.01D+00 RLast= 3.64D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15949 R2 -0.08604 0.10078 R3 0.45120 -0.24997 1.69710 R4 -0.03051 0.01630 0.04723 0.56206 A1 0.01618 -0.01142 0.08010 -0.00117 0.16277 A2 -0.24567 0.20388 -0.78045 0.01169 -0.03498 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.52093 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01211 0.15882 0.56128 2.13571 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.34292149D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00948. Iteration 1 RMS(Cart)= 0.00044676 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.73965 -0.00162 -0.00000 0.00000 0.00000 9.73965 R2 8.51831 -0.00053 0.00028 0.00050 0.00078 8.51909 R3 1.82516 -0.00022 -0.00006 -0.00000 -0.00006 1.82510 R4 1.82313 0.00001 0.00000 0.00000 0.00000 1.82313 A1 1.79052 0.00001 0.00000 0.00001 0.00001 1.79053 A2 2.22687 -0.00074 -0.00019 -0.00039 -0.00057 2.22630 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-9.606391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.154 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5077 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9658 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.5893 -DE/DX = 0.0 ! ! A2 A(1,3,2) 127.5901 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00939404 RMS(Int)= 0.00494193 Iteration 2 RMS(Cart)= 0.00002142 RMS(Int)= 0.00494189 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00494189 Iteration 1 RMS(Cart)= 0.00229363 RMS(Int)= 0.00120835 Iteration 2 RMS(Cart)= 0.00056073 RMS(Int)= 0.00131528 Iteration 3 RMS(Cart)= 0.00013716 RMS(Int)= 0.00137043 Iteration 4 RMS(Cart)= 0.00003356 RMS(Int)= 0.00138537 Iteration 5 RMS(Cart)= 0.00000821 RMS(Int)= 0.00138910 Iteration 6 RMS(Cart)= 0.00000201 RMS(Int)= 0.00139002 Iteration 7 RMS(Cart)= 0.00000049 RMS(Int)= 0.00139024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092506 0.000000 -1.639144 2 8 0 -0.185111 0.000000 3.528026 3 1 0 0.492624 -0.000000 2.835344 4 1 0 -1.005188 -0.000000 3.019855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.168000 0.000000 3 H 4.512585 0.969089 0.000000 4 H 4.747553 0.964761 1.509134 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 444.5283716 1.6303396 1.6243820 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.9212777507 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.9205436268 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004453 0.000000 -0.009527 Rot= 1.000000 0.000000 0.000135 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773164138 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043488 -0.000000000 0.002149657 2 8 0.002115951 -0.000000000 -0.004219051 3 1 -0.002121493 0.000000000 0.002114234 4 1 0.000049030 0.000000000 -0.000044840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004219051 RMS 0.001729058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002983846 RMS 0.001395213 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 0.15949 R2 -0.08604 0.10078 R3 0.45120 -0.24997 1.69710 R4 -0.03051 0.01630 0.04723 0.56206 A1 0.01618 -0.01142 0.08010 -0.00117 0.16277 A2 -0.24567 0.20388 -0.78045 0.01169 -0.03498 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.52093 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01216 0.15883 0.56129 2.13655 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.97993424D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01645004 RMS(Int)= 0.00016097 Iteration 2 RMS(Cart)= 0.00014735 RMS(Int)= 0.00003022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003022 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.76610 -0.00217 0.00000 0.00000 -0.00000 9.76610 R2 8.52755 0.00002 0.00000 0.03015 0.03020 8.55775 R3 1.83131 -0.00298 0.00000 -0.00633 -0.00629 1.82502 R4 1.82313 -0.00002 0.00000 0.00004 0.00004 1.82318 A1 1.79054 -0.00012 0.00000 0.00021 0.00021 1.79074 A2 2.23707 -0.00002 0.00000 -0.02006 -0.01999 2.21708 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002473 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.027683 0.001800 NO RMS Displacement 0.016412 0.001200 NO Predicted change in Energy=-9.829553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097920 0.000000 -1.639185 2 8 0 -0.189702 0.000000 3.528000 3 1 0 0.498045 -0.000000 2.849993 4 1 0 -1.000606 -0.000000 3.005273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.168000 0.000000 3 H 4.528564 0.965758 0.000000 4 H 4.731367 0.964784 1.506674 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 444.7253970 1.6303793 1.6244241 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.9362596199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.9355258435 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008461 0.000000 -0.000145 Rot= 1.000000 0.000000 -0.000172 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773174069 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000045106 -0.000000000 0.002141048 2 8 -0.000102885 -0.000000000 -0.002046941 3 1 0.000155290 0.000000000 -0.000095165 4 1 -0.000007299 0.000000000 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141048 RMS 0.000857317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001609181 RMS 0.000702266 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= -9.93D-06 DEPred=-9.83D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-02 DXNew= 5.0454D-01 1.1027D-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 0.16162 R2 -0.08737 0.10129 R3 0.46148 -0.25623 1.74661 R4 -0.03021 0.01604 0.04866 0.56208 A1 0.01668 -0.01174 0.08252 -0.00111 0.16289 A2 -0.24912 0.20631 -0.79719 0.01130 -0.03578 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.52624 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01160 0.15882 0.56125 2.19015 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.42284179D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00939. Iteration 1 RMS(Cart)= 0.00045368 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.76610 -0.00161 -0.00000 0.00000 0.00000 9.76610 R2 8.55775 -0.00053 0.00028 0.00051 0.00080 8.55854 R3 1.82502 -0.00021 -0.00006 -0.00000 -0.00006 1.82496 R4 1.82318 0.00001 0.00000 0.00000 0.00000 1.82318 A1 1.79074 0.00001 0.00000 0.00001 0.00002 1.79076 A2 2.21708 -0.00074 -0.00019 -0.00039 -0.00058 2.21650 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 0.000761 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-9.968417D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.168 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5286 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9658 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6019 -DE/DX = 0.0 ! ! A2 A(1,3,2) 127.0292 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00941641 RMS(Int)= 0.00492948 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00492944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00492944 Iteration 1 RMS(Cart)= 0.00228761 RMS(Int)= 0.00119924 Iteration 2 RMS(Cart)= 0.00055646 RMS(Int)= 0.00130503 Iteration 3 RMS(Cart)= 0.00013543 RMS(Int)= 0.00135930 Iteration 4 RMS(Cart)= 0.00003297 RMS(Int)= 0.00137391 Iteration 5 RMS(Cart)= 0.00000802 RMS(Int)= 0.00137755 Iteration 6 RMS(Cart)= 0.00000195 RMS(Int)= 0.00137843 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00137865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094834 0.000000 -1.649392 2 8 0 -0.187904 0.000000 3.531772 3 1 0 0.496016 -0.000000 2.845374 4 1 0 -1.003460 -0.000000 3.016328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.182000 0.000000 3 H 4.533434 0.968963 0.000000 4 H 4.753371 0.964788 1.509190 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.9866920 1.6214964 1.6155961 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.8725988454 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8718676616 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004452 0.000000 -0.009514 Rot= 1.000000 0.000000 0.000132 -0.000000 Ang= 0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773108667 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043373 -0.000000000 0.002127130 2 8 0.002095748 -0.000000000 -0.004141680 3 1 -0.002101977 0.000000000 0.002057915 4 1 0.000049602 0.000000000 -0.000043365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004141680 RMS 0.001701222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002936509 RMS 0.001373936 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 0.16162 R2 -0.08737 0.10129 R3 0.46148 -0.25623 1.74661 R4 -0.03021 0.01604 0.04866 0.56208 A1 0.01668 -0.01174 0.08252 -0.00111 0.16289 A2 -0.24912 0.20631 -0.79719 0.01130 -0.03578 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.52624 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01165 0.15882 0.56126 2.19105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.91914871D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01656544 RMS(Int)= 0.00016355 Iteration 2 RMS(Cart)= 0.00014958 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003039 Iteration 1 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.79256 -0.00214 0.00000 0.00000 -0.00000 9.79256 R2 8.56695 0.00001 0.00000 0.03045 0.03050 8.59745 R3 1.83108 -0.00294 0.00000 -0.00623 -0.00619 1.82488 R4 1.82318 -0.00002 0.00000 0.00004 0.00004 1.82323 A1 1.79076 -0.00012 0.00000 0.00021 0.00021 1.79097 A2 2.22730 -0.00003 0.00000 -0.02019 -0.02012 2.20718 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.027927 0.001800 NO RMS Displacement 0.016527 0.001200 NO Predicted change in Energy=-9.526074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100272 0.000000 -1.649462 2 8 0 -0.192558 0.000000 3.531716 3 1 0 0.501381 -0.000000 2.860152 4 1 0 -0.998733 -0.000000 3.001676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.182000 0.000000 3 H 4.549572 0.965686 0.000000 4 H 4.737122 0.964811 1.506775 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 444.2398524 1.6215302 1.6156330 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.8873382729 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8866074146 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008514 -0.000000 -0.000193 Rot= 1.000000 -0.000000 -0.000170 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773118291 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044890 -0.000000000 0.002119264 2 8 -0.000107059 -0.000000000 -0.002023424 3 1 0.000159476 0.000000000 -0.000096890 4 1 -0.000007527 0.000000000 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119264 RMS 0.000848228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594981 RMS 0.000695724 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= -9.62D-06 DEPred=-9.53D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 5.0454D-01 1.1118D-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 0.16379 R2 -0.08872 0.10183 R3 0.47205 -0.26268 1.79796 R4 -0.02991 0.01577 0.05016 0.56210 A1 0.01720 -0.01208 0.08505 -0.00104 0.16301 A2 -0.25262 0.20877 -0.81433 0.01089 -0.03661 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.53162 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01111 0.01134 0.15882 0.56121 2.24642 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.44024147D-08 EMin= 1.11094314D-02 Quartic linear search produced a step of 0.00938. Iteration 1 RMS(Cart)= 0.00045780 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.79256 -0.00159 -0.00000 0.00000 0.00000 9.79256 R2 8.59745 -0.00052 0.00029 0.00052 0.00081 8.59825 R3 1.82488 -0.00019 -0.00006 -0.00000 -0.00006 1.82482 R4 1.82323 0.00001 0.00000 0.00000 0.00000 1.82323 A1 1.79097 0.00001 0.00000 0.00001 0.00002 1.79098 A2 2.20718 -0.00073 -0.00019 -0.00040 -0.00059 2.20659 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-1.004878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.182 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5496 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9657 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6149 -DE/DX = 0.0 ! ! A2 A(1,3,2) 126.462 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00943832 RMS(Int)= 0.00491697 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00491693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00491693 Iteration 1 RMS(Cart)= 0.00228139 RMS(Int)= 0.00119013 Iteration 2 RMS(Cart)= 0.00055214 RMS(Int)= 0.00129477 Iteration 3 RMS(Cart)= 0.00013370 RMS(Int)= 0.00134816 Iteration 4 RMS(Cart)= 0.00003238 RMS(Int)= 0.00136246 Iteration 5 RMS(Cart)= 0.00000784 RMS(Int)= 0.00136600 Iteration 6 RMS(Cart)= 0.00000190 RMS(Int)= 0.00136686 Iteration 7 RMS(Cart)= 0.00000046 RMS(Int)= 0.00136707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097193 0.000000 -1.659660 2 8 0 -0.190734 0.000000 3.535497 3 1 0 0.499394 -0.000000 2.855515 4 1 0 -1.001649 -0.000000 3.012730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.196000 0.000000 3 H 4.554418 0.968841 0.000000 4 H 4.759126 0.964815 1.509253 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.4691223 1.6127218 1.6068782 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.8241622319 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8234339252 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004451 0.000000 -0.009500 Rot= 1.000000 0.000000 0.000130 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773053763 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043160 -0.000000000 0.002105309 2 8 0.002076723 -0.000000000 -0.004066402 3 1 -0.002083815 0.000000000 0.002002988 4 1 0.000050251 0.000000000 -0.000041895 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066402 RMS 0.001674344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002891112 RMS 0.001353446 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 0.16379 R2 -0.08872 0.10183 R3 0.47205 -0.26268 1.79796 R4 -0.02991 0.01577 0.05016 0.56210 A1 0.01720 -0.01208 0.08505 -0.00104 0.16301 A2 -0.25262 0.20877 -0.81433 0.01089 -0.03661 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.53162 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01115 0.01134 0.15882 0.56122 2.24740 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.85841491D-05 EMin= 1.11537283D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01667147 RMS(Int)= 0.00016596 Iteration 2 RMS(Cart)= 0.00015166 RMS(Int)= 0.00003052 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003052 Iteration 1 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.81902 -0.00211 0.00000 0.00000 -0.00000 9.81902 R2 8.60660 0.00000 0.00000 0.03073 0.03079 8.63739 R3 1.83084 -0.00289 0.00000 -0.00613 -0.00609 1.82475 R4 1.82324 -0.00002 0.00000 0.00004 0.00004 1.82328 A1 1.79098 -0.00011 0.00000 0.00022 0.00022 1.79120 A2 2.21742 -0.00004 0.00000 -0.02031 -0.02024 2.19718 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 0.001076 0.000300 NO Maximum Displacement 0.028158 0.001800 NO RMS Displacement 0.016633 0.001200 NO Predicted change in Energy=-9.222916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102652 0.000000 -1.659762 2 8 0 -0.195448 0.000000 3.535409 3 1 0 0.504694 -0.000000 2.870415 4 1 0 -0.996776 -0.000000 2.998020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.196000 0.000000 3 H 4.570709 0.965617 0.000000 4 H 4.742825 0.964838 1.506883 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 443.7798806 1.6127494 1.6069097 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.8386534709 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.8379254678 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008562 -0.000000 -0.000243 Rot= 1.000000 -0.000000 -0.000167 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773063081 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044549 -0.000000000 0.002098224 2 8 -0.000108779 -0.000000000 -0.002002447 3 1 0.000160999 0.000000000 -0.000096794 4 1 -0.000007671 0.000000000 0.000001017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098224 RMS 0.000839717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581567 RMS 0.000689419 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= -9.32D-06 DEPred=-9.22D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.0454D-01 1.1203D-01 Trust test= 1.01D+00 RLast= 3.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16596 R2 -0.09007 0.10237 R3 0.48272 -0.26918 1.85047 R4 -0.02961 0.01549 0.05172 0.56212 A1 0.01773 -0.01241 0.08765 -0.00097 0.16314 A2 -0.25609 0.21120 -0.83160 0.01047 -0.03744 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.53698 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01064 0.01134 0.15881 0.56118 2.30373 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.38823791D-08 EMin= 1.06386983D-02 Quartic linear search produced a step of 0.00941. Iteration 1 RMS(Cart)= 0.00045816 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.81902 -0.00158 -0.00000 0.00000 0.00000 9.81902 R2 8.63739 -0.00051 0.00029 0.00052 0.00081 8.63820 R3 1.82475 -0.00018 -0.00006 -0.00000 -0.00006 1.82469 R4 1.82328 0.00001 0.00000 0.00000 0.00000 1.82328 A1 1.79120 0.00001 0.00000 0.00001 0.00002 1.79122 A2 2.19718 -0.00073 -0.00019 -0.00040 -0.00059 2.19659 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-9.811817D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.196 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.5707 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9656 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9648 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6282 -DE/DX = 0.0 ! ! A2 A(1,3,2) 125.8892 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00945974 RMS(Int)= 0.00490440 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00490436 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00490436 Iteration 1 RMS(Cart)= 0.00227498 RMS(Int)= 0.00118104 Iteration 2 RMS(Cart)= 0.00054778 RMS(Int)= 0.00128452 Iteration 3 RMS(Cart)= 0.00013197 RMS(Int)= 0.00133705 Iteration 4 RMS(Cart)= 0.00003180 RMS(Int)= 0.00135104 Iteration 5 RMS(Cart)= 0.00000766 RMS(Int)= 0.00135448 Iteration 6 RMS(Cart)= 0.00000185 RMS(Int)= 0.00135531 Iteration 7 RMS(Cart)= 0.00000044 RMS(Int)= 0.00135552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099580 0.000000 -1.669951 2 8 0 -0.193597 0.000000 3.539200 3 1 0 0.502749 -0.000000 2.865757 4 1 0 -0.999754 -0.000000 3.009076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.210000 0.000000 3 H 4.575528 0.968722 0.000000 4 H 4.764831 0.964842 1.509323 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.9771356 1.6040146 1.5982275 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.7759621321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.7752366404 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004453 0.000000 -0.009485 Rot= 1.000000 0.000000 0.000127 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772999393 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042821 -0.000000000 0.002084263 2 8 0.002059258 -0.000000000 -0.003993619 3 1 -0.002067423 0.000000000 0.001949795 4 1 0.000050987 0.000000000 -0.000040439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993619 RMS 0.001648628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002848151 RMS 0.001333920 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 0.16596 R2 -0.09007 0.10237 R3 0.48272 -0.26918 1.85047 R4 -0.02961 0.01549 0.05172 0.56212 A1 0.01773 -0.01241 0.08765 -0.00097 0.16314 A2 -0.25609 0.21120 -0.83160 0.01047 -0.03744 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.53698 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01068 0.01134 0.15882 0.56119 2.30478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.79810727D-05 EMin= 1.06815426D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01676538 RMS(Int)= 0.00016815 Iteration 2 RMS(Cart)= 0.00015354 RMS(Int)= 0.00003057 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003057 Iteration 1 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84547 -0.00208 0.00000 0.00000 -0.00000 9.84547 R2 8.64649 -0.00000 0.00000 0.03100 0.03106 8.67755 R3 1.83062 -0.00285 0.00000 -0.00603 -0.00599 1.82463 R4 1.82329 -0.00002 0.00000 0.00004 0.00004 1.82333 A1 1.79122 -0.00011 0.00000 0.00022 0.00022 1.79144 A2 2.20745 -0.00005 0.00000 -0.02041 -0.02035 2.18711 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 0.001061 0.000300 NO Maximum Displacement 0.028371 0.001800 NO RMS Displacement 0.016727 0.001200 NO Predicted change in Energy=-8.921980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105056 -0.000000 -1.670086 2 8 0 -0.198367 -0.000000 3.539078 3 1 0 0.507978 0.000000 2.880771 4 1 0 -0.994737 0.000000 2.994320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.210000 0.000000 3 H 4.591961 0.965552 0.000000 4 H 4.748496 0.964866 1.506998 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 443.3469844 1.6040360 1.5982535 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.7902015452 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.7894763357 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008602 -0.000000 -0.000297 Rot= 1.000000 -0.000000 -0.000164 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.773008407 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000044066 0.000000000 0.002077962 2 8 -0.000107948 0.000000000 -0.001984027 3 1 0.000159735 -0.000000000 -0.000094896 4 1 -0.000007721 -0.000000000 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077962 RMS 0.000831788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568949 RMS 0.000683344 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= -9.01D-06 DEPred=-8.92D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 5.0454D-01 1.1282D-01 Trust test= 1.01D+00 RLast= 3.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16807 R2 -0.09139 0.10288 R3 0.49331 -0.27559 1.90338 R4 -0.02930 0.01522 0.05332 0.56214 A1 0.01826 -0.01275 0.09031 -0.00089 0.16327 A2 -0.25948 0.21355 -0.84870 0.01004 -0.03828 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.54220 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01019 0.01134 0.15881 0.56115 2.36117 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.26736534D-08 EMin= 1.01913502D-02 Quartic linear search produced a step of 0.00943. Iteration 1 RMS(Cart)= 0.00045351 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.84547 -0.00157 -0.00000 0.00000 0.00000 9.84547 R2 8.67755 -0.00050 0.00029 0.00052 0.00081 8.67836 R3 1.82463 -0.00018 -0.00006 -0.00000 -0.00006 1.82457 R4 1.82333 0.00001 0.00000 0.00000 0.00000 1.82334 A1 1.79144 0.00001 0.00000 0.00002 0.00002 1.79146 A2 2.18711 -0.00072 -0.00019 -0.00039 -0.00058 2.18653 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-9.254351D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.21 -DE/DX = -0.0016 ! ! R2 R(1,3) 4.592 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9656 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6419 -DE/DX = 0.0 ! ! A2 A(1,3,2) 125.312 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00948060 RMS(Int)= 0.00489183 Iteration 2 RMS(Cart)= 0.00002147 RMS(Int)= 0.00489178 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00489178 Iteration 1 RMS(Cart)= 0.00226840 RMS(Int)= 0.00117197 Iteration 2 RMS(Cart)= 0.00054340 RMS(Int)= 0.00127432 Iteration 3 RMS(Cart)= 0.00013024 RMS(Int)= 0.00132599 Iteration 4 RMS(Cart)= 0.00003122 RMS(Int)= 0.00133967 Iteration 5 RMS(Cart)= 0.00000748 RMS(Int)= 0.00134302 Iteration 6 RMS(Cart)= 0.00000179 RMS(Int)= 0.00134383 Iteration 7 RMS(Cart)= 0.00000043 RMS(Int)= 0.00134402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101988 -0.000000 -1.680266 2 8 0 -0.196487 -0.000000 3.542879 3 1 0 0.506073 0.000000 2.876088 4 1 0 -0.997779 0.000000 3.005381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.224000 0.000000 3 H 4.596749 0.968608 0.000000 4 H 4.770506 0.964870 1.509400 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 442.5122653 1.5953742 1.5896431 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.7279936029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.7272708652 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004457 -0.000000 -0.009470 Rot= 1.000000 -0.000000 0.000124 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772945526 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042344 0.000000000 0.002064018 2 8 0.002043619 0.000000000 -0.003923616 3 1 -0.002053083 -0.000000000 0.001898601 4 1 0.000051808 -0.000000000 -0.000039003 ------------------------------------------------------------------- Cartesian Forces: Max 0.003923616 RMS 0.001624221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002807979 RMS 0.001315480 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 0.16807 R2 -0.09139 0.10288 R3 0.49331 -0.27559 1.90338 R4 -0.02930 0.01522 0.05332 0.56214 A1 0.01826 -0.01275 0.09031 -0.00089 0.16327 A2 -0.25948 0.21355 -0.84870 0.01004 -0.03828 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 A2 D1 A2 0.54220 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01023 0.01134 0.15881 0.56116 2.36231 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.73858578D-05 EMin= 1.02328383D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01684423 RMS(Int)= 0.00017003 Iteration 2 RMS(Cart)= 0.00015515 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003055 Iteration 1 RMS(Cart)= 0.00001426 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.87193 -0.00205 0.00000 0.00000 -0.00000 9.87193 R2 8.68660 -0.00001 0.00000 0.03125 0.03130 8.71790 R3 1.83040 -0.00281 0.00000 -0.00592 -0.00589 1.82452 R4 1.82334 -0.00002 0.00000 0.00004 0.00004 1.82338 A1 1.79146 -0.00011 0.00000 0.00023 0.00023 1.79169 A2 2.19741 -0.00006 0.00000 -0.02050 -0.02043 2.17698 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002354 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.028562 0.001800 NO RMS Displacement 0.016806 0.001200 NO Predicted change in Energy=-8.625096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107476 -0.000000 -1.680435 2 8 0 -0.201308 -0.000000 3.542722 3 1 0 0.511221 0.000000 2.891202 4 1 0 -0.992619 0.000000 2.990594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.224000 0.000000 3 H 4.613313 0.965492 0.000000 4 H 4.754155 0.964894 1.507121 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 442.9426307 1.5953891 1.5896635 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.7419793649 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.7412568884 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008635 0.000000 -0.000353 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772954240 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043444 0.000000000 0.002058484 2 8 -0.000104527 0.000000000 -0.001968100 3 1 0.000155634 -0.000000000 -0.000091271 4 1 -0.000007663 -0.000000000 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058484 RMS 0.000824429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557104 RMS 0.000677493 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= -8.71D-06 DEPred=-8.63D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.0454D-01 1.1352D-01 Trust test= 1.01D+00 RLast= 3.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17010 R2 -0.09265 0.10335 R3 0.50364 -0.28178 1.95585 R4 -0.02899 0.01494 0.05495 0.56217 A1 0.01878 -0.01309 0.09297 -0.00081 0.16341 A2 -0.26271 0.21576 -0.86530 0.00960 -0.03911 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.54719 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00977 0.01134 0.15881 0.56111 2.41775 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08254482D-08 EMin= 9.77085539D-03 Quartic linear search produced a step of 0.00935. Iteration 1 RMS(Cart)= 0.00044241 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.87193 -0.00156 -0.00000 0.00000 0.00000 9.87193 R2 8.71790 -0.00050 0.00029 0.00050 0.00080 8.71869 R3 1.82452 -0.00017 -0.00006 -0.00000 -0.00006 1.82446 R4 1.82338 0.00001 0.00000 0.00000 0.00000 1.82339 A1 1.79169 0.00001 0.00000 0.00002 0.00002 1.79170 A2 2.17698 -0.00072 -0.00019 -0.00037 -0.00056 2.17642 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 0.000733 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-8.395454D-09 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) 4.6133 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9655 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.656 -DE/DX = 0.0 ! ! A2 A(1,3,2) 124.7318 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00950086 RMS(Int)= 0.00487927 Iteration 2 RMS(Cart)= 0.00002149 RMS(Int)= 0.00487922 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00487922 Iteration 1 RMS(Cart)= 0.00226167 RMS(Int)= 0.00116297 Iteration 2 RMS(Cart)= 0.00053902 RMS(Int)= 0.00126419 Iteration 3 RMS(Cart)= 0.00012853 RMS(Int)= 0.00131501 Iteration 4 RMS(Cart)= 0.00003065 RMS(Int)= 0.00132840 Iteration 5 RMS(Cart)= 0.00000731 RMS(Int)= 0.00133166 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.00133244 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00133262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104412 -0.000000 -1.690605 2 8 0 -0.199397 -0.000000 3.546533 3 1 0 0.509356 0.000000 2.886489 4 1 0 -0.995729 0.000000 3.001664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.238000 0.000000 3 H 4.618063 0.968498 0.000000 4 H 4.776174 0.964898 1.509485 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.0759979 1.5867995 1.5811241 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.6802520009 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6795319574 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004464 0.000000 -0.009454 Rot= 1.000000 0.000000 0.000122 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772892128 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000041728 0.000000000 0.002044567 2 8 0.002030057 0.000000000 -0.003856632 3 1 -0.002041044 -0.000000000 0.001849657 4 1 0.000052716 -0.000000000 -0.000037592 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856632 RMS 0.001601250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770917 RMS 0.001298233 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 0.17010 R2 -0.09265 0.10335 R3 0.50364 -0.28178 1.95585 R4 -0.02899 0.01494 0.05495 0.56217 A1 0.01878 -0.01309 0.09297 -0.00081 0.16341 A2 -0.26271 0.21576 -0.86530 0.00960 -0.03911 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.54719 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00981 0.01134 0.15881 0.56112 2.41897 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.68015566D-05 EMin= 9.81110302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01690441 RMS(Int)= 0.00017154 Iteration 2 RMS(Cart)= 0.00015642 RMS(Int)= 0.00003043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003043 Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.89839 -0.00203 0.00000 0.00000 -0.00000 9.89838 R2 8.72687 -0.00002 0.00000 0.03147 0.03152 8.75839 R3 1.83020 -0.00277 0.00000 -0.00582 -0.00579 1.82441 R4 1.82339 -0.00002 0.00000 0.00004 0.00004 1.82344 A1 1.79170 -0.00011 0.00000 0.00023 0.00023 1.79194 A2 2.18732 -0.00006 0.00000 -0.02056 -0.02049 2.16684 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.028723 0.001800 NO RMS Displacement 0.016866 0.001200 NO Predicted change in Energy=-8.333820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109905 0.000000 -1.690811 2 8 0 -0.204261 0.000000 3.546339 3 1 0 0.514414 -0.000000 2.901689 4 1 0 -0.990430 -0.000000 2.986865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.238000 0.000000 3 H 4.634741 0.965436 0.000000 4 H 4.759829 0.964921 1.507252 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 442.5681294 1.5868079 1.5811388 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.6939835551 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6932637521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008657 0.000000 -0.000411 Rot= 1.000000 0.000000 -0.000159 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772900546 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000042694 -0.000000000 0.002039778 2 8 -0.000098401 -0.000000000 -0.001954634 3 1 0.000148572 0.000000000 -0.000085953 4 1 -0.000007477 0.000000000 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039778 RMS 0.000817634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546002 RMS 0.000671857 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= -8.42D-06 DEPred=-8.33D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.0454D-01 1.1411D-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 0.17199 R2 -0.09380 0.10375 R3 0.51348 -0.28757 2.00689 R4 -0.02868 0.01468 0.05658 0.56219 A1 0.01928 -0.01341 0.09560 -0.00074 0.16354 A2 -0.26572 0.21779 -0.88104 0.00917 -0.03990 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55184 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00938 0.01134 0.15880 0.56108 2.47236 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83999431D-08 EMin= 9.38093454D-03 Quartic linear search produced a step of 0.00911. Iteration 1 RMS(Cart)= 0.00042316 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.89838 -0.00155 -0.00000 0.00000 0.00000 9.89839 R2 8.75839 -0.00049 0.00029 0.00048 0.00077 8.75916 R3 1.82441 -0.00017 -0.00005 -0.00000 -0.00006 1.82435 R4 1.82344 0.00001 0.00000 0.00000 0.00000 1.82344 A1 1.79194 0.00001 0.00000 0.00002 0.00002 1.79196 A2 2.16684 -0.00071 -0.00019 -0.00035 -0.00054 2.16630 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-7.261532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.238 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6347 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6705 -DE/DX = 0.0 ! ! A2 A(1,3,2) 124.1506 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00952047 RMS(Int)= 0.00486677 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00486672 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00486672 Iteration 1 RMS(Cart)= 0.00225482 RMS(Int)= 0.00115406 Iteration 2 RMS(Cart)= 0.00053464 RMS(Int)= 0.00125416 Iteration 3 RMS(Cart)= 0.00012683 RMS(Int)= 0.00130415 Iteration 4 RMS(Cart)= 0.00003009 RMS(Int)= 0.00131725 Iteration 5 RMS(Cart)= 0.00000714 RMS(Int)= 0.00132042 Iteration 6 RMS(Cart)= 0.00000169 RMS(Int)= 0.00132117 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00132135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106842 -0.000000 -1.700970 2 8 0 -0.202317 -0.000000 3.550162 3 1 0 0.512586 0.000000 2.896940 4 1 0 -0.993609 -0.000000 2.997950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.252000 0.000000 3 H 4.639447 0.968393 0.000000 4 H 4.781862 0.964925 1.509578 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.6696566 1.5782897 1.5726698 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.6327322840 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6320148758 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004475 -0.000000 -0.009437 Rot= 1.000000 -0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772839168 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000040989 0.000000000 0.002025884 2 8 0.002018923 0.000000000 -0.003792960 3 1 -0.002031652 -0.000000000 0.001803282 4 1 0.000053719 -0.000000000 -0.000036206 ------------------------------------------------------------------- Cartesian Forces: Max 0.003792960 RMS 0.001579877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002737396 RMS 0.001282320 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 0.17199 R2 -0.09380 0.10375 R3 0.51348 -0.28757 2.00689 R4 -0.02868 0.01468 0.05658 0.56219 A1 0.01928 -0.01341 0.09560 -0.00074 0.16354 A2 -0.26572 0.21779 -0.88104 0.00917 -0.03990 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55184 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00942 0.01134 0.15881 0.56109 2.47367 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.62305305D-05 EMin= 9.42007724D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01694113 RMS(Int)= 0.00017255 Iteration 2 RMS(Cart)= 0.00015726 RMS(Int)= 0.00003019 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003019 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000778 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.92484 -0.00200 0.00000 0.00000 -0.00000 9.92484 R2 8.76728 -0.00003 0.00000 0.03164 0.03169 8.79898 R3 1.83000 -0.00274 0.00000 -0.00572 -0.00568 1.82431 R4 1.82344 -0.00002 0.00000 0.00004 0.00004 1.82349 A1 1.79196 -0.00011 0.00000 0.00024 0.00024 1.79220 A2 2.17723 -0.00007 0.00000 -0.02059 -0.02052 2.15671 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.028846 0.001800 NO RMS Displacement 0.016903 0.001200 NO Predicted change in Energy=-8.049368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112333 0.000000 -1.701213 2 8 0 -0.207216 0.000000 3.549929 3 1 0 0.517544 -0.000000 2.912204 4 1 0 -0.988176 -0.000000 2.983161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.252000 0.000000 3 H 4.656218 0.965385 0.000000 4 H 4.765550 0.964949 1.507391 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 442.2244971 1.5782915 1.5726786 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.6462097285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.6454925409 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008666 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000156 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772847296 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000041838 -0.000000000 0.002021797 2 8 -0.000089241 -0.000000000 -0.001943745 3 1 0.000138221 0.000000000 -0.000078782 4 1 -0.000007142 0.000000000 0.000000731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021797 RMS 0.000811423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535638 RMS 0.000666439 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= -8.13D-06 DEPred=-8.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D-01 1.1455D-01 Trust test= 1.01D+00 RLast= 3.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17371 R2 -0.09481 0.10405 R3 0.52261 -0.29281 2.05540 R4 -0.02839 0.01442 0.05820 0.56222 A1 0.01976 -0.01370 0.09814 -0.00066 0.16367 A2 -0.26843 0.21956 -0.89556 0.00876 -0.04064 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55603 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.01134 0.15880 0.56104 2.52372 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.55218838D-08 EMin= 9.02433517D-03 Quartic linear search produced a step of 0.00875. Iteration 1 RMS(Cart)= 0.00039666 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000028 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 9.92484 -0.00154 -0.00000 0.00000 0.00000 9.92484 R2 8.79898 -0.00048 0.00028 0.00045 0.00073 8.79970 R3 1.82431 -0.00018 -0.00005 -0.00000 -0.00005 1.82426 R4 1.82349 0.00001 0.00000 0.00000 0.00000 1.82349 A1 1.79220 0.00001 0.00000 0.00002 0.00002 1.79222 A2 2.15671 -0.00070 -0.00018 -0.00033 -0.00051 2.15620 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-5.923529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.252 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6562 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.6854 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.5704 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00953937 RMS(Int)= 0.00485438 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00485434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00485434 Iteration 1 RMS(Cart)= 0.00224789 RMS(Int)= 0.00114527 Iteration 2 RMS(Cart)= 0.00053029 RMS(Int)= 0.00124427 Iteration 3 RMS(Cart)= 0.00012516 RMS(Int)= 0.00129345 Iteration 4 RMS(Cart)= 0.00002955 RMS(Int)= 0.00130626 Iteration 5 RMS(Cart)= 0.00000697 RMS(Int)= 0.00130935 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00131008 Iteration 7 RMS(Cart)= 0.00000039 RMS(Int)= 0.00131026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109269 -0.000000 -1.711361 2 8 0 -0.205237 -0.000000 3.553764 3 1 0 0.515752 0.000000 2.907413 4 1 0 -0.991428 -0.000000 2.994266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.266000 0.000000 3 H 4.660872 0.968295 0.000000 4 H 4.787602 0.964953 1.509680 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.2943423 1.5698441 1.5642794 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.5854303347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.5847155042 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004489 -0.000000 -0.009420 Rot= 1.000000 -0.000000 0.000117 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772786614 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000040148 0.000000000 0.002007914 2 8 0.002010477 0.000000000 -0.003732772 3 1 -0.002025150 -0.000000000 0.001759702 4 1 0.000054822 -0.000000000 -0.000034844 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732772 RMS 0.001560207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002707723 RMS 0.001267833 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 0.17371 R2 -0.09481 0.10405 R3 0.52261 -0.29281 2.05540 R4 -0.02839 0.01442 0.05820 0.56222 A1 0.01976 -0.01370 0.09814 -0.00066 0.16367 A2 -0.26843 0.21956 -0.89556 0.00876 -0.04064 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55603 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00906 0.01134 0.15880 0.56105 2.52513 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.56754946D-05 EMin= 9.06251047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01695040 RMS(Int)= 0.00017299 Iteration 2 RMS(Cart)= 0.00015758 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002983 Iteration 1 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.95130 -0.00198 0.00000 0.00000 -0.00000 9.95130 R2 8.80777 -0.00003 0.00000 0.03177 0.03182 8.83959 R3 1.82981 -0.00271 0.00000 -0.00562 -0.00558 1.82423 R4 1.82350 -0.00002 0.00000 0.00004 0.00004 1.82354 A1 1.79222 -0.00011 0.00000 0.00025 0.00025 1.79247 A2 2.16716 -0.00007 0.00000 -0.02058 -0.02051 2.14664 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.028925 0.001800 NO RMS Displacement 0.016913 0.001200 NO Predicted change in Energy=-7.773123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114749 -0.000000 -1.711643 2 8 0 -0.210160 -0.000000 3.553492 3 1 0 0.520598 0.000000 2.922720 4 1 0 -0.985870 0.000000 2.979513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.266000 0.000000 3 H 4.677711 0.965340 0.000000 4 H 4.771352 0.964976 1.507538 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.9124537 1.5698392 1.5642823 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.5986551668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.5979405376 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008661 -0.000000 -0.000533 Rot= 1.000000 -0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772794461 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000040905 0.000000000 0.002004443 2 8 -0.000076939 0.000000000 -0.001935372 3 1 0.000124480 -0.000000000 -0.000069735 4 1 -0.000006636 -0.000000000 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.002004443 RMS 0.000805784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525954 RMS 0.000661242 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= -7.85D-06 DEPred=-7.77D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1481D-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 0.17520 R2 -0.09564 0.10423 R3 0.53078 -0.29731 2.10019 R4 -0.02811 0.01417 0.05975 0.56225 A1 0.02020 -0.01397 0.10054 -0.00058 0.16380 A2 -0.27077 0.22101 -0.90843 0.00836 -0.04132 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.55964 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00870 0.01134 0.15880 0.56101 2.57052 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24050275D-08 EMin= 8.70227305D-03 Quartic linear search produced a step of 0.00841. Iteration 1 RMS(Cart)= 0.00036529 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000026 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 9.95130 -0.00153 -0.00000 0.00000 0.00000 9.95130 R2 8.83959 -0.00047 0.00027 0.00041 0.00067 8.84027 R3 1.82423 -0.00018 -0.00005 -0.00000 -0.00005 1.82418 R4 1.82354 0.00001 0.00000 0.00000 0.00000 1.82354 A1 1.79247 0.00001 0.00000 0.00002 0.00002 1.79249 A2 2.14664 -0.00069 -0.00017 -0.00029 -0.00047 2.14618 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-4.495545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.266 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6777 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7008 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9937 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00955752 RMS(Int)= 0.00484215 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00484211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00484211 Iteration 1 RMS(Cart)= 0.00224091 RMS(Int)= 0.00113664 Iteration 2 RMS(Cart)= 0.00052599 RMS(Int)= 0.00123456 Iteration 3 RMS(Cart)= 0.00012352 RMS(Int)= 0.00128295 Iteration 4 RMS(Cart)= 0.00002901 RMS(Int)= 0.00129549 Iteration 5 RMS(Cart)= 0.00000681 RMS(Int)= 0.00129849 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.00129920 Iteration 7 RMS(Cart)= 0.00000038 RMS(Int)= 0.00129937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111682 -0.000000 -1.721780 2 8 0 -0.208146 -0.000000 3.557339 3 1 0 0.518841 0.000000 2.917882 4 1 0 -0.989195 0.000000 2.990640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.280000 0.000000 3 H 4.682309 0.968202 0.000000 4 H 4.793426 0.964980 1.509790 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.9509121 1.5614620 1.5559522 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.5383443613 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.5376320521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004505 0.000000 -0.009401 Rot= 1.000000 0.000000 0.000114 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772734441 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000039236 0.000000000 0.001990553 2 8 0.002004690 0.000000000 -0.003675963 3 1 -0.002021459 -0.000000000 0.001718921 4 1 0.000056005 -0.000000000 -0.000033511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003675963 RMS 0.001542200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681843 RMS 0.001254739 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 0.17520 R2 -0.09564 0.10423 R3 0.53078 -0.29731 2.10019 R4 -0.02811 0.01417 0.05975 0.56225 A1 0.02020 -0.01397 0.10054 -0.00058 0.16380 A2 -0.27077 0.22101 -0.90843 0.00836 -0.04132 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.55964 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00874 0.01134 0.15880 0.56102 2.57203 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.51403872D-05 EMin= 8.73961047D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01693084 RMS(Int)= 0.00017282 Iteration 2 RMS(Cart)= 0.00015738 RMS(Int)= 0.00002934 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002934 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.97775 -0.00195 0.00000 0.00000 -0.00000 9.97775 R2 8.84828 -0.00004 0.00000 0.03185 0.03190 8.88018 R3 1.82964 -0.00268 0.00000 -0.00552 -0.00548 1.82415 R4 1.82355 -0.00003 0.00000 0.00004 0.00004 1.82359 A1 1.79249 -0.00011 0.00000 0.00025 0.00025 1.79274 A2 2.15715 -0.00008 0.00000 -0.02054 -0.02047 2.13668 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.028956 0.001800 NO RMS Displacement 0.016894 0.001200 NO Predicted change in Energy=-7.507067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117142 0.000000 -1.722100 2 8 0 -0.213082 0.000000 3.557028 3 1 0 0.523564 -0.000000 2.933205 4 1 0 -0.983523 -0.000000 2.975950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.280000 0.000000 3 H 4.699189 0.965299 0.000000 4 H 4.777268 0.965003 1.507693 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 441.6324710 1.5614503 1.5559491 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.5513208305 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.5506087041 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008639 0.000000 -0.000596 Rot= 1.000000 0.000000 -0.000149 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772742018 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000039930 -0.000000000 0.001987601 2 8 -0.000061872 -0.000000000 -0.001928982 3 1 0.000107809 0.000000000 -0.000059215 4 1 -0.000006008 0.000000000 0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987601 RMS 0.000800631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516780 RMS 0.000656245 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= -7.58D-06 DEPred=-7.51D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1489D-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 0.17642 R2 -0.09628 0.10426 R3 0.53776 -0.30091 2.14014 R4 -0.02785 0.01395 0.06123 0.56228 A1 0.02058 -0.01420 0.10274 -0.00051 0.16392 A2 -0.27267 0.22210 -0.91931 0.00799 -0.04190 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56255 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00842 0.01134 0.15879 0.56097 2.61147 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.41595965D-03 Quartic linear search produced a step of 0.00800. Iteration 1 RMS(Cart)= 0.00032843 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000025 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 9.97775 -0.00152 -0.00000 0.00000 0.00000 9.97775 R2 8.88018 -0.00046 0.00026 0.00036 0.00061 8.88079 R3 1.82415 -0.00019 -0.00004 -0.00000 -0.00005 1.82411 R4 1.82359 0.00000 0.00000 0.00000 0.00000 1.82359 A1 1.79274 0.00001 0.00000 0.00002 0.00002 1.79276 A2 2.13668 -0.00068 -0.00016 -0.00026 -0.00042 2.13627 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-3.083681D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.28 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.6992 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7165 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.423 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00957486 RMS(Int)= 0.00483014 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00483009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00483009 Iteration 1 RMS(Cart)= 0.00223393 RMS(Int)= 0.00112819 Iteration 2 RMS(Cart)= 0.00052176 RMS(Int)= 0.00122507 Iteration 3 RMS(Cart)= 0.00012192 RMS(Int)= 0.00127269 Iteration 4 RMS(Cart)= 0.00002849 RMS(Int)= 0.00128496 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.00128789 Iteration 6 RMS(Cart)= 0.00000156 RMS(Int)= 0.00128858 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00128874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114070 0.000000 -1.732225 2 8 0 -0.211031 0.000000 3.560887 3 1 0 0.521841 0.000000 2.928317 4 1 0 -0.986923 -0.000000 2.987103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.294000 0.000000 3 H 4.703726 0.968115 0.000000 4 H 4.799367 0.965006 1.509909 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.6398149 1.5531426 1.5476874 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.4914733639 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4907635209 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004524 -0.000000 -0.009382 Rot= 1.000000 -0.000000 0.000112 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772682630 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000038287 -0.000000000 0.001973678 2 8 0.002001382 -0.000000000 -0.003622356 3 1 -0.002020382 0.000000000 0.001680867 4 1 0.000057288 0.000000000 -0.000032189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003622356 RMS 0.001525763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659568 RMS 0.001242959 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 0.17642 R2 -0.09628 0.10426 R3 0.53776 -0.30091 2.14014 R4 -0.02785 0.01395 0.06123 0.56228 A1 0.02058 -0.01420 0.10274 -0.00051 0.16392 A2 -0.27267 0.22210 -0.91931 0.00799 -0.04190 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56255 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00845 0.01134 0.15880 0.56099 2.61309 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.46278345D-05 EMin= 8.45259716D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01688065 RMS(Int)= 0.00017200 Iteration 2 RMS(Cart)= 0.00015659 RMS(Int)= 0.00002872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002872 Iteration 1 RMS(Cart)= 0.00001336 RMS(Int)= 0.00000671 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.00421 -0.00193 0.00000 0.00000 -0.00000 10.00421 R2 8.88875 -0.00004 0.00000 0.03187 0.03192 8.92067 R3 1.82947 -0.00266 0.00000 -0.00542 -0.00539 1.82408 R4 1.82360 -0.00003 0.00000 0.00004 0.00004 1.82364 A1 1.79276 -0.00011 0.00000 0.00026 0.00026 1.79302 A2 2.14726 -0.00008 0.00000 -0.02046 -0.02039 2.12687 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.028936 0.001800 NO RMS Displacement 0.016845 0.001200 NO Predicted change in Energy=-7.252523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119500 0.000000 -1.732585 2 8 0 -0.215969 0.000000 3.560536 3 1 0 0.526433 -0.000000 2.943630 4 1 0 -0.981146 -0.000000 2.972502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.294000 0.000000 3 H 4.720616 0.965263 0.000000 4 H 4.783333 0.965029 1.507855 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.3845175 1.5531244 1.5476785 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.5042075112 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.5034978334 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008601 0.000000 -0.000659 Rot= 1.000000 0.000000 -0.000146 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772689948 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000038944 -0.000000000 0.001971150 2 8 -0.000044457 -0.000000000 -0.001924152 3 1 0.000088622 0.000000000 -0.000047561 4 1 -0.000005222 0.000000000 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971150 RMS 0.000795897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507963 RMS 0.000651435 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= -7.32D-06 DEPred=-7.25D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1477D-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 0.17734 R2 -0.09667 0.10413 R3 0.54335 -0.30347 2.17415 R4 -0.02762 0.01376 0.06259 0.56230 A1 0.02090 -0.01438 0.10468 -0.00044 0.16403 A2 -0.27407 0.22279 -0.92783 0.00766 -0.04239 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56469 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00817 0.01134 0.15879 0.56094 2.64539 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.16619391D-03 Quartic linear search produced a step of 0.00754. Iteration 1 RMS(Cart)= 0.00028675 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.00421 -0.00151 -0.00000 0.00000 0.00000 10.00421 R2 8.92067 -0.00046 0.00024 0.00030 0.00054 8.92121 R3 1.82408 -0.00021 -0.00004 -0.00000 -0.00004 1.82404 R4 1.82364 0.00000 0.00000 0.00000 0.00000 1.82364 A1 1.79302 0.00001 0.00000 0.00002 0.00002 1.79304 A2 2.12687 -0.00067 -0.00015 -0.00021 -0.00037 2.12650 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.793902D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.294 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.7206 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9653 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7327 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8607 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00959137 RMS(Int)= 0.00481838 Iteration 2 RMS(Cart)= 0.00002166 RMS(Int)= 0.00481833 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481833 Iteration 1 RMS(Cart)= 0.00222697 RMS(Int)= 0.00111997 Iteration 2 RMS(Cart)= 0.00051760 RMS(Int)= 0.00121583 Iteration 3 RMS(Cart)= 0.00012036 RMS(Int)= 0.00126271 Iteration 4 RMS(Cart)= 0.00002799 RMS(Int)= 0.00127473 Iteration 5 RMS(Cart)= 0.00000651 RMS(Int)= 0.00127758 Iteration 6 RMS(Cart)= 0.00000151 RMS(Int)= 0.00127825 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116423 -0.000000 -1.742697 2 8 0 -0.213879 -0.000000 3.564408 3 1 0 0.524742 0.000000 2.938687 4 1 0 -0.984622 -0.000000 2.983683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.308000 0.000000 3 H 4.725088 0.968033 0.000000 4 H 4.805460 0.965032 1.510035 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3611251 1.5448854 1.5394845 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.4448175364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4441101059 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004545 -0.000000 -0.009362 Rot= 1.000000 -0.000000 0.000109 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772631168 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000037334 0.000000000 0.001957168 2 8 0.002000318 0.000000000 -0.003571679 3 1 -0.002021624 -0.000000000 0.001645391 4 1 0.000058639 -0.000000000 -0.000030880 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571679 RMS 0.001510760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640593 RMS 0.001232377 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 0.17734 R2 -0.09667 0.10413 R3 0.54335 -0.30347 2.17415 R4 -0.02762 0.01376 0.06259 0.56230 A1 0.02090 -0.01438 0.10468 -0.00044 0.16403 A2 -0.27407 0.22279 -0.92783 0.00766 -0.04239 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56469 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00820 0.01134 0.15879 0.56095 2.64712 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41388781D-05 EMin= 8.20226944D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01679778 RMS(Int)= 0.00017049 Iteration 2 RMS(Cart)= 0.00015521 RMS(Int)= 0.00002797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002797 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03067 -0.00191 0.00000 0.00000 -0.00000 10.03067 R2 8.92912 -0.00005 0.00000 0.03183 0.03188 8.96100 R3 1.82932 -0.00264 0.00000 -0.00533 -0.00530 1.82402 R4 1.82365 -0.00003 0.00000 0.00004 0.00004 1.82369 A1 1.79305 -0.00011 0.00000 0.00027 0.00027 1.79331 A2 2.13752 -0.00008 0.00000 -0.02033 -0.02027 2.11725 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.028861 0.001800 NO RMS Displacement 0.016763 0.001200 NO Predicted change in Energy=-7.010016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.121812 -0.000000 -1.743096 2 8 0 -0.218806 -0.000000 3.564017 3 1 0 0.529191 0.000000 2.953960 4 1 0 -0.978755 0.000000 2.969201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.308000 0.000000 3 H 4.741956 0.965231 0.000000 4 H 4.789582 0.965054 1.508023 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 441.1680965 1.5448607 1.5394699 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.4573164760 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4566091939 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008545 -0.000000 -0.000722 Rot= 1.000000 -0.000000 -0.000143 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772638239 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000037968 0.000000000 0.001954974 2 8 -0.000025039 0.000000000 -0.001920465 3 1 0.000067317 -0.000000000 -0.000035050 4 1 -0.000004310 -0.000000000 0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954974 RMS 0.000791515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001499376 RMS 0.000646808 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= -7.07D-06 DEPred=-7.01D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 5.0454D-01 1.1443D-01 Trust test= 1.01D+00 RLast= 3.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17792 R2 -0.09681 0.10383 R3 0.54737 -0.30488 2.20125 R4 -0.02742 0.01359 0.06380 0.56233 A1 0.02115 -0.01451 0.10632 -0.00038 0.16412 A2 -0.27494 0.22303 -0.93373 0.00738 -0.04275 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56596 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.01134 0.15879 0.56091 2.67122 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.95267273D-03 Quartic linear search produced a step of 0.00711. Iteration 1 RMS(Cart)= 0.00024288 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.03067 -0.00150 -0.00000 0.00000 0.00000 10.03067 R2 8.96100 -0.00045 0.00023 0.00024 0.00046 8.96146 R3 1.82402 -0.00022 -0.00004 -0.00000 -0.00004 1.82398 R4 1.82369 0.00000 0.00000 0.00000 0.00000 1.82369 A1 1.79331 0.00001 0.00000 0.00002 0.00002 1.79333 A2 2.11725 -0.00065 -0.00014 -0.00017 -0.00031 2.11694 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-7.271856D-10 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) 4.742 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7493 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3094 -DE/DX = -0.0007 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00960702 RMS(Int)= 0.00480693 Iteration 2 RMS(Cart)= 0.00002170 RMS(Int)= 0.00480688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480688 Iteration 1 RMS(Cart)= 0.00222009 RMS(Int)= 0.00111201 Iteration 2 RMS(Cart)= 0.00051356 RMS(Int)= 0.00120688 Iteration 3 RMS(Cart)= 0.00011885 RMS(Int)= 0.00125305 Iteration 4 RMS(Cart)= 0.00002751 RMS(Int)= 0.00126482 Iteration 5 RMS(Cart)= 0.00000637 RMS(Int)= 0.00126760 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126825 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118729 -0.000000 -1.753195 2 8 0 -0.216679 -0.000000 3.567903 3 1 0 0.527533 0.000000 2.948962 4 1 0 -0.982308 0.000000 2.980412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.322000 0.000000 3 H 4.746361 0.967956 0.000000 4 H 4.811736 0.965057 1.510169 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.1145210 1.5366898 1.5313430 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.3983784623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.3976733920 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004567 -0.000000 -0.009341 Rot= 1.000000 -0.000000 0.000107 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772580048 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000036399 0.000000000 0.001940912 2 8 0.002001064 0.000000000 -0.003523545 3 1 -0.002024700 -0.000000000 0.001612216 4 1 0.000060035 -0.000000000 -0.000029583 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523545 RMS 0.001496975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624404 RMS 0.001222805 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 0.17792 R2 -0.09681 0.10383 R3 0.54737 -0.30488 2.20125 R4 -0.02742 0.01359 0.06380 0.56233 A1 0.02115 -0.01451 0.10632 -0.00038 0.16412 A2 -0.27494 0.22303 -0.93373 0.00738 -0.04275 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56596 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00799 0.01134 0.15879 0.56092 2.67305 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36743451D-05 EMin= 7.98831188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01668186 RMS(Int)= 0.00016829 Iteration 2 RMS(Cart)= 0.00015321 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002710 Iteration 1 RMS(Cart)= 0.00001258 RMS(Int)= 0.00000627 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05712 -0.00189 0.00000 0.00000 -0.00000 10.05712 R2 8.96932 -0.00005 0.00000 0.03173 0.03177 9.00109 R3 1.82917 -0.00262 0.00000 -0.00523 -0.00521 1.82397 R4 1.82369 -0.00003 0.00000 0.00004 0.00004 1.82373 A1 1.79333 -0.00011 0.00000 0.00027 0.00027 1.79361 A2 2.12797 -0.00008 0.00000 -0.02017 -0.02011 2.10786 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.028728 0.001800 NO RMS Displacement 0.016649 0.001200 NO Predicted change in Energy=-6.779951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.124067 0.000000 -1.753633 2 8 0 -0.221582 0.000000 3.567474 3 1 0 0.531831 -0.000000 2.964165 4 1 0 -0.976365 -0.000000 2.966077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.322000 0.000000 3 H 4.763173 0.965201 0.000000 4 H 4.796047 0.965078 1.508197 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.9823727 1.5366590 1.5313229 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.4106508040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.4099458663 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008471 0.000000 -0.000783 Rot= 1.000000 0.000000 -0.000140 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772586884 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000037015 -0.000000000 0.001938974 2 8 -0.000004248 -0.000000000 -0.001917369 3 1 0.000044575 0.000000000 -0.000022133 4 1 -0.000003312 0.000000000 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001938974 RMS 0.000787390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490864 RMS 0.000642343 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= -6.84D-06 DEPred=-6.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.0454D-01 1.1387D-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 0.17815 R2 -0.09669 0.10335 R3 0.54968 -0.30505 2.22065 R4 -0.02726 0.01345 0.06484 0.56235 A1 0.02132 -0.01457 0.10761 -0.00033 0.16420 A2 -0.27522 0.22281 -0.93676 0.00716 -0.04298 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56631 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.01134 0.15879 0.56088 2.68811 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.77474933D-03 Quartic linear search produced a step of 0.00672. Iteration 1 RMS(Cart)= 0.00019789 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000018 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 10.05712 -0.00149 -0.00000 0.00000 0.00000 10.05712 R2 9.00109 -0.00044 0.00021 0.00017 0.00038 9.00147 R3 1.82397 -0.00024 -0.00003 -0.00000 -0.00004 1.82393 R4 1.82373 0.00000 0.00000 0.00000 0.00000 1.82373 A1 1.79361 0.00000 0.00000 0.00002 0.00002 1.79363 A2 2.10786 -0.00064 -0.00014 -0.00012 -0.00025 2.10761 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-4.864104D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.322 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.7632 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7662 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7717 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00962179 RMS(Int)= 0.00479583 Iteration 2 RMS(Cart)= 0.00002174 RMS(Int)= 0.00479578 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479578 Iteration 1 RMS(Cart)= 0.00221332 RMS(Int)= 0.00110432 Iteration 2 RMS(Cart)= 0.00050964 RMS(Int)= 0.00119824 Iteration 3 RMS(Cart)= 0.00011740 RMS(Int)= 0.00124373 Iteration 4 RMS(Cart)= 0.00002705 RMS(Int)= 0.00125527 Iteration 5 RMS(Cart)= 0.00000623 RMS(Int)= 0.00125799 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.00125861 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120977 0.000000 -1.763718 2 8 0 -0.219417 0.000000 3.571373 3 1 0 0.530205 -0.000000 2.959111 4 1 0 -0.979993 -0.000000 2.977316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.336000 0.000000 3 H 4.767510 0.967884 0.000000 4 H 4.818228 0.965080 1.510309 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.8992605 1.5285555 1.5232625 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.3521583567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.3514555957 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004589 -0.000000 -0.009320 Rot= 1.000000 -0.000000 0.000105 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772529268 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000035495 -0.000000000 0.001924816 2 8 0.002003110 -0.000000000 -0.003477556 3 1 -0.002029062 0.000000000 0.001581039 4 1 0.000061447 0.000000000 -0.000028299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003477556 RMS 0.001484177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002610413 RMS 0.001214039 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 0.17815 R2 -0.09669 0.10335 R3 0.54968 -0.30505 2.22065 R4 -0.02726 0.01345 0.06484 0.56235 A1 0.02132 -0.01457 0.10761 -0.00033 0.16420 A2 -0.27522 0.22281 -0.93676 0.00716 -0.04298 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.56631 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00781 0.01134 0.15879 0.56089 2.69005 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.32347603D-05 EMin= 7.81007306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01653335 RMS(Int)= 0.00016542 Iteration 2 RMS(Cart)= 0.00015063 RMS(Int)= 0.00002612 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002612 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.08358 -0.00187 0.00000 0.00000 -0.00000 10.08358 R2 9.00929 -0.00006 0.00000 0.03156 0.03160 9.04089 R3 1.82904 -0.00261 0.00000 -0.00515 -0.00512 1.82392 R4 1.82374 -0.00003 0.00000 0.00004 0.00004 1.82378 A1 1.79363 -0.00011 0.00000 0.00028 0.00028 1.79391 A2 2.11866 -0.00008 0.00000 -0.01996 -0.01990 2.09876 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002249 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.028539 0.001800 NO RMS Displacement 0.016502 0.001200 NO Predicted change in Energy=-6.562570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.126254 -0.000000 -1.764193 2 8 0 -0.224284 -0.000000 3.570906 3 1 0 0.534345 0.000000 2.974213 4 1 0 -0.973989 -0.000000 2.963156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.336000 0.000000 3 H 4.784232 0.965175 0.000000 4 H 4.802758 0.965100 1.508375 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.8260996 1.5285187 1.5232371 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.3642139530 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.3635113099 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008380 -0.000000 -0.000841 Rot= 1.000000 -0.000000 -0.000136 0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772535883 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000036093 0.000000000 0.001923060 2 8 0.000017233 0.000000000 -0.001914360 3 1 0.000021126 -0.000000000 -0.000009228 4 1 -0.000002266 -0.000000000 0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923060 RMS 0.000783426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482291 RMS 0.000638015 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= -6.62D-06 DEPred=-6.56D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.0454D-01 1.1309D-01 Trust test= 1.01D+00 RLast= 3.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17801 R2 -0.09629 0.10269 R3 0.55018 -0.30394 2.23179 R4 -0.02714 0.01335 0.06569 0.56237 A1 0.02141 -0.01458 0.10850 -0.00028 0.16426 A2 -0.27492 0.22213 -0.93679 0.00699 -0.04307 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.56571 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.01134 0.15878 0.56085 2.69549 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.63114345D-03 Quartic linear search produced a step of 0.00642. Iteration 1 RMS(Cart)= 0.00015363 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 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 10.08358 -0.00148 -0.00000 0.00000 0.00000 10.08358 R2 9.04089 -0.00044 0.00020 0.00010 0.00030 9.04119 R3 1.82392 -0.00026 -0.00003 -0.00000 -0.00003 1.82388 R4 1.82378 0.00000 0.00000 0.00000 0.00000 1.82378 A1 1.79391 0.00000 0.00000 0.00002 0.00002 1.79393 A2 2.09876 -0.00063 -0.00013 -0.00007 -0.00020 2.09856 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 0.000009 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.943083D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.336 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.7842 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9652 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.7834 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2499 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00963569 RMS(Int)= 0.00478513 Iteration 2 RMS(Cart)= 0.00002179 RMS(Int)= 0.00478508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478508 Iteration 1 RMS(Cart)= 0.00220670 RMS(Int)= 0.00109695 Iteration 2 RMS(Cart)= 0.00050585 RMS(Int)= 0.00118996 Iteration 3 RMS(Cart)= 0.00011601 RMS(Int)= 0.00123480 Iteration 4 RMS(Cart)= 0.00002661 RMS(Int)= 0.00124612 Iteration 5 RMS(Cart)= 0.00000610 RMS(Int)= 0.00124877 Iteration 6 RMS(Cart)= 0.00000140 RMS(Int)= 0.00124938 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00124952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.123159 -0.000000 -1.774265 2 8 0 -0.222082 -0.000000 3.574820 3 1 0 0.532752 0.000000 2.969104 4 1 0 -0.977692 0.000000 2.974423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.350000 0.000000 3 H 4.788503 0.967816 0.000000 4 H 4.824963 0.965103 1.510453 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.7141935 1.5204819 1.5152424 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.3061603491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.3054598479 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004610 -0.000000 -0.009298 Rot= 1.000000 -0.000000 0.000103 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772478830 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000034629 0.000000000 0.001908797 2 8 0.002005821 0.000000000 -0.003433262 3 1 -0.002034042 -0.000000000 0.001551495 4 1 0.000062849 -0.000000000 -0.000027030 ------------------------------------------------------------------- Cartesian Forces: Max 0.003433262 RMS 0.001472086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597900 RMS 0.001205834 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 0.17801 R2 -0.09629 0.10269 R3 0.55018 -0.30394 2.23179 R4 -0.02714 0.01335 0.06569 0.56237 A1 0.02141 -0.01458 0.10850 -0.00028 0.16426 A2 -0.27492 0.22213 -0.93679 0.00699 -0.04307 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.56571 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00767 0.01134 0.15879 0.56086 2.69753 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28210188D-05 EMin= 7.66626253D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01635454 RMS(Int)= 0.00016196 Iteration 2 RMS(Cart)= 0.00014752 RMS(Int)= 0.00002504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002504 Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.11003 -0.00185 0.00000 0.00000 -0.00000 10.11003 R2 9.04896 -0.00006 0.00000 0.03133 0.03137 9.08033 R3 1.82891 -0.00260 0.00000 -0.00506 -0.00504 1.82387 R4 1.82378 -0.00003 0.00000 0.00004 0.00004 1.82382 A1 1.79393 -0.00011 0.00000 0.00029 0.00029 1.79421 A2 2.10962 -0.00009 0.00000 -0.01972 -0.01966 2.08996 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.028296 0.001800 NO RMS Displacement 0.016324 0.001200 NO Predicted change in Energy=-6.358289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128365 0.000000 -1.774775 2 8 0 -0.226902 0.000000 3.574318 3 1 0 0.536728 -0.000000 2.984077 4 1 0 -0.971643 -0.000000 2.960462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.350000 0.000000 3 H 4.805103 0.965150 0.000000 4 H 4.809738 0.965121 1.508556 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.6976841 1.5204396 1.5152120 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.3180105747 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.3173101779 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008272 0.000000 -0.000897 Rot= 1.000000 0.000000 -0.000133 -0.000000 Ang= -0.02 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772485239 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000035204 -0.000000000 0.001907150 2 8 0.000038531 -0.000000000 -0.001910844 3 1 -0.000002111 0.000000000 0.000003141 4 1 -0.000001217 0.000000000 0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910844 RMS 0.000779492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473501 RMS 0.000633771 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= -6.41D-06 DEPred=-6.36D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 5.0454D-01 1.1209D-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 0.17752 R2 -0.09562 0.10185 R3 0.54886 -0.30155 2.23443 R4 -0.02706 0.01329 0.06632 0.56239 A1 0.02140 -0.01453 0.10899 -0.00025 0.16430 A2 -0.27402 0.22099 -0.93379 0.00689 -0.04301 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.56417 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.01134 0.15878 0.56082 2.69313 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.52046362D-03 Quartic linear search produced a step of 0.00617. Iteration 1 RMS(Cart)= 0.00011067 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 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 10.11003 -0.00147 -0.00000 0.00000 0.00000 10.11003 R2 9.08033 -0.00043 0.00019 0.00003 0.00022 9.08055 R3 1.82387 -0.00028 -0.00003 -0.00000 -0.00003 1.82384 R4 1.82382 0.00000 0.00000 0.00000 0.00000 1.82382 A1 1.79421 0.00000 0.00000 0.00002 0.00002 1.79423 A2 2.08996 -0.00062 -0.00012 -0.00002 -0.00014 2.08982 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 0.000197 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-6.104943D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.35 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8051 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8009 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.7459 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00964870 RMS(Int)= 0.00477486 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00477481 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477481 Iteration 1 RMS(Cart)= 0.00220028 RMS(Int)= 0.00108990 Iteration 2 RMS(Cart)= 0.00050221 RMS(Int)= 0.00118204 Iteration 3 RMS(Cart)= 0.00011468 RMS(Int)= 0.00122626 Iteration 4 RMS(Cart)= 0.00002619 RMS(Int)= 0.00123738 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00123997 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00124056 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00124070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.125265 -0.000000 -1.784833 2 8 0 -0.224664 -0.000000 3.578246 3 1 0 0.535166 0.000000 2.978915 4 1 0 -0.975419 0.000000 2.971755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.364000 0.000000 3 H 4.809310 0.967750 0.000000 4 H 4.831965 0.965124 1.510602 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.5577651 1.5124688 1.5072824 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.2603879048 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2596896156 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004629 -0.000000 -0.009277 Rot= 1.000000 -0.000000 0.000101 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772428744 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000033799 0.000000000 0.001892776 2 8 0.002008530 0.000000000 -0.003390222 3 1 -0.002038939 -0.000000000 0.001523230 4 1 0.000064209 -0.000000000 -0.000025784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390222 RMS 0.001460417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586118 RMS 0.001197936 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 0.17752 R2 -0.09562 0.10185 R3 0.54886 -0.30155 2.23443 R4 -0.02706 0.01329 0.06632 0.56239 A1 0.02140 -0.01453 0.10899 -0.00025 0.16430 A2 -0.27402 0.22099 -0.93379 0.00689 -0.04301 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.56417 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00756 0.01134 0.15878 0.56083 2.69528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24336684D-05 EMin= 7.55548427D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01614836 RMS(Int)= 0.00015797 Iteration 2 RMS(Cart)= 0.00014394 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002390 Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.13649 -0.00183 0.00000 0.00000 -0.00000 10.13649 R2 9.08828 -0.00007 0.00000 0.03104 0.03108 9.11936 R3 1.82878 -0.00259 0.00000 -0.00498 -0.00496 1.82382 R4 1.82382 -0.00003 0.00000 0.00003 0.00003 1.82385 A1 1.79423 -0.00011 0.00000 0.00029 0.00029 1.79452 A2 2.10089 -0.00009 0.00000 -0.01944 -0.01939 2.08151 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.028003 0.001800 NO RMS Displacement 0.016120 0.001200 NO Predicted change in Energy=-6.167343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130391 0.000000 -1.785376 2 8 0 -0.229425 0.000000 3.577710 3 1 0 0.538975 -0.000000 2.993733 4 1 0 -0.969341 -0.000000 2.958015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.364000 0.000000 3 H 4.825757 0.965125 0.000000 4 H 4.817011 0.965141 1.508738 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.5951486 1.5124214 1.5072475 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.2720451593 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2713469620 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008150 0.000000 -0.000950 Rot= 1.000000 0.000000 -0.000130 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772434958 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000034343 -0.000000000 0.001891196 2 8 0.000058814 -0.000000000 -0.001906279 3 1 -0.000024273 0.000000000 0.000014476 4 1 -0.000000198 0.000000000 0.000000607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906279 RMS 0.000775455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464362 RMS 0.000629543 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= -6.21D-06 DEPred=-6.17D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 5.0454D-01 1.1090D-01 Trust test= 1.01D+00 RLast= 3.70D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17667 R2 -0.09470 0.10086 R3 0.54576 -0.29795 2.22860 R4 -0.02703 0.01326 0.06674 0.56240 A1 0.02131 -0.01441 0.10908 -0.00022 0.16432 A2 -0.27256 0.21943 -0.92782 0.00686 -0.04281 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.56171 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.01134 0.15878 0.56079 2.68115 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.44210510D-03 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.13649 -0.00146 -0.00000 0.00000 0.00000 10.13649 R2 9.11936 -0.00042 0.00018 -0.00004 0.00014 9.11950 R3 1.82382 -0.00029 -0.00003 -0.00000 -0.00003 1.82379 R4 1.82385 -0.00000 0.00000 0.00000 0.00000 1.82385 A1 1.79452 0.00000 0.00000 0.00001 0.00002 1.79454 A2 2.08151 -0.00061 -0.00011 0.00003 -0.00009 2.08142 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 0.000011 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.322379D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.364 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8258 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8186 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.2615 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00966086 RMS(Int)= 0.00476505 Iteration 2 RMS(Cart)= 0.00002189 RMS(Int)= 0.00476500 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476500 Iteration 1 RMS(Cart)= 0.00219407 RMS(Int)= 0.00108319 Iteration 2 RMS(Cart)= 0.00049874 RMS(Int)= 0.00117452 Iteration 3 RMS(Cart)= 0.00011342 RMS(Int)= 0.00121815 Iteration 4 RMS(Cart)= 0.00002580 RMS(Int)= 0.00122907 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00123160 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00123218 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00123231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.127286 0.000000 -1.795421 2 8 0 -0.227153 0.000000 3.581652 3 1 0 0.537444 -0.000000 2.988518 4 1 0 -0.973187 -0.000000 2.969333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.378000 0.000000 3 H 4.829900 0.967687 0.000000 4 H 4.839259 0.965143 1.510753 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.4279482 1.5045159 1.4993823 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.2148432376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2141471139 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004649 0.000000 -0.009255 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772379019 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000033002 -0.000000000 0.001876707 2 8 0.002010807 -0.000000000 -0.003348183 3 1 -0.002043308 0.000000000 0.001496050 4 1 0.000065504 0.000000000 -0.000024574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003348183 RMS 0.001448993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002574593 RMS 0.001190186 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 0.17667 R2 -0.09470 0.10086 R3 0.54576 -0.29795 2.22860 R4 -0.02703 0.01326 0.06674 0.56240 A1 0.02131 -0.01441 0.10908 -0.00022 0.16432 A2 -0.27256 0.21943 -0.92782 0.00686 -0.04281 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.56171 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00748 0.01134 0.15878 0.56080 2.68339 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20717241D-05 EMin= 7.47713901D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01591604 RMS(Int)= 0.00015350 Iteration 2 RMS(Cart)= 0.00013995 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002270 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16295 -0.00181 0.00000 0.00000 -0.00000 10.16295 R2 9.12719 -0.00007 0.00000 0.03070 0.03074 9.15793 R3 1.82866 -0.00257 0.00000 -0.00491 -0.00489 1.82378 R4 1.82386 -0.00004 0.00000 0.00003 0.00003 1.82389 A1 1.79454 -0.00011 0.00000 0.00030 0.00030 1.79484 A2 2.09251 -0.00008 0.00000 -0.01913 -0.01908 2.07342 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.027662 0.001800 NO RMS Displacement 0.015889 0.001200 NO Predicted change in Energy=-5.989205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.132325 0.000000 -1.795994 2 8 0 -0.231844 0.000000 3.581085 3 1 0 0.541083 -0.000000 3.003156 4 1 0 -0.967095 -0.000000 2.955835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.378000 0.000000 3 H 4.846165 0.965101 0.000000 4 H 4.824595 0.965159 1.508921 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.5159648 1.5044637 1.4993431 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.2263193618 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.2256233187 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.008014 -0.000000 -0.000998 Rot= 1.000000 -0.000000 -0.000126 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772385052 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000033503 -0.000000000 0.001875190 2 8 0.000077756 -0.000000000 -0.001900499 3 1 -0.000045026 0.000000000 0.000024619 4 1 0.000000773 0.000000000 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001900499 RMS 0.000771256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454833 RMS 0.000625292 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= -6.03D-06 DEPred=-5.99D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 5.0454D-01 1.0953D-01 Trust test= 1.01D+00 RLast= 3.65D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17550 R2 -0.09355 0.09973 R3 0.54093 -0.29322 2.21448 R4 -0.02703 0.01327 0.06692 0.56241 A1 0.02114 -0.01424 0.10876 -0.00021 0.16432 A2 -0.27057 0.21747 -0.91898 0.00690 -0.04246 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55838 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01134 0.15878 0.56077 2.65981 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.39606444D-03 Quartic linear search produced a step of 0.00539. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 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 10.16295 -0.00145 -0.00000 0.00000 0.00000 10.16295 R2 9.15793 -0.00042 0.00017 -0.00010 0.00006 9.15799 R3 1.82378 -0.00031 -0.00003 -0.00000 -0.00003 1.82375 R4 1.82389 -0.00000 0.00000 0.00000 0.00000 1.82389 A1 1.79484 0.00000 0.00000 0.00001 0.00002 1.79485 A2 2.07342 -0.00059 -0.00010 0.00007 -0.00003 2.07339 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 0.000021 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.662596D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.378 -DE/DX = -0.0015 ! ! R2 R(1,3) 4.8462 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8365 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.7985 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967217 RMS(Int)= 0.00475573 Iteration 2 RMS(Cart)= 0.00002194 RMS(Int)= 0.00475567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475567 Iteration 1 RMS(Cart)= 0.00218811 RMS(Int)= 0.00107684 Iteration 2 RMS(Cart)= 0.00049545 RMS(Int)= 0.00116739 Iteration 3 RMS(Cart)= 0.00011223 RMS(Int)= 0.00121048 Iteration 4 RMS(Cart)= 0.00002543 RMS(Int)= 0.00122122 Iteration 5 RMS(Cart)= 0.00000576 RMS(Int)= 0.00122370 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00122426 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.129215 -0.000000 -1.806025 2 8 0 -0.229540 -0.000000 3.585041 3 1 0 0.539584 0.000000 2.997887 4 1 0 -0.971011 0.000000 2.967178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.392000 0.000000 3 H 4.850244 0.967626 0.000000 4 H 4.846864 0.965160 1.510907 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.3222578 1.4966228 1.4915416 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.1695268282 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.1688328250 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004668 -0.000000 -0.009233 Rot= 1.000000 -0.000000 0.000097 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772329665 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000032228 0.000000000 0.001860585 2 8 0.002012541 0.000000000 -0.003307128 3 1 -0.002047037 -0.000000000 0.001469955 4 1 0.000066724 -0.000000000 -0.000023412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307128 RMS 0.001437775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563214 RMS 0.001182549 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 0.17550 R2 -0.09355 0.09973 R3 0.54093 -0.29322 2.21448 R4 -0.02703 0.01327 0.06692 0.56241 A1 0.02114 -0.01424 0.10876 -0.00021 0.16432 A2 -0.27057 0.21747 -0.91898 0.00690 -0.04246 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55838 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00743 0.01134 0.15878 0.56078 2.66214 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17336844D-05 EMin= 7.43122533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01565769 RMS(Int)= 0.00014857 Iteration 2 RMS(Cart)= 0.00013555 RMS(Int)= 0.00002145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002145 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.18940 -0.00179 0.00000 0.00000 -0.00000 10.18940 R2 9.16563 -0.00007 0.00000 0.03030 0.03034 9.19597 R3 1.82855 -0.00256 0.00000 -0.00484 -0.00482 1.82373 R4 1.82389 -0.00004 0.00000 0.00003 0.00003 1.82392 A1 1.79485 -0.00011 0.00000 0.00030 0.00030 1.79515 A2 2.08449 -0.00008 0.00000 -0.01879 -0.01874 2.06575 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.027273 0.001800 NO RMS Displacement 0.015632 0.001200 NO Predicted change in Energy=-5.823092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.134159 -0.000000 -1.806626 2 8 0 -0.234151 -0.000000 3.584446 3 1 0 0.543051 0.000000 3.012320 4 1 0 -0.964923 0.000000 2.953942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.392000 0.000000 3 H 4.866298 0.965077 0.000000 4 H 4.832513 0.965175 1.509104 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.4571301 1.4965664 1.4914986 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.1808325122 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.1801385794 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007864 -0.000000 -0.001042 Rot= 1.000000 -0.000000 -0.000123 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772335527 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000032676 0.000000000 0.001859150 2 8 0.000095455 0.000000000 -0.001893631 3 1 -0.000064477 -0.000000000 0.000033684 4 1 0.000001698 -0.000000000 0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001893631 RMS 0.000766907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001444946 RMS 0.000621009 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= -5.86D-06 DEPred=-5.82D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 5.0454D-01 1.0796D-01 Trust test= 1.01D+00 RLast= 3.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17402 R2 -0.09219 0.09848 R3 0.53446 -0.28742 2.19227 R4 -0.02709 0.01331 0.06686 0.56241 A1 0.02088 -0.01401 0.10806 -0.00021 0.16431 A2 -0.26807 0.21515 -0.90738 0.00701 -0.04199 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55422 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.01134 0.15877 0.56074 2.62939 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.38270315D-03 Quartic linear search produced a step of 0.00483. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 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 10.18940 -0.00144 -0.00000 0.00000 0.00000 10.18940 R2 9.19597 -0.00041 0.00015 -0.00017 -0.00002 9.19595 R3 1.82373 -0.00032 -0.00002 -0.00000 -0.00002 1.82371 R4 1.82392 -0.00000 0.00000 -0.00000 -0.00000 1.82392 A1 1.79515 -0.00000 0.00000 0.00001 0.00001 1.79516 A2 2.06575 -0.00058 -0.00009 0.00011 0.00002 2.06577 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 0.000029 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.492934D-10 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) 4.8663 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8545 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.3587 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968265 RMS(Int)= 0.00474692 Iteration 2 RMS(Cart)= 0.00002199 RMS(Int)= 0.00474686 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474686 Iteration 1 RMS(Cart)= 0.00218242 RMS(Int)= 0.00107087 Iteration 2 RMS(Cart)= 0.00049233 RMS(Int)= 0.00116069 Iteration 3 RMS(Cart)= 0.00011111 RMS(Int)= 0.00120326 Iteration 4 RMS(Cart)= 0.00002508 RMS(Int)= 0.00121383 Iteration 5 RMS(Cart)= 0.00000566 RMS(Int)= 0.00121626 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00121681 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.131043 0.000000 -1.816644 2 8 0 -0.231814 0.000000 3.588417 3 1 0 0.541582 -0.000000 3.006998 4 1 0 -0.968906 -0.000000 2.965311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.406000 0.000000 3 H 4.870313 0.967568 0.000000 4 H 4.854803 0.965176 1.511063 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.2378355 1.4887893 1.4837601 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.1244378806 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.1237459542 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004687 0.000000 -0.009212 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772280689 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031468 -0.000000000 0.001844431 2 8 0.002013860 -0.000000000 -0.003267201 3 1 -0.002050264 0.000000000 0.001445082 4 1 0.000067871 0.000000000 -0.000022312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003267201 RMS 0.001426829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552136 RMS 0.001175078 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 0.17402 R2 -0.09219 0.09848 R3 0.53446 -0.28742 2.19227 R4 -0.02709 0.01331 0.06686 0.56241 A1 0.02088 -0.01401 0.10806 -0.00021 0.16431 A2 -0.26807 0.21515 -0.90738 0.00701 -0.04199 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.55422 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00742 0.01134 0.15878 0.56075 2.63179 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14186508D-05 EMin= 7.41810446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01537351 RMS(Int)= 0.00014323 Iteration 2 RMS(Cart)= 0.00013077 RMS(Int)= 0.00002018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002018 Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.21586 -0.00177 0.00000 0.00000 -0.00000 10.21586 R2 9.20356 -0.00008 0.00000 0.02985 0.02988 9.23344 R3 1.82844 -0.00255 0.00000 -0.00477 -0.00475 1.82369 R4 1.82392 -0.00004 0.00000 0.00002 0.00002 1.82394 A1 1.79517 -0.00011 0.00000 0.00030 0.00030 1.79547 A2 2.07688 -0.00008 0.00000 -0.01842 -0.01838 2.05851 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.026836 0.001800 NO RMS Displacement 0.015350 0.001200 NO Predicted change in Energy=-5.668524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135885 -0.000000 -1.817270 2 8 0 -0.236336 0.000000 3.587797 3 1 0 0.544878 0.000000 3.021199 4 1 0 -0.962838 -0.000000 2.952356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.406000 0.000000 3 H 4.886125 0.965054 0.000000 4 H 4.840783 0.965189 1.509287 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.4153477 1.4887292 1.4837139 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.1355831060 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.1348912410 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007701 -0.000000 -0.001080 Rot= 1.000000 -0.000000 -0.000120 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772286393 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031855 -0.000000000 0.001843114 2 8 0.000112166 -0.000000000 -0.001885901 3 1 -0.000082901 0.000000000 0.000041858 4 1 0.000002590 0.000000000 0.000000930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001885901 RMS 0.000762448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434755 RMS 0.000616703 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= -5.70D-06 DEPred=-5.67D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 5.0454D-01 1.0620D-01 Trust test= 1.01D+00 RLast= 3.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17225 R2 -0.09063 0.09713 R3 0.52639 -0.28064 2.16210 R4 -0.02719 0.01340 0.06655 0.56241 A1 0.02055 -0.01374 0.10696 -0.00022 0.16427 A2 -0.26508 0.21249 -0.89309 0.00720 -0.04138 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.54926 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.01134 0.15877 0.56072 2.59008 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.40314664D-03 Quartic linear search produced a step of 0.00419. Iteration 1 RMS(Cart)= 0.00006701 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 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 10.21586 -0.00143 -0.00000 0.00000 0.00000 10.21586 R2 9.23344 -0.00040 0.00013 -0.00023 -0.00011 9.23333 R3 1.82369 -0.00034 -0.00002 0.00000 -0.00002 1.82367 R4 1.82394 -0.00000 0.00000 -0.00000 -0.00000 1.82394 A1 1.79547 -0.00000 0.00000 0.00001 0.00001 1.79548 A2 2.05851 -0.00057 -0.00008 0.00016 0.00008 2.05859 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.507272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.406 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.8861 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9651 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.8726 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.9437 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969233 RMS(Int)= 0.00473864 Iteration 2 RMS(Cart)= 0.00002204 RMS(Int)= 0.00473859 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473859 Iteration 1 RMS(Cart)= 0.00217705 RMS(Int)= 0.00106527 Iteration 2 RMS(Cart)= 0.00048941 RMS(Int)= 0.00115441 Iteration 3 RMS(Cart)= 0.00011007 RMS(Int)= 0.00119651 Iteration 4 RMS(Cart)= 0.00002476 RMS(Int)= 0.00120692 Iteration 5 RMS(Cart)= 0.00000557 RMS(Int)= 0.00120930 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00120984 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00120997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.132764 -0.000000 -1.827274 2 8 0 -0.233968 -0.000000 3.591781 3 1 0 0.543436 0.000000 3.015824 4 1 0 -0.966887 -0.000000 2.963751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.420000 0.000000 3 H 4.890077 0.967514 0.000000 4 H 4.863094 0.965190 1.511220 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.1715141 1.4810153 1.4760376 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.0795745808 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0788846891 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004705 -0.000000 -0.009191 Rot= 1.000000 -0.000000 0.000093 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772232096 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000030713 0.000000000 0.001828279 2 8 0.002015087 0.000000000 -0.003228666 3 1 -0.002053332 -0.000000000 0.001421671 4 1 0.000068958 -0.000000000 -0.000021284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003228666 RMS 0.001416302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002541733 RMS 0.001167902 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 0.17225 R2 -0.09063 0.09713 R3 0.52639 -0.28064 2.16210 R4 -0.02719 0.01340 0.06655 0.56241 A1 0.02055 -0.01374 0.10696 -0.00022 0.16427 A2 -0.26508 0.21249 -0.89309 0.00720 -0.04138 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A2 D1 A2 0.54926 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00744 0.01134 0.15878 0.56073 2.59256 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11265073D-05 EMin= 7.43890850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01506352 RMS(Int)= 0.00013749 Iteration 2 RMS(Cart)= 0.00012564 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001888 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000425 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.24232 -0.00175 0.00000 0.00000 -0.00000 10.24232 R2 9.24091 -0.00008 0.00000 0.02934 0.02937 9.27027 R3 1.82834 -0.00254 0.00000 -0.00471 -0.00469 1.82365 R4 1.82394 -0.00004 0.00000 0.00002 0.00002 1.82397 A1 1.79548 -0.00011 0.00000 0.00030 0.00030 1.79578 A2 2.06970 -0.00008 0.00000 -0.01802 -0.01798 2.05173 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.026350 0.001800 NO RMS Displacement 0.015041 0.001200 NO Predicted change in Energy=-5.525415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137495 0.000000 -1.827921 2 8 0 -0.238391 0.000000 3.591139 3 1 0 0.546561 -0.000000 3.029768 4 1 0 -0.960857 -0.000000 2.951096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.420000 0.000000 3 H 4.905618 0.965032 0.000000 4 H 4.849426 0.965201 1.509470 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3870909 1.4809520 1.4759885 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.0905690766 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0898792382 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007525 0.000000 -0.001114 Rot= 1.000000 0.000000 -0.000117 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772237653 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000031038 -0.000000000 0.001827145 2 8 0.000128261 -0.000000000 -0.001877581 3 1 -0.000100699 0.000000000 0.000049334 4 1 0.000003476 0.000000000 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877581 RMS 0.000757945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424315 RMS 0.000612395 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= -5.56D-06 DEPred=-5.53D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.0454D-01 1.0426D-01 Trust test= 1.01D+00 RLast= 3.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.17019 R2 -0.08888 0.09567 R3 0.51673 -0.27292 2.12397 R4 -0.02734 0.01351 0.06599 0.56240 A1 0.02013 -0.01342 0.10547 -0.00024 0.16422 A2 -0.26162 0.20950 -0.87612 0.00746 -0.04063 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.54351 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00746 0.01134 0.15877 0.56070 2.54193 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.46048443D-03 Quartic linear search produced a step of 0.00337. Iteration 1 RMS(Cart)= 0.00011476 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 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 10.24232 -0.00142 -0.00000 0.00000 0.00000 10.24232 R2 9.27027 -0.00040 0.00010 -0.00030 -0.00020 9.27008 R3 1.82365 -0.00035 -0.00002 0.00000 -0.00002 1.82363 R4 1.82397 -0.00000 0.00000 -0.00000 -0.00000 1.82396 A1 1.79578 -0.00000 0.00000 0.00001 0.00001 1.79579 A2 2.05173 -0.00056 -0.00006 0.00020 0.00014 2.05187 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-2.596213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.42 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9056 -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) 102.8908 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.5554 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970124 RMS(Int)= 0.00473092 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00473087 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473087 Iteration 1 RMS(Cart)= 0.00217201 RMS(Int)= 0.00106008 Iteration 2 RMS(Cart)= 0.00048669 RMS(Int)= 0.00114858 Iteration 3 RMS(Cart)= 0.00010910 RMS(Int)= 0.00119024 Iteration 4 RMS(Cart)= 0.00002446 RMS(Int)= 0.00120050 Iteration 5 RMS(Cart)= 0.00000548 RMS(Int)= 0.00120285 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00120338 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00120349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.134367 0.000000 -1.837913 2 8 0 -0.235991 0.000000 3.595137 3 1 0 0.545146 -0.000000 3.024339 4 1 0 -0.964969 -0.000000 2.962519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.434000 0.000000 3 H 4.909504 0.967463 0.000000 4 H 4.871760 0.965202 1.511380 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.1197642 1.4733004 1.4683739 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.0349333922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0342454943 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004725 -0.000000 -0.009171 Rot= 1.000000 -0.000000 0.000091 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772183890 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000029960 -0.000000000 0.001812189 2 8 0.002016862 -0.000000000 -0.003191980 3 1 -0.002056910 0.000000000 0.001400131 4 1 0.000070008 0.000000000 -0.000020339 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191980 RMS 0.001406472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002532729 RMS 0.001161266 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 0.17019 R2 -0.08888 0.09567 R3 0.51673 -0.27292 2.12397 R4 -0.02734 0.01351 0.06599 0.56240 A1 0.02013 -0.01342 0.10547 -0.00024 0.16422 A2 -0.26162 0.20950 -0.87612 0.00746 -0.04063 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.54351 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00750 0.01134 0.15877 0.56071 2.54447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.08569451D-05 EMin= 7.49675078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01472530 RMS(Int)= 0.00013134 Iteration 2 RMS(Cart)= 0.00012015 RMS(Int)= 0.00001755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001755 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.26877 -0.00173 0.00000 0.00000 -0.00000 10.26877 R2 9.27762 -0.00008 0.00000 0.02877 0.02879 9.30641 R3 1.82824 -0.00253 0.00000 -0.00465 -0.00463 1.82361 R4 1.82397 -0.00004 0.00000 0.00002 0.00002 1.82398 A1 1.79580 -0.00011 0.00000 0.00030 0.00030 1.79610 A2 2.06300 -0.00008 0.00000 -0.01758 -0.01754 2.04545 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.025812 0.001800 NO RMS Displacement 0.014705 0.001200 NO Predicted change in Energy=-5.393596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.138980 -0.000000 -1.838578 2 8 0 -0.240305 -0.000000 3.594477 3 1 0 0.548100 0.000000 3.037998 4 1 0 -0.958997 0.000000 2.950185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.434000 0.000000 3 H 4.924741 0.965013 0.000000 4 H 4.858464 0.965211 1.509653 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3683825 1.4732346 1.4683223 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.0457860675 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0450982158 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007334 -0.000000 -0.001141 Rot= 1.000000 -0.000000 -0.000113 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772189311 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000030222 0.000000000 0.001811285 2 8 0.000144545 0.000000000 -0.001869216 3 1 -0.000118712 -0.000000000 0.000056635 4 1 0.000004389 -0.000000000 0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869216 RMS 0.000753539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413762 RMS 0.000608163 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= -5.42D-06 DEPred=-5.39D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 5.0454D-01 1.0210D-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 0.16784 R2 -0.08695 0.09413 R3 0.50546 -0.26425 2.07767 R4 -0.02753 0.01367 0.06514 0.56239 A1 0.01963 -0.01305 0.10358 -0.00027 0.16414 A2 -0.25767 0.20618 -0.85640 0.00780 -0.03975 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.53695 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00756 0.01134 0.15877 0.56068 2.48470 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 7.55719546D-03 Quartic linear search produced a step of 0.00268. Iteration 1 RMS(Cart)= 0.00016142 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 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 10.26877 -0.00141 -0.00000 0.00000 0.00000 10.26877 R2 9.30641 -0.00039 0.00008 -0.00036 -0.00029 9.30612 R3 1.82361 -0.00036 -0.00001 0.00000 -0.00001 1.82360 R4 1.82398 -0.00000 0.00000 -0.00000 -0.00000 1.82398 A1 1.79610 -0.00000 0.00000 0.00001 0.00001 1.79611 A2 2.04545 -0.00055 -0.00005 0.00024 0.00020 2.04565 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.951985D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.434 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9247 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9089 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.1958 -DE/DX = -0.0006 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970939 RMS(Int)= 0.00472379 Iteration 2 RMS(Cart)= 0.00002214 RMS(Int)= 0.00472373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00472373 Iteration 1 RMS(Cart)= 0.00216733 RMS(Int)= 0.00105529 Iteration 2 RMS(Cart)= 0.00048418 RMS(Int)= 0.00114321 Iteration 3 RMS(Cart)= 0.00010821 RMS(Int)= 0.00118446 Iteration 4 RMS(Cart)= 0.00002419 RMS(Int)= 0.00119459 Iteration 5 RMS(Cart)= 0.00000541 RMS(Int)= 0.00119690 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00119742 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00119754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135846 0.000000 -1.848557 2 8 0 -0.237875 0.000000 3.598488 3 1 0 0.546708 0.000000 3.032515 4 1 0 -0.963170 -0.000000 2.961636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.448000 0.000000 3 H 4.928564 0.967417 0.000000 4 H 4.880822 0.965211 1.511541 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0791560 1.4656446 1.4607686 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.9905128238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.9898268799 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004744 0.000000 -0.009151 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772136071 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000029208 -0.000000000 0.001796219 2 8 0.002019496 -0.000000000 -0.003157360 3 1 -0.002061323 0.000000000 0.001380620 4 1 0.000071036 0.000000000 -0.000019479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157360 RMS 0.001397472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002525463 RMS 0.001155286 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 0.16784 R2 -0.08695 0.09413 R3 0.50546 -0.26425 2.07767 R4 -0.02753 0.01367 0.06514 0.56239 A1 0.01963 -0.01305 0.10358 -0.00027 0.16414 A2 -0.25767 0.20618 -0.85640 0.00780 -0.03975 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.53695 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00759 0.01134 0.15877 0.56069 2.48729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06094325D-05 EMin= 7.59410673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01435785 RMS(Int)= 0.00012481 Iteration 2 RMS(Cart)= 0.00011431 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001621 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.29523 -0.00171 0.00000 0.00000 -0.00000 10.29523 R2 9.31364 -0.00008 0.00000 0.02813 0.02815 9.34179 R3 1.82815 -0.00253 0.00000 -0.00459 -0.00457 1.82358 R4 1.82399 -0.00004 0.00000 0.00001 0.00001 1.82400 A1 1.79611 -0.00011 0.00000 0.00030 0.00030 1.79641 A2 2.05678 -0.00008 0.00000 -0.01711 -0.01708 2.03971 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.025219 0.001800 NO RMS Displacement 0.014339 0.001200 NO Predicted change in Energy=-5.272788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140331 0.000000 -1.849236 2 8 0 -0.242068 0.000000 3.597814 3 1 0 0.549492 -0.000000 3.045861 4 1 0 -0.957275 -0.000000 2.949643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.448000 0.000000 3 H 4.943463 0.964997 0.000000 4 H 4.867919 0.965219 1.509836 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3555806 1.4655767 1.4607152 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 26.0012332459 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 26.0005473423 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.007129 0.000000 -0.001162 Rot= 1.000000 0.000000 -0.000110 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772141370 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000029411 -0.000000000 0.001795547 2 8 0.000161225 -0.000000000 -0.001860965 3 1 -0.000137145 0.000000000 0.000063926 4 1 0.000005331 0.000000000 0.000001492 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860965 RMS 0.000749275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403148 RMS 0.000604042 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= -5.30D-06 DEPred=-5.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 5.0454D-01 9.9737D-02 Trust test= 1.00D+00 RLast= 3.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16518 R2 -0.08481 0.09249 R3 0.49249 -0.25462 2.02303 R4 -0.02778 0.01386 0.06401 0.56236 A1 0.01905 -0.01263 0.10127 -0.00032 0.16405 A2 -0.25321 0.20253 -0.83384 0.00823 -0.03872 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.52955 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.01134 0.15877 0.56066 2.41821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07806197D-08 EMin= 7.69512504D-03 Quartic linear search produced a step of 0.00235. Iteration 1 RMS(Cart)= 0.00020365 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 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 10.29523 -0.00140 -0.00000 0.00000 0.00000 10.29523 R2 9.34179 -0.00039 0.00007 -0.00043 -0.00037 9.34142 R3 1.82358 -0.00038 -0.00001 0.00000 -0.00001 1.82357 R4 1.82400 -0.00000 0.00000 -0.00000 -0.00000 1.82400 A1 1.79641 -0.00000 0.00000 0.00001 0.00001 1.79642 A2 2.03971 -0.00054 -0.00004 0.00029 0.00025 2.03996 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-5.587710D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.448 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9435 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9269 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.8666 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00971682 RMS(Int)= 0.00471726 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00471720 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00471720 Iteration 1 RMS(Cart)= 0.00216303 RMS(Int)= 0.00105092 Iteration 2 RMS(Cart)= 0.00048188 RMS(Int)= 0.00113831 Iteration 3 RMS(Cart)= 0.00010740 RMS(Int)= 0.00117919 Iteration 4 RMS(Cart)= 0.00002394 RMS(Int)= 0.00118920 Iteration 5 RMS(Cart)= 0.00000534 RMS(Int)= 0.00119148 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00119199 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00119210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137193 -0.000000 -1.859203 2 8 0 -0.239610 -0.000000 3.601836 3 1 0 0.548124 0.000000 3.040330 4 1 0 -0.961503 0.000000 2.961119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.462000 0.000000 3 H 4.947230 0.967375 0.000000 4 H 4.890296 0.965219 1.511703 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0465009 1.4580476 1.4532215 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.9463138566 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.9456298284 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004760 -0.000000 -0.009133 Rot= 1.000000 -0.000000 0.000088 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772088643 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028459 0.000000000 0.001780389 2 8 0.002022879 0.000000000 -0.003124760 3 1 -0.002066447 -0.000000000 0.001363080 4 1 0.000072027 -0.000000000 -0.000018709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124760 RMS 0.001389259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519799 RMS 0.001149921 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 0.16518 R2 -0.08481 0.09249 R3 0.49249 -0.25462 2.02303 R4 -0.02778 0.01386 0.06401 0.56236 A1 0.01905 -0.01263 0.10127 -0.00032 0.16405 A2 -0.25321 0.20253 -0.83384 0.00823 -0.03872 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.52955 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00773 0.01134 0.15877 0.56068 2.42083 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03865397D-05 EMin= 7.73282438D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01396478 RMS(Int)= 0.00011798 Iteration 2 RMS(Cart)= 0.00010820 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001486 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32168 -0.00170 0.00000 0.00000 -0.00000 10.32168 R2 9.34891 -0.00008 0.00000 0.02744 0.02746 9.37637 R3 1.82807 -0.00252 0.00000 -0.00453 -0.00452 1.82355 R4 1.82400 -0.00004 0.00000 0.00001 0.00001 1.82401 A1 1.79642 -0.00011 0.00000 0.00030 0.00030 1.79673 A2 2.05110 -0.00008 0.00000 -0.01661 -0.01658 2.03452 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.024579 0.001800 NO RMS Displacement 0.013948 0.001200 NO Predicted change in Energy=-5.164254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141543 -0.000000 -1.859892 2 8 0 -0.243673 -0.000000 3.601152 3 1 0 0.550738 0.000000 3.053336 4 1 0 -0.955704 -0.000000 2.949486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.462000 0.000000 3 H 4.961761 0.964983 0.000000 4 H 4.877805 0.965224 1.510017 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3457507 1.4579781 1.4531667 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.9569148854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.9562308926 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006911 0.000000 -0.001177 Rot= 1.000000 0.000000 -0.000107 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772093832 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028606 0.000000000 0.001779930 2 8 0.000177587 0.000000000 -0.001852423 3 1 -0.000155251 -0.000000000 0.000070796 4 1 0.000006270 -0.000000000 0.000001697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852423 RMS 0.000745047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392389 RMS 0.000599971 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= -5.19D-06 DEPred=-5.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 5.0454D-01 9.7182D-02 Trust test= 1.00D+00 RLast= 3.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16222 R2 -0.08249 0.09075 R3 0.47785 -0.24406 1.96014 R4 -0.02809 0.01409 0.06258 0.56233 A1 0.01838 -0.01216 0.09853 -0.00039 0.16393 A2 -0.24824 0.19855 -0.80842 0.00874 -0.03754 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.52129 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.01134 0.15877 0.56065 2.34255 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.44514927D-08 EMin= 7.87766743D-03 Quartic linear search produced a step of 0.00221. Iteration 1 RMS(Cart)= 0.00024372 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.32168 -0.00139 -0.00000 0.00000 0.00000 10.32168 R2 9.37637 -0.00038 0.00006 -0.00051 -0.00044 9.37592 R3 1.82355 -0.00039 -0.00001 0.00000 -0.00001 1.82354 R4 1.82401 -0.00001 0.00000 -0.00000 -0.00000 1.82401 A1 1.79673 -0.00001 0.00000 0.00001 0.00001 1.79674 A2 2.03452 -0.00053 -0.00004 0.00034 0.00030 2.03482 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 0.000069 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-7.501459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.462 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.9618 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9449 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.5694 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972354 RMS(Int)= 0.00471135 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00471129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00471129 Iteration 1 RMS(Cart)= 0.00215915 RMS(Int)= 0.00104697 Iteration 2 RMS(Cart)= 0.00047981 RMS(Int)= 0.00113388 Iteration 3 RMS(Cart)= 0.00010667 RMS(Int)= 0.00117444 Iteration 4 RMS(Cart)= 0.00002372 RMS(Int)= 0.00118434 Iteration 5 RMS(Cart)= 0.00000527 RMS(Int)= 0.00118659 Iteration 6 RMS(Cart)= 0.00000117 RMS(Int)= 0.00118709 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00118720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.138401 -0.000000 -1.869849 2 8 0 -0.241189 -0.000000 3.605186 3 1 0 0.549391 0.000000 3.047759 4 1 0 -0.959983 0.000000 2.960986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.476000 0.000000 3 H 4.965474 0.967337 0.000000 4 H 4.900200 0.965224 1.511865 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0187542 1.4505091 1.4457324 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.9023383477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.9016561979 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004775 -0.000000 -0.009116 Rot= 1.000000 -0.000000 0.000087 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772041609 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027715 0.000000000 0.001764708 2 8 0.002026732 0.000000000 -0.003094054 3 1 -0.002071983 -0.000000000 0.001347382 4 1 0.000072967 -0.000000000 -0.000018035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094054 RMS 0.001381725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515418 RMS 0.001145071 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 0.16222 R2 -0.08249 0.09075 R3 0.47785 -0.24406 1.96014 R4 -0.02809 0.01409 0.06258 0.56233 A1 0.01838 -0.01216 0.09853 -0.00039 0.16393 A2 -0.24824 0.19855 -0.80842 0.00874 -0.03754 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.52129 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00792 0.01134 0.15877 0.56066 2.34520 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.01890716D-05 EMin= 7.91632921D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01354774 RMS(Int)= 0.00011094 Iteration 2 RMS(Cart)= 0.00010190 RMS(Int)= 0.00001353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001353 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.34814 -0.00168 0.00000 0.00000 -0.00000 10.34814 R2 9.38339 -0.00008 0.00000 0.02669 0.02671 9.41010 R3 1.82800 -0.00252 0.00000 -0.00448 -0.00447 1.82353 R4 1.82401 -0.00004 0.00000 0.00001 0.00001 1.82401 A1 1.79674 -0.00011 0.00000 0.00030 0.00030 1.79704 A2 2.04597 -0.00007 0.00000 -0.01608 -0.01605 2.02992 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.023893 0.001800 NO RMS Displacement 0.013533 0.001200 NO Predicted change in Energy=-5.068381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142610 -0.000000 -1.870545 2 8 0 -0.245113 0.000000 3.604496 3 1 0 0.551838 0.000000 3.060403 4 1 0 -0.954297 -0.000000 2.949728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.476000 0.000000 3 H 4.979608 0.964970 0.000000 4 H 4.888136 0.965227 1.510196 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3359573 1.4504387 1.4456767 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.9128342768 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.9121521584 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006680 0.000000 -0.001185 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.772046702 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027812 -0.000000000 0.001764429 2 8 0.000193071 -0.000000000 -0.001843315 3 1 -0.000172441 0.000000000 0.000076980 4 1 0.000007182 0.000000000 0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843315 RMS 0.000740765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381443 RMS 0.000595900 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= -5.09D-06 DEPred=-5.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 5.0454D-01 9.4451D-02 Trust test= 1.00D+00 RLast= 3.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15895 R2 -0.07998 0.08894 R3 0.46157 -0.23265 1.88938 R4 -0.02844 0.01436 0.06086 0.56229 A1 0.01762 -0.01164 0.09538 -0.00047 0.16379 A2 -0.24276 0.19425 -0.78023 0.00934 -0.03621 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.51219 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.01134 0.15877 0.56064 2.25815 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86542515D-08 EMin= 8.10873529D-03 Quartic linear search produced a step of 0.00225. Iteration 1 RMS(Cart)= 0.00028145 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 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 10.34814 -0.00138 -0.00000 0.00000 0.00000 10.34814 R2 9.41010 -0.00038 0.00006 -0.00058 -0.00052 9.40958 R3 1.82353 -0.00040 -0.00001 0.00000 -0.00001 1.82352 R4 1.82401 -0.00001 0.00000 -0.00000 -0.00000 1.82401 A1 1.79704 -0.00001 0.00000 0.00001 0.00001 1.79704 A2 2.02992 -0.00052 -0.00004 0.00038 0.00035 2.03026 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-9.666418D-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) 4.9796 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9626 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.3056 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972959 RMS(Int)= 0.00470608 Iteration 2 RMS(Cart)= 0.00002228 RMS(Int)= 0.00470602 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00470602 Iteration 1 RMS(Cart)= 0.00215570 RMS(Int)= 0.00104346 Iteration 2 RMS(Cart)= 0.00047797 RMS(Int)= 0.00112995 Iteration 3 RMS(Cart)= 0.00010602 RMS(Int)= 0.00117021 Iteration 4 RMS(Cart)= 0.00002352 RMS(Int)= 0.00118002 Iteration 5 RMS(Cart)= 0.00000522 RMS(Int)= 0.00118224 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00118273 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00118284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.139463 -0.000000 -1.880492 2 8 0 -0.242605 -0.000000 3.608539 3 1 0 0.550509 0.000000 3.054783 4 1 0 -0.958622 0.000000 2.961251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.490000 0.000000 3 H 4.983272 0.967303 0.000000 4 H 4.910549 0.965227 1.512026 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9930792 1.4430289 1.4383010 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.8585888517 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8579085444 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004788 -0.000000 -0.009101 Rot= 1.000000 -0.000000 0.000085 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771994975 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026982 0.000000000 0.001749175 2 8 0.002030642 0.000000000 -0.003065046 3 1 -0.002077489 -0.000000000 0.001333334 4 1 0.000073829 -0.000000000 -0.000017463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003065046 RMS 0.001374708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511856 RMS 0.001140584 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 0.15895 R2 -0.07998 0.08894 R3 0.46157 -0.23265 1.88938 R4 -0.02844 0.01436 0.06086 0.56229 A1 0.01762 -0.01164 0.09538 -0.00047 0.16379 A2 -0.24276 0.19425 -0.78023 0.00934 -0.03621 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.51219 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00815 0.01134 0.15877 0.56065 2.26081 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00265861D-05 EMin= 8.14855448D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01310850 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00009546 RMS(Int)= 0.00001221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001221 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.37460 -0.00166 0.00000 0.00000 -0.00000 10.37460 R2 9.41702 -0.00008 0.00000 0.02589 0.02591 9.44293 R3 1.82794 -0.00251 0.00000 -0.00444 -0.00443 1.82351 R4 1.82401 -0.00004 0.00000 0.00000 0.00000 1.82402 A1 1.79704 -0.00011 0.00000 0.00030 0.00030 1.79734 A2 2.04141 -0.00007 0.00000 -0.01553 -0.01550 2.02592 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.023165 0.001800 NO RMS Displacement 0.013095 0.001200 NO Predicted change in Energy=-4.985257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.143525 0.000000 -1.881190 2 8 0 -0.246380 0.000000 3.607846 3 1 0 0.552791 0.000000 3.067041 4 1 0 -0.953068 -0.000000 2.950384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.490000 0.000000 3 H 4.996984 0.964959 0.000000 4 H 4.898926 0.965227 1.510372 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3235113 1.4429581 1.4382449 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.8689949186 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8683146395 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006439 0.000000 -0.001188 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771999985 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027035 -0.000000000 0.001749038 2 8 0.000207060 -0.000000000 -0.001833352 3 1 -0.000188059 0.000000000 0.000082203 4 1 0.000008034 0.000000000 0.000002111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833352 RMS 0.000736326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370266 RMS 0.000591764 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= -5.01D-06 DEPred=-4.99D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 5.0454D-01 9.1555D-02 Trust test= 1.01D+00 RLast= 3.05D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15539 R2 -0.07730 0.08706 R3 0.44376 -0.22049 1.81149 R4 -0.02885 0.01466 0.05886 0.56225 A1 0.01678 -0.01108 0.09185 -0.00056 0.16364 A2 -0.23680 0.18966 -0.74943 0.01003 -0.03475 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50230 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00839 0.01134 0.15877 0.56063 2.16579 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.32813217D-08 EMin= 8.39267466D-03 Quartic linear search produced a step of 0.00243. Iteration 1 RMS(Cart)= 0.00031664 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 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 10.37460 -0.00137 -0.00000 0.00000 0.00000 10.37460 R2 9.44293 -0.00038 0.00006 -0.00065 -0.00058 9.44235 R3 1.82351 -0.00042 -0.00001 0.00000 -0.00001 1.82350 R4 1.82402 -0.00001 0.00000 -0.00000 -0.00000 1.82401 A1 1.79734 -0.00001 0.00000 0.00000 0.00001 1.79735 A2 2.02592 -0.00051 -0.00004 0.00043 0.00039 2.02631 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.202851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.49 -DE/DX = -0.0014 ! ! R2 R(1,3) 4.997 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9802 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.0764 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973497 RMS(Int)= 0.00470146 Iteration 2 RMS(Cart)= 0.00002232 RMS(Int)= 0.00470140 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00470140 Iteration 1 RMS(Cart)= 0.00215269 RMS(Int)= 0.00104039 Iteration 2 RMS(Cart)= 0.00047637 RMS(Int)= 0.00112651 Iteration 3 RMS(Cart)= 0.00010546 RMS(Int)= 0.00116652 Iteration 4 RMS(Cart)= 0.00002335 RMS(Int)= 0.00117624 Iteration 5 RMS(Cart)= 0.00000517 RMS(Int)= 0.00117843 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00117892 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140376 0.000000 -1.891128 2 8 0 -0.243850 0.000000 3.611899 3 1 0 0.551478 -0.000000 3.061382 4 1 0 -0.957434 -0.000000 2.961929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.504000 0.000000 3 H 5.000602 0.967272 0.000000 4 H 4.921356 0.965227 1.512186 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9668552 1.4356068 1.4309271 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.8150680485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8143895486 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004800 0.000000 -0.009087 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771948747 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026265 -0.000000000 0.001733789 2 8 0.002034150 -0.000000000 -0.003037532 3 1 -0.002082471 0.000000000 0.001320741 4 1 0.000074586 0.000000000 -0.000016998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037532 RMS 0.001368027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002508598 RMS 0.001136295 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 0.15539 R2 -0.07730 0.08706 R3 0.44376 -0.22049 1.81149 R4 -0.02885 0.01466 0.05886 0.56225 A1 0.01678 -0.01108 0.09185 -0.00056 0.16364 A2 -0.23680 0.18966 -0.74943 0.01003 -0.03475 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.50230 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00843 0.01134 0.15877 0.56064 2.16844 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.87971052D-06 EMin= 8.43386775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01264942 RMS(Int)= 0.00009647 Iteration 2 RMS(Cart)= 0.00008894 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001092 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000264 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 10.40105 -0.00165 0.00000 0.00000 0.00000 10.40105 R2 9.44977 -0.00009 0.00000 0.02505 0.02507 9.47484 R3 1.82788 -0.00251 0.00000 -0.00440 -0.00439 1.82349 R4 1.82401 -0.00004 0.00000 -0.00000 -0.00000 1.82401 A1 1.79735 -0.00011 0.00000 0.00029 0.00029 1.79764 A2 2.03746 -0.00007 0.00000 -0.01495 -0.01492 2.02254 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.022400 0.001800 NO RMS Displacement 0.012637 0.001200 NO Predicted change in Energy=-4.914899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144284 -0.000000 -1.891826 2 8 0 -0.247469 -0.000000 3.611207 3 1 0 0.553598 0.000000 3.073235 4 1 0 -0.952027 0.000000 2.951466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.504000 0.000000 3 H 5.013868 0.964947 0.000000 4 H 4.910186 0.965225 1.510542 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.3060062 1.4355360 1.4308709 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.8254001711 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.8247216970 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.006187 -0.000000 -0.001185 Rot= 1.000000 -0.000000 -0.000097 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771953688 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026280 0.000000000 0.001733754 2 8 0.000218927 0.000000000 -0.001822259 3 1 -0.000201441 -0.000000000 0.000086195 4 1 0.000008794 -0.000000000 0.000002311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822259 RMS 0.000731622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358822 RMS 0.000587488 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= -4.94D-06 DEPred=-4.91D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8513D-02 Trust test= 1.01D+00 RLast= 2.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15158 R2 -0.07448 0.08514 R3 0.42459 -0.20772 1.72750 R4 -0.02930 0.01499 0.05661 0.56219 A1 0.01587 -0.01049 0.08798 -0.00067 0.16346 A2 -0.23042 0.18482 -0.71633 0.01079 -0.03316 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.49168 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00873 0.01134 0.15877 0.56062 2.06662 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.81818560D-08 EMin= 8.73443739D-03 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00034961 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 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 10.40105 -0.00136 0.00000 0.00000 0.00000 10.40105 R2 9.47484 -0.00037 0.00007 -0.00072 -0.00065 9.47419 R3 1.82349 -0.00043 -0.00001 0.00000 -0.00001 1.82347 R4 1.82401 -0.00001 -0.00000 -0.00000 -0.00000 1.82401 A1 1.79764 -0.00001 0.00000 0.00000 0.00000 1.79765 A2 2.02254 -0.00050 -0.00004 0.00047 0.00043 2.02297 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.451257D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.504 -DE/DX = -0.0014 ! ! R2 R(1,3) 5.0139 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 102.9974 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.8831 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973973 RMS(Int)= 0.00469751 Iteration 2 RMS(Cart)= 0.00002236 RMS(Int)= 0.00469745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469745 Iteration 1 RMS(Cart)= 0.00215015 RMS(Int)= 0.00103777 Iteration 2 RMS(Cart)= 0.00047501 RMS(Int)= 0.00112357 Iteration 3 RMS(Cart)= 0.00010498 RMS(Int)= 0.00116336 Iteration 4 RMS(Cart)= 0.00002320 RMS(Int)= 0.00117302 Iteration 5 RMS(Cart)= 0.00000513 RMS(Int)= 0.00117519 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00117567 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141132 0.000000 -1.901756 2 8 0 -0.244918 0.000000 3.615268 3 1 0 0.552298 -0.000000 3.067539 4 1 0 -0.956429 -0.000000 2.963032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.518000 0.000000 3 H 5.017443 0.967244 0.000000 4 H 4.932633 0.965225 1.512342 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9376717 1.4282424 1.4236102 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.7717781241 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.7711013976 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004811 0.000000 -0.009075 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771902933 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025571 -0.000000000 0.001718547 2 8 0.002036849 -0.000000000 -0.003011350 3 1 -0.002086493 0.000000000 0.001309452 4 1 0.000075215 0.000000000 -0.000016649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011350 RMS 0.001361528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505194 RMS 0.001132059 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 0.15158 R2 -0.07448 0.08514 R3 0.42459 -0.20772 1.72750 R4 -0.02930 0.01499 0.05661 0.56219 A1 0.01587 -0.01049 0.08798 -0.00067 0.16346 A2 -0.23042 0.18482 -0.71633 0.01079 -0.03316 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.49168 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00878 0.01134 0.15877 0.56064 2.06925 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.75835107D-06 EMin= 8.77724619D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01217289 RMS(Int)= 0.00008919 Iteration 2 RMS(Cart)= 0.00008241 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000967 Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.42751 -0.00163 0.00000 0.00000 -0.00000 10.42751 R2 9.48159 -0.00009 0.00000 0.02417 0.02419 9.50578 R3 1.82783 -0.00251 0.00000 -0.00437 -0.00436 1.82346 R4 1.82401 -0.00004 0.00000 -0.00001 -0.00001 1.82400 A1 1.79765 -0.00012 0.00000 0.00029 0.00029 1.79794 A2 2.03413 -0.00006 0.00000 -0.01435 -0.01432 2.01981 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.021601 0.001800 NO RMS Displacement 0.012163 0.001200 NO Predicted change in Energy=-4.857956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144882 0.000000 -1.902450 2 8 0 -0.248375 0.000000 3.614579 3 1 0 0.554259 -0.000000 3.078970 4 1 0 -0.951184 -0.000000 2.952983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.518000 0.000000 3 H 5.030242 0.964935 0.000000 4 H 4.921925 0.965221 1.510706 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.2812826 1.4281723 1.4235546 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.7820532706 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.7813765682 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005927 0.000000 -0.001176 Rot= 1.000000 0.000000 -0.000094 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771907818 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025555 -0.000000000 0.001718580 2 8 0.000228162 -0.000000000 -0.001809837 3 1 -0.000212044 0.000000000 0.000088752 4 1 0.000009436 0.000000000 0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809837 RMS 0.000726560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001347091 RMS 0.000583005 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= -4.88D-06 DEPred=-4.86D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5341D-02 Trust test= 1.01D+00 RLast= 2.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14754 R2 -0.07155 0.08319 R3 0.40430 -0.19454 1.63866 R4 -0.02980 0.01535 0.05413 0.56213 A1 0.01489 -0.00987 0.08384 -0.00079 0.16327 A2 -0.22365 0.17978 -0.68126 0.01162 -0.03145 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48043 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01134 0.15877 0.56062 1.96201 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.31284303D-08 EMin= 9.13976125D-03 Quartic linear search produced a step of 0.00305. Iteration 1 RMS(Cart)= 0.00037934 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 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 10.42751 -0.00135 -0.00000 0.00000 0.00000 10.42751 R2 9.50578 -0.00037 0.00007 -0.00078 -0.00071 9.50507 R3 1.82346 -0.00043 -0.00001 0.00000 -0.00001 1.82345 R4 1.82400 -0.00001 -0.00000 -0.00000 -0.00000 1.82400 A1 1.79794 -0.00001 0.00000 0.00000 0.00000 1.79794 A2 2.01981 -0.00049 -0.00004 0.00051 0.00047 2.02028 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.642457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.518 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0302 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0143 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.7265 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974404 RMS(Int)= 0.00469431 Iteration 2 RMS(Cart)= 0.00002239 RMS(Int)= 0.00469426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469426 Iteration 1 RMS(Cart)= 0.00214800 RMS(Int)= 0.00103556 Iteration 2 RMS(Cart)= 0.00047388 RMS(Int)= 0.00112110 Iteration 3 RMS(Cart)= 0.00010458 RMS(Int)= 0.00116071 Iteration 4 RMS(Cart)= 0.00002308 RMS(Int)= 0.00117030 Iteration 5 RMS(Cart)= 0.00000509 RMS(Int)= 0.00117246 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117294 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141729 -0.000000 -1.912374 2 8 0 -0.245805 -0.000000 3.618647 3 1 0 0.552969 0.000000 3.073239 4 1 0 -0.955616 0.000000 2.964569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.532000 0.000000 3 H 5.033780 0.967217 0.000000 4 H 4.944389 0.965220 1.512494 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.9034434 1.4209355 1.4163501 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.7287211368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.7280461505 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004819 -0.000000 -0.009066 Rot= 1.000000 -0.000000 0.000081 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771857537 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024906 0.000000000 0.001703452 2 8 0.002038326 0.000000000 -0.002986327 3 1 -0.002089108 -0.000000000 0.001299298 4 1 0.000075688 -0.000000000 -0.000016424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986327 RMS 0.001355047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501179 RMS 0.001127725 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 0.14754 R2 -0.07155 0.08319 R3 0.40430 -0.19454 1.63866 R4 -0.02980 0.01535 0.05413 0.56213 A1 0.01489 -0.00987 0.08384 -0.00079 0.16327 A2 -0.22365 0.17978 -0.68126 0.01162 -0.03145 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.48043 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00918 0.01134 0.15877 0.56063 1.96460 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.66069500D-06 EMin= 9.18444585D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01168032 RMS(Int)= 0.00008196 Iteration 2 RMS(Cart)= 0.00007591 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.45396 -0.00162 0.00000 0.00000 -0.00000 10.45396 R2 9.51247 -0.00008 0.00000 0.02325 0.02327 9.53573 R3 1.82778 -0.00250 0.00000 -0.00435 -0.00434 1.82344 R4 1.82400 -0.00004 0.00000 -0.00001 -0.00001 1.82399 A1 1.79794 -0.00012 0.00000 0.00028 0.00028 1.79823 A2 2.03144 -0.00006 0.00000 -0.01373 -0.01371 2.01773 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.020772 0.001800 NO RMS Displacement 0.011671 0.001200 NO Predicted change in Energy=-4.811849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.145317 -0.000000 -1.913060 2 8 0 -0.249092 -0.000000 3.617966 3 1 0 0.554774 0.000000 3.084231 4 1 0 -0.950547 0.000000 2.954944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.532000 0.000000 3 H 5.046092 0.964922 0.000000 4 H 4.934152 0.965214 1.510864 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.2473520 1.4208663 1.4162953 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.7389532452 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.7382782820 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005659 -0.000000 -0.001163 Rot= 1.000000 -0.000000 -0.000091 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771862377 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024868 0.000000000 0.001703528 2 8 0.000234534 0.000000000 -0.001796060 3 1 -0.000219619 -0.000000000 0.000089839 4 1 0.000009954 -0.000000000 0.000002692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796060 RMS 0.000721103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335094 RMS 0.000578284 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= -4.84D-06 DEPred=-4.81D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2051D-02 Trust test= 1.01D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.14334 R2 -0.06854 0.08125 R3 0.38315 -0.18114 1.54655 R4 -0.03033 0.01573 0.05147 0.56207 A1 0.01386 -0.00924 0.07950 -0.00092 0.16307 A2 -0.21660 0.17460 -0.64469 0.01250 -0.02966 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.46868 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01134 0.15877 0.56062 1.85368 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.80374603D-08 EMin= 9.61428012D-03 Quartic linear search produced a step of 0.00333. Iteration 1 RMS(Cart)= 0.00040802 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 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 10.45396 -0.00134 -0.00000 0.00000 0.00000 10.45396 R2 9.53573 -0.00037 0.00008 -0.00084 -0.00076 9.53497 R3 1.82344 -0.00044 -0.00001 0.00000 -0.00001 1.82342 R4 1.82399 -0.00001 -0.00000 -0.00000 -0.00000 1.82399 A1 1.79823 -0.00001 0.00000 0.00000 0.00000 1.79823 A2 2.01773 -0.00048 -0.00005 0.00055 0.00051 2.01824 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.896460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.532 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0461 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0308 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.6077 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974756 RMS(Int)= 0.00469172 Iteration 2 RMS(Cart)= 0.00002242 RMS(Int)= 0.00469166 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469166 Iteration 1 RMS(Cart)= 0.00214645 RMS(Int)= 0.00103386 Iteration 2 RMS(Cart)= 0.00047301 RMS(Int)= 0.00111919 Iteration 3 RMS(Cart)= 0.00010428 RMS(Int)= 0.00115866 Iteration 4 RMS(Cart)= 0.00002299 RMS(Int)= 0.00116821 Iteration 5 RMS(Cart)= 0.00000507 RMS(Int)= 0.00117035 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117083 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142163 0.000000 -1.922979 2 8 0 -0.246505 0.000000 3.622040 3 1 0 0.553491 -0.000000 3.078469 4 1 0 -0.955005 -0.000000 2.966552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.546000 0.000000 3 H 5.049596 0.967193 0.000000 4 H 4.956634 0.965213 1.512642 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.8620850 1.4136857 1.4091464 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6858960144 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6852227360 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004827 0.000000 -0.009058 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771812565 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024281 -0.000000000 0.001688513 2 8 0.002038657 -0.000000000 -0.002962628 3 1 -0.002090382 0.000000000 0.001290439 4 1 0.000076006 0.000000000 -0.000016325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962628 RMS 0.001348639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002496655 RMS 0.001123334 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 0.14334 R2 -0.06854 0.08125 R3 0.38315 -0.18114 1.54655 R4 -0.03033 0.01573 0.05147 0.56207 A1 0.01386 -0.00924 0.07950 -0.00092 0.16307 A2 -0.21660 0.17460 -0.64469 0.01250 -0.02966 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.46868 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.00966 0.01134 0.15877 0.56063 1.85622 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.58882927D-06 EMin= 9.66114548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01117629 RMS(Int)= 0.00007486 Iteration 2 RMS(Cart)= 0.00006953 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48042 -0.00160 0.00000 0.00000 -0.00000 10.48042 R2 9.54235 -0.00008 0.00000 0.02231 0.02232 9.56467 R3 1.82773 -0.00250 0.00000 -0.00432 -0.00432 1.82341 R4 1.82399 -0.00004 0.00000 -0.00002 -0.00002 1.82397 A1 1.79823 -0.00012 0.00000 0.00028 0.00028 1.79851 A2 2.02940 -0.00005 0.00000 -0.01309 -0.01307 2.01633 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.019919 0.001800 NO RMS Displacement 0.011169 0.001200 NO Predicted change in Energy=-4.778487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.145585 -0.000000 -1.923655 2 8 0 -0.249618 -0.000000 3.621369 3 1 0 0.555144 0.000000 3.089010 4 1 0 -0.950124 0.000000 2.957358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.546000 0.000000 3 H 5.061406 0.964908 0.000000 4 H 4.946874 0.965205 1.511014 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 440.2026344 1.4136177 1.4090927 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6961010952 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6954278394 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005386 -0.000000 -0.001145 Rot= 1.000000 -0.000000 -0.000088 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771817372 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024229 0.000000000 0.001688612 2 8 0.000237897 0.000000000 -0.001780916 3 1 -0.000223987 -0.000000000 0.000089445 4 1 0.000010320 -0.000000000 0.000002859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780916 RMS 0.000715224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322860 RMS 0.000573302 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= -4.81D-06 DEPred=-4.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8676D-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 0.13901 R2 -0.06549 0.07934 R3 0.36144 -0.16773 1.45274 R4 -0.03088 0.01612 0.04867 0.56200 A1 0.01280 -0.00860 0.07504 -0.00105 0.16285 A2 -0.20933 0.16934 -0.60709 0.01343 -0.02781 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45656 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01016 0.01134 0.15877 0.56062 1.74339 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.26621913D-08 EMin= 1.01638247D-02 Quartic linear search produced a step of 0.00360. Iteration 1 RMS(Cart)= 0.00043390 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.48042 -0.00132 -0.00000 0.00000 0.00000 10.48042 R2 9.56467 -0.00036 0.00008 -0.00089 -0.00081 9.56386 R3 1.82341 -0.00044 -0.00002 0.00000 -0.00001 1.82340 R4 1.82397 -0.00001 -0.00000 -0.00000 -0.00001 1.82397 A1 1.79851 -0.00001 0.00000 -0.00000 -0.00000 1.79851 A2 2.01633 -0.00048 -0.00005 0.00059 0.00054 2.01687 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.134280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.546 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0614 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0469 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.5272 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975050 RMS(Int)= 0.00468982 Iteration 2 RMS(Cart)= 0.00002245 RMS(Int)= 0.00468976 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468976 Iteration 1 RMS(Cart)= 0.00214540 RMS(Int)= 0.00103261 Iteration 2 RMS(Cart)= 0.00047240 RMS(Int)= 0.00111779 Iteration 3 RMS(Cart)= 0.00010406 RMS(Int)= 0.00115716 Iteration 4 RMS(Cart)= 0.00002292 RMS(Int)= 0.00116668 Iteration 5 RMS(Cart)= 0.00000505 RMS(Int)= 0.00116881 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116929 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00116939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142430 -0.000000 -1.933570 2 8 0 -0.247015 -0.000000 3.625446 3 1 0 0.553865 0.000000 3.083219 4 1 0 -0.954601 0.000000 2.968986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.560000 0.000000 3 H 5.064879 0.967171 0.000000 4 H 4.969374 0.965204 1.512785 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.8121411 1.4064924 1.4019987 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6433031195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6426315174 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004833 -0.000000 -0.009052 Rot= 1.000000 -0.000000 0.000079 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771768019 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023703 0.000000000 0.001673743 2 8 0.002037645 0.000000000 -0.002940193 3 1 -0.002090094 -0.000000000 0.001282810 4 1 0.000076153 -0.000000000 -0.000016361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940193 RMS 0.001342227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491397 RMS 0.001118815 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 0.13901 R2 -0.06549 0.07934 R3 0.36144 -0.16773 1.45274 R4 -0.03088 0.01612 0.04867 0.56200 A1 0.01280 -0.00860 0.07504 -0.00105 0.16285 A2 -0.20933 0.16934 -0.60709 0.01343 -0.02781 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.45656 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01021 0.01134 0.15877 0.56063 1.74586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.54059209D-06 EMin= 1.02131927D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01066286 RMS(Int)= 0.00006796 Iteration 2 RMS(Cart)= 0.00006332 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00159 0.00000 0.00000 -0.00000 10.50688 R2 9.57123 -0.00008 0.00000 0.02134 0.02135 9.59258 R3 1.82769 -0.00249 0.00000 -0.00431 -0.00430 1.82338 R4 1.82397 -0.00004 0.00000 -0.00002 -0.00002 1.82395 A1 1.79851 -0.00012 0.00000 0.00027 0.00027 1.79878 A2 2.02803 -0.00005 0.00000 -0.01245 -0.01243 2.01560 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.019049 0.001800 NO RMS Displacement 0.010657 0.001200 NO Predicted change in Energy=-4.756775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.145685 -0.000000 -1.934233 2 8 0 -0.249949 -0.000000 3.624789 3 1 0 0.555369 0.000000 3.093300 4 1 0 -0.949917 0.000000 2.960227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.560000 0.000000 3 H 5.076176 0.964893 0.000000 4 H 4.960094 0.965193 1.511157 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.1459225 1.4064261 1.4019464 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6534957570 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6528241776 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005108 -0.000000 -0.001123 Rot= 1.000000 -0.000000 -0.000086 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771772806 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023648 0.000000000 0.001673847 2 8 0.000238230 0.000000000 -0.001764481 3 1 -0.000225118 -0.000000000 0.000087632 4 1 0.000010536 -0.000000000 0.000003002 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764481 RMS 0.000708928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310435 RMS 0.000568063 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= -4.79D-06 DEPred=-4.76D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5232D-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 0.13461 R2 -0.06245 0.07748 R3 0.33948 -0.15451 1.35887 R4 -0.03145 0.01652 0.04579 0.56192 A1 0.01171 -0.00796 0.07055 -0.00120 0.16264 A2 -0.20193 0.16407 -0.56898 0.01439 -0.02592 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.44420 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01079 0.01134 0.15877 0.56062 1.63292 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68002103D-08 EMin= 1.07938247D-02 Quartic linear search produced a step of 0.00385. Iteration 1 RMS(Cart)= 0.00045640 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 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 10.50688 -0.00131 -0.00000 0.00000 0.00000 10.50688 R2 9.59258 -0.00036 0.00008 -0.00094 -0.00085 9.59173 R3 1.82338 -0.00044 -0.00002 0.00000 -0.00002 1.82337 R4 1.82395 -0.00001 -0.00000 -0.00001 -0.00001 1.82394 A1 1.79878 -0.00001 0.00000 -0.00000 -0.00000 1.79878 A2 2.01560 -0.00047 -0.00005 0.00062 0.00057 2.01617 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-2.345930D-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) 5.0762 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0626 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.4855 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975287 RMS(Int)= 0.00468861 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00468855 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468855 Iteration 1 RMS(Cart)= 0.00214486 RMS(Int)= 0.00103183 Iteration 2 RMS(Cart)= 0.00047204 RMS(Int)= 0.00111692 Iteration 3 RMS(Cart)= 0.00010393 RMS(Int)= 0.00115622 Iteration 4 RMS(Cart)= 0.00002288 RMS(Int)= 0.00116572 Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.00116785 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116832 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00116842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142531 0.000000 -1.944146 2 8 0 -0.247334 0.000000 3.628869 3 1 0 0.554091 -0.000000 3.087484 4 1 0 -0.954409 -0.000000 2.971875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.574000 0.000000 3 H 5.079624 0.967151 0.000000 4 H 4.982610 0.965192 1.512923 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7524762 1.3993554 1.3949065 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6009412777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6002713212 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004837 0.000000 -0.009049 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771723902 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023184 -0.000000000 0.001659157 2 8 0.002035302 -0.000000000 -0.002919097 3 1 -0.002088244 0.000000000 0.001276473 4 1 0.000076126 0.000000000 -0.000016532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919097 RMS 0.001335825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002485414 RMS 0.001114178 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 0.13461 R2 -0.06245 0.07748 R3 0.33948 -0.15451 1.35887 R4 -0.03145 0.01652 0.04579 0.56192 A1 0.01171 -0.00796 0.07055 -0.00120 0.16264 A2 -0.20193 0.16407 -0.56898 0.01439 -0.02592 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.44420 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01085 0.01134 0.15878 0.56064 1.63530 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.51535857D-06 EMin= 1.08460453D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01014358 RMS(Int)= 0.00006132 Iteration 2 RMS(Cart)= 0.00005732 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000118 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 10.53333 -0.00158 0.00000 0.00000 -0.00000 10.53333 R2 9.59910 -0.00008 0.00000 0.02035 0.02036 9.61946 R3 1.82765 -0.00249 0.00000 -0.00430 -0.00430 1.82335 R4 1.82395 -0.00004 0.00000 -0.00002 -0.00002 1.82392 A1 1.79878 -0.00012 0.00000 0.00027 0.00027 1.79905 A2 2.02733 -0.00004 0.00000 -0.01179 -0.01178 2.01555 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.018165 0.001800 NO RMS Displacement 0.010139 0.001200 NO Predicted change in Energy=-4.746387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.145617 0.000000 -1.944795 2 8 0 -0.250086 0.000000 3.628226 3 1 0 0.555451 -0.000000 3.097097 4 1 0 -0.949930 -0.000000 2.963554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.574000 0.000000 3 H 5.090399 0.964878 0.000000 4 H 4.973812 0.965179 1.511292 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 440.0765073 1.3992910 1.3948558 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.6111355310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.6104655976 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004828 0.000000 -0.001097 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771728679 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023134 -0.000000000 0.001659249 2 8 0.000235581 -0.000000000 -0.001746855 3 1 -0.000223047 0.000000000 0.000084489 4 1 0.000010600 0.000000000 0.000003117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746855 RMS 0.000702238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297869 RMS 0.000562583 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= -4.78D-06 DEPred=-4.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.0454D-01 7.1746D-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 0.13020 R2 -0.05944 0.07570 R3 0.31758 -0.14168 1.26652 R4 -0.03203 0.01692 0.04287 0.56185 A1 0.01063 -0.00734 0.06611 -0.00134 0.16243 A2 -0.19450 0.15885 -0.53087 0.01536 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.43177 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01151 0.15877 0.56063 1.52403 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.02449052D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00408. Iteration 1 RMS(Cart)= 0.00047502 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 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 10.53333 -0.00130 -0.00000 0.00000 0.00000 10.53333 R2 9.61946 -0.00036 0.00008 -0.00097 -0.00089 9.61857 R3 1.82335 -0.00043 -0.00002 0.00000 -0.00002 1.82334 R4 1.82392 -0.00001 -0.00000 -0.00001 -0.00001 1.82392 A1 1.79905 -0.00001 0.00000 -0.00000 -0.00000 1.79904 A2 2.01555 -0.00047 -0.00005 0.00064 0.00059 2.01614 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-2.521268D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.574 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.0904 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0777 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.4827 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975469 RMS(Int)= 0.00468810 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00468804 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468804 Iteration 1 RMS(Cart)= 0.00214482 RMS(Int)= 0.00103151 Iteration 2 RMS(Cart)= 0.00047193 RMS(Int)= 0.00111656 Iteration 3 RMS(Cart)= 0.00010388 RMS(Int)= 0.00115583 Iteration 4 RMS(Cart)= 0.00002287 RMS(Int)= 0.00116532 Iteration 5 RMS(Cart)= 0.00000503 RMS(Int)= 0.00116745 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116792 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00116802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142464 0.000000 -1.954706 2 8 0 -0.247461 0.000000 3.632307 3 1 0 0.554171 -0.000000 3.091260 4 1 0 -0.954429 -0.000000 2.975220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.588000 0.000000 3 H 5.093827 0.967133 0.000000 4 H 4.996345 0.965177 1.513056 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.6824055 1.3922741 1.3878693 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.5588086195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.5581402783 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004839 -0.000000 -0.009047 Rot= 1.000000 -0.000000 0.000077 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771680211 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022730 -0.000000000 0.001644769 2 8 0.002031708 -0.000000000 -0.002899443 3 1 -0.002084904 0.000000000 0.001271517 4 1 0.000075926 0.000000000 -0.000016842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899443 RMS 0.001329474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002478795 RMS 0.001109456 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 0.13020 R2 -0.05944 0.07570 R3 0.31758 -0.14168 1.26652 R4 -0.03203 0.01692 0.04287 0.56185 A1 0.01063 -0.00734 0.06611 -0.00134 0.16243 A2 -0.19450 0.15885 -0.53087 0.01536 -0.02402 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.43177 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01156 0.15878 0.56065 1.52632 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.51259426D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962253 RMS(Int)= 0.00005499 Iteration 2 RMS(Cart)= 0.00005160 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.55979 -0.00156 0.00000 0.00000 -0.00000 10.55979 R2 9.62594 -0.00008 0.00000 0.01936 0.01937 9.64531 R3 1.82762 -0.00248 0.00000 -0.00430 -0.00429 1.82332 R4 1.82392 -0.00004 0.00000 -0.00003 -0.00003 1.82389 A1 1.79904 -0.00012 0.00000 0.00026 0.00026 1.79930 A2 2.02731 -0.00004 0.00000 -0.01114 -0.01113 2.01618 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.017277 0.001800 NO RMS Displacement 0.009619 0.001200 NO Predicted change in Energy=-4.747045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.145381 0.000000 -1.955339 2 8 0 -0.250030 0.000000 3.631681 3 1 0 0.555390 -0.000000 3.100403 4 1 0 -0.950161 -0.000000 2.967336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.588000 0.000000 3 H 5.104077 0.964861 0.000000 4 H 4.988026 0.965162 1.511420 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.9941922 1.3922117 1.3878204 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.5690180462 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.5683497289 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004547 0.000000 -0.001069 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771684990 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022696 -0.000000000 0.001644829 2 8 0.000230064 -0.000000000 -0.001728158 3 1 -0.000217880 0.000000000 0.000080127 4 1 0.000010512 0.000000000 0.000003201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728158 RMS 0.000695189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001285218 RMS 0.000556893 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= -4.78D-06 DEPred=-4.75D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8247D-02 Trust test= 1.01D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12583 R2 -0.05651 0.07402 R3 0.29604 -0.12942 1.17721 R4 -0.03261 0.01732 0.03996 0.56177 A1 0.00955 -0.00675 0.06180 -0.00149 0.16222 A2 -0.18712 0.15374 -0.49326 0.01633 -0.02214 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41942 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01231 0.15877 0.56064 1.41841 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.28008457D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00426. Iteration 1 RMS(Cart)= 0.00048945 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 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 10.55979 -0.00129 -0.00000 0.00000 0.00000 10.55979 R2 9.64531 -0.00036 0.00008 -0.00100 -0.00092 9.64439 R3 1.82332 -0.00042 -0.00002 0.00000 -0.00002 1.82331 R4 1.82389 -0.00001 -0.00000 -0.00001 -0.00001 1.82389 A1 1.79930 -0.00001 0.00000 -0.00000 -0.00000 1.79930 A2 2.01618 -0.00046 -0.00005 0.00066 0.00061 2.01679 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 0.000095 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-2.650593D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.588 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.1041 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9649 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9652 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.0924 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.5186 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975597 RMS(Int)= 0.00468828 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00468822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468822 Iteration 1 RMS(Cart)= 0.00214530 RMS(Int)= 0.00103164 Iteration 2 RMS(Cart)= 0.00047208 RMS(Int)= 0.00111670 Iteration 3 RMS(Cart)= 0.00010392 RMS(Int)= 0.00115599 Iteration 4 RMS(Cart)= 0.00002288 RMS(Int)= 0.00116548 Iteration 5 RMS(Cart)= 0.00000504 RMS(Int)= 0.00116761 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116808 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00116818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142230 0.000000 -1.965250 2 8 0 -0.247396 0.000000 3.635762 3 1 0 0.554106 -0.000000 3.094551 4 1 0 -0.954661 -0.000000 2.979020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.602000 0.000000 3 H 5.107492 0.967117 0.000000 4 H 5.010574 0.965161 1.513184 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.6017113 1.3852478 1.3808866 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.5169025122 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.5162357566 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004839 0.000000 -0.009049 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771636945 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022352 -0.000000000 0.001630591 2 8 0.002027024 -0.000000000 -0.002881366 3 1 -0.002080230 0.000000000 0.001268067 4 1 0.000075557 0.000000000 -0.000017292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881366 RMS 0.001323247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471713 RMS 0.001104714 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 0.12583 R2 -0.05651 0.07402 R3 0.29604 -0.12942 1.17721 R4 -0.03261 0.01732 0.03996 0.56177 A1 0.00955 -0.00675 0.06180 -0.00149 0.16222 A2 -0.18712 0.15374 -0.49326 0.01633 -0.02214 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41942 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01237 0.15878 0.56066 1.42060 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.53178972D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00910421 RMS(Int)= 0.00004904 Iteration 2 RMS(Cart)= 0.00004620 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000079 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 10.58625 -0.00155 0.00000 0.00000 -0.00000 10.58625 R2 9.65176 -0.00008 0.00000 0.01837 0.01838 9.67014 R3 1.82759 -0.00247 0.00000 -0.00430 -0.00429 1.82329 R4 1.82389 -0.00004 0.00000 -0.00003 -0.00003 1.82386 A1 1.79930 -0.00012 0.00000 0.00025 0.00025 1.79955 A2 2.02795 -0.00004 0.00000 -0.01049 -0.01048 2.01747 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.016392 0.001800 NO RMS Displacement 0.009101 0.001200 NO Predicted change in Energy=-4.758484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144981 0.000000 -1.965866 2 8 0 -0.249781 0.000000 3.635154 3 1 0 0.555188 -0.000000 3.103225 4 1 0 -0.950608 -0.000000 2.971569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.602000 0.000000 3 H 5.117218 0.964844 0.000000 4 H 5.002729 0.965144 1.511540 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.8992793 1.3851877 1.3808396 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.5271400659 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.5264733353 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004268 -0.000000 -0.001039 Rot= 1.000000 -0.000000 -0.000078 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771641735 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022342 -0.000000000 0.001630602 2 8 0.000221888 -0.000000000 -0.001708554 3 1 -0.000209824 0.000000000 0.000074699 4 1 0.000010278 0.000000000 0.000003253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708554 RMS 0.000687839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272543 RMS 0.000551039 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= -4.79D-06 DEPred=-4.76D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4770D-02 Trust test= 1.01D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12155 R2 -0.05368 0.07245 R3 0.27515 -0.11789 1.09229 R4 -0.03317 0.01770 0.03712 0.56170 A1 0.00851 -0.00619 0.05769 -0.00163 0.16202 A2 -0.17989 0.14879 -0.45666 0.01728 -0.02030 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40728 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01320 0.15877 0.56065 1.31758 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.43043240D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00436. Iteration 1 RMS(Cart)= 0.00049938 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 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 10.58625 -0.00127 -0.00000 0.00000 0.00000 10.58625 R2 9.67014 -0.00036 0.00008 -0.00102 -0.00094 9.66920 R3 1.82329 -0.00041 -0.00002 0.00000 -0.00002 1.82327 R4 1.82386 -0.00001 -0.00000 -0.00001 -0.00001 1.82385 A1 1.79955 -0.00001 0.00000 -0.00001 -0.00000 1.79954 A2 2.01747 -0.00046 -0.00005 0.00067 0.00062 2.01810 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-2.725853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.602 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.1172 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1065 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.5928 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975671 RMS(Int)= 0.00468915 Iteration 2 RMS(Cart)= 0.00002253 RMS(Int)= 0.00468909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00468909 Iteration 1 RMS(Cart)= 0.00214627 RMS(Int)= 0.00103223 Iteration 2 RMS(Cart)= 0.00047247 RMS(Int)= 0.00111736 Iteration 3 RMS(Cart)= 0.00010405 RMS(Int)= 0.00115669 Iteration 4 RMS(Cart)= 0.00002291 RMS(Int)= 0.00116620 Iteration 5 RMS(Cart)= 0.00000505 RMS(Int)= 0.00116833 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00116880 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00116891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141833 0.000000 -1.975779 2 8 0 -0.247142 0.000000 3.639233 3 1 0 0.553896 -0.000000 3.097361 4 1 0 -0.955103 -0.000000 2.983267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.616000 0.000000 3 H 5.120624 0.967103 0.000000 4 H 5.025291 0.965142 1.513306 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.5106471 1.3782761 1.3739577 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.4752195402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4745543410 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004836 -0.000000 -0.009052 Rot= 1.000000 -0.000000 0.000075 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771594096 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022054 -0.000000000 0.001616636 2 8 0.002021493 -0.000000000 -0.002865031 3 1 -0.002074471 0.000000000 0.001266281 4 1 0.000075032 0.000000000 -0.000017886 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865031 RMS 0.001317247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464435 RMS 0.001100049 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 0.12155 R2 -0.05368 0.07245 R3 0.27515 -0.11789 1.09229 R4 -0.03317 0.01770 0.03712 0.56170 A1 0.00851 -0.00619 0.05769 -0.00163 0.16202 A2 -0.17989 0.14879 -0.45666 0.01728 -0.02030 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40728 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01327 0.15878 0.56067 1.31966 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.57245069D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00859345 RMS(Int)= 0.00004351 Iteration 2 RMS(Cart)= 0.00004117 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.61270 -0.00154 0.00000 0.00000 -0.00000 10.61270 R2 9.67658 -0.00008 0.00000 0.01740 0.01740 9.69398 R3 1.82756 -0.00246 0.00000 -0.00430 -0.00430 1.82326 R4 1.82385 -0.00004 0.00000 -0.00004 -0.00004 1.82382 A1 1.79954 -0.00012 0.00000 0.00024 0.00024 1.79979 A2 2.02926 -0.00003 0.00000 -0.00984 -0.00984 2.01942 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.015519 0.001800 NO RMS Displacement 0.008591 0.001200 NO Predicted change in Energy=-4.780453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.144420 -0.000000 -1.976377 2 8 0 -0.249346 -0.000000 3.638643 3 1 0 0.554847 0.000000 3.105573 4 1 0 -0.951263 0.000000 2.976242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.616000 0.000000 3 H 5.129833 0.964826 0.000000 4 H 5.017911 0.965123 1.511653 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.7925565 1.3782182 1.3739127 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.4854974464 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4848322735 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003993 -0.000000 -0.001009 Rot= 1.000000 -0.000000 -0.000076 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771598909 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022078 0.000000000 0.001616582 2 8 0.000211371 0.000000000 -0.001688255 3 1 -0.000199201 -0.000000000 0.000068403 4 1 0.000009908 -0.000000000 0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688255 RMS 0.000680268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259915 RMS 0.000545087 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= -4.81D-06 DEPred=-4.78D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1349D-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 0.11743 R2 -0.05100 0.07102 R3 0.25518 -0.10722 1.01290 R4 -0.03372 0.01807 0.03438 0.56162 A1 0.00751 -0.00568 0.05384 -0.00177 0.16184 A2 -0.17289 0.14406 -0.42150 0.01820 -0.01853 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39552 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01418 0.15877 0.56067 1.22282 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.46399763D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00434. Iteration 1 RMS(Cart)= 0.00050445 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 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 10.61270 -0.00126 -0.00000 0.00000 0.00000 10.61270 R2 9.69398 -0.00035 0.00008 -0.00102 -0.00095 9.69303 R3 1.82326 -0.00040 -0.00002 0.00000 -0.00002 1.82324 R4 1.82382 -0.00001 -0.00000 -0.00001 -0.00001 1.82381 A1 1.79979 -0.00001 0.00000 -0.00001 -0.00001 1.79978 A2 2.01942 -0.00046 -0.00004 0.00067 0.00063 2.02005 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-2.741441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.616 -DE/DX = -0.0013 ! ! R2 R(1,3) 5.1298 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1202 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.7043 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975692 RMS(Int)= 0.00469068 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00469062 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469062 Iteration 1 RMS(Cart)= 0.00214773 RMS(Int)= 0.00103325 Iteration 2 RMS(Cart)= 0.00047310 RMS(Int)= 0.00111850 Iteration 3 RMS(Cart)= 0.00010425 RMS(Int)= 0.00115792 Iteration 4 RMS(Cart)= 0.00002298 RMS(Int)= 0.00116746 Iteration 5 RMS(Cart)= 0.00000506 RMS(Int)= 0.00116960 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117007 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141277 -0.000000 -1.986294 2 8 0 -0.246704 -0.000000 3.642719 3 1 0 0.553546 0.000000 3.099703 4 1 0 -0.955747 0.000000 2.987954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.630000 0.000000 3 H 5.133239 0.967092 0.000000 4 H 5.040486 0.965121 1.513424 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.4099362 1.3713583 1.3670820 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.4337555988 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4330919275 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004830 -0.000000 -0.009058 Rot= 1.000000 -0.000000 0.000074 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771551656 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021844 0.000000000 0.001602922 2 8 0.002015428 0.000000000 -0.002850628 3 1 -0.002067951 -0.000000000 0.001266340 4 1 0.000074367 -0.000000000 -0.000018634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850628 RMS 0.001311608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457303 RMS 0.001095583 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 0.11743 R2 -0.05100 0.07102 R3 0.25518 -0.10722 1.01290 R4 -0.03372 0.01807 0.03438 0.56162 A1 0.00751 -0.00568 0.05384 -0.00177 0.16184 A2 -0.17289 0.14406 -0.42150 0.01820 -0.01853 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39552 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01425 0.15878 0.56069 1.22478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.63423224D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00809545 RMS(Int)= 0.00003843 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Iteration 1 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.63916 -0.00153 0.00000 0.00000 -0.00000 10.63916 R2 9.70042 -0.00007 0.00000 0.01644 0.01645 9.71686 R3 1.82754 -0.00246 0.00000 -0.00432 -0.00431 1.82322 R4 1.82382 -0.00004 0.00000 -0.00004 -0.00004 1.82378 A1 1.79978 -0.00012 0.00000 0.00023 0.00023 1.80002 A2 2.03121 -0.00003 0.00000 -0.00922 -0.00921 2.02200 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.014666 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-4.813490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.143704 -0.000000 -1.986873 2 8 0 -0.248730 -0.000000 3.642147 3 1 0 0.554371 0.000000 3.107464 4 1 0 -0.952119 0.000000 2.981343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.630000 0.000000 3 H 5.141942 0.964809 0.000000 4 H 5.033558 0.965100 1.511760 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.6753304 1.3713028 1.3670392 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.4440862321 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4434225883 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003725 -0.000000 -0.000978 Rot= 1.000000 -0.000000 -0.000074 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771556501 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021907 0.000000000 0.001602787 2 8 0.000198875 0.000000000 -0.001667490 3 1 -0.000186382 -0.000000000 0.000061449 4 1 0.000009413 -0.000000000 0.000003255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667490 RMS 0.000672563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247408 RMS 0.000539108 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= -4.85D-06 DEPred=-4.81D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.8022D-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 0.11350 R2 -0.04848 0.06972 R3 0.23635 -0.09750 0.93988 R4 -0.03424 0.01842 0.03179 0.56156 A1 0.00657 -0.00521 0.05031 -0.00190 0.16167 A2 -0.16621 0.13960 -0.38819 0.01908 -0.01685 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38426 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01524 0.15877 0.56068 1.13514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.36602299D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00426. Iteration 1 RMS(Cart)= 0.00050341 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.63916 -0.00125 -0.00000 0.00000 0.00000 10.63916 R2 9.71686 -0.00035 0.00007 -0.00101 -0.00094 9.71592 R3 1.82322 -0.00039 -0.00002 0.00000 -0.00002 1.82321 R4 1.82378 -0.00001 -0.00000 -0.00001 -0.00001 1.82377 A1 1.80002 -0.00001 0.00000 -0.00001 -0.00001 1.80001 A2 2.02200 -0.00045 -0.00004 0.00067 0.00063 2.02263 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-2.639072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.63 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1419 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1333 -DE/DX = 0.0 ! ! A2 A(1,3,2) 115.852 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975677 RMS(Int)= 0.00469294 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00469288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469288 Iteration 1 RMS(Cart)= 0.00214958 RMS(Int)= 0.00103466 Iteration 2 RMS(Cart)= 0.00047395 RMS(Int)= 0.00112008 Iteration 3 RMS(Cart)= 0.00010454 RMS(Int)= 0.00115962 Iteration 4 RMS(Cart)= 0.00002306 RMS(Int)= 0.00116919 Iteration 5 RMS(Cart)= 0.00000509 RMS(Int)= 0.00117134 Iteration 6 RMS(Cart)= 0.00000112 RMS(Int)= 0.00117182 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140567 -0.000000 -1.996794 2 8 0 -0.246088 -0.000000 3.646219 3 1 0 0.553058 0.000000 3.101593 4 1 0 -0.956584 0.000000 2.993064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.644000 0.000000 3 H 5.145354 0.967084 0.000000 4 H 5.056142 0.965099 1.513538 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.3008438 1.3644936 1.3602589 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.3925067195 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3918445477 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004821 0.000000 -0.009066 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771509613 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021722 0.000000000 0.001589471 2 8 0.002009072 0.000000000 -0.002838271 3 1 -0.002060930 -0.000000000 0.001268354 4 1 0.000073579 -0.000000000 -0.000019553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838271 RMS 0.001306426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450574 RMS 0.001091413 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 0.11350 R2 -0.04848 0.06972 R3 0.23635 -0.09750 0.93988 R4 -0.03424 0.01842 0.03179 0.56156 A1 0.00657 -0.00521 0.05031 -0.00190 0.16167 A2 -0.16621 0.13960 -0.38819 0.01908 -0.01685 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38426 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01531 0.15878 0.56070 1.13698 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.71572656D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00761505 RMS(Int)= 0.00003383 Iteration 2 RMS(Cart)= 0.00003232 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.66561 -0.00152 0.00000 0.00000 -0.00000 10.66561 R2 9.72331 -0.00007 0.00000 0.01552 0.01553 9.73884 R3 1.82752 -0.00245 0.00000 -0.00433 -0.00433 1.82319 R4 1.82377 -0.00004 0.00000 -0.00004 -0.00004 1.82373 A1 1.80001 -0.00012 0.00000 0.00023 0.00023 1.80024 A2 2.03379 -0.00002 0.00000 -0.00861 -0.00861 2.02518 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.013843 0.001800 NO RMS Displacement 0.007614 0.001200 NO Predicted change in Energy=-4.855271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.142840 0.000000 -1.997356 2 8 0 -0.247940 0.000000 3.645665 3 1 0 0.553762 -0.000000 3.108918 4 1 0 -0.953163 -0.000000 2.986854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.644000 0.000000 3 H 5.153570 0.964792 0.000000 4 H 5.049650 0.965076 1.511860 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.5492909 1.3644403 1.3602180 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.4028990102 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.4022368675 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003466 0.000000 -0.000947 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771514499 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021830 -0.000000000 0.001589242 2 8 0.000184900 -0.000000000 -0.001646580 3 1 -0.000171889 0.000000000 0.000054131 4 1 0.000008819 0.000000000 0.000003208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646580 RMS 0.000664840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001235118 RMS 0.000533191 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= -4.89D-06 DEPred=-4.86D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.4822D-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 0.10981 R2 -0.04615 0.06858 R3 0.21888 -0.08880 0.87389 R4 -0.03472 0.01874 0.02938 0.56149 A1 0.00569 -0.00479 0.04713 -0.00202 0.16152 A2 -0.15992 0.13544 -0.35706 0.01989 -0.01527 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37362 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01637 0.15877 0.56070 1.05531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.15514080D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00397. Iteration 1 RMS(Cart)= 0.00049781 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 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 10.66561 -0.00124 -0.00000 0.00000 0.00000 10.66561 R2 9.73884 -0.00035 0.00006 -0.00099 -0.00093 9.73791 R3 1.82319 -0.00037 -0.00002 0.00000 -0.00002 1.82318 R4 1.82373 -0.00001 -0.00000 -0.00001 -0.00001 1.82372 A1 1.80024 -0.00001 0.00000 -0.00001 -0.00001 1.80023 A2 2.02518 -0.00045 -0.00003 0.00066 0.00062 2.02580 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.545179D-08 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) 5.1536 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.146 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.0343 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975590 RMS(Int)= 0.00469573 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00469567 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469567 Iteration 1 RMS(Cart)= 0.00215200 RMS(Int)= 0.00103654 Iteration 2 RMS(Cart)= 0.00047505 RMS(Int)= 0.00112219 Iteration 3 RMS(Cart)= 0.00010491 RMS(Int)= 0.00116188 Iteration 4 RMS(Cart)= 0.00002317 RMS(Int)= 0.00117150 Iteration 5 RMS(Cart)= 0.00000512 RMS(Int)= 0.00117366 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00117414 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.139711 0.000000 -2.007283 2 8 0 -0.245302 0.000000 3.649731 3 1 0 0.552435 -0.000000 3.103052 4 1 0 -0.957604 -0.000000 2.998582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.658000 0.000000 3 H 5.156995 0.967079 0.000000 4 H 5.072242 0.965075 1.513649 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.1848544 1.3576813 1.3534876 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.3514666976 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3508059974 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004810 -0.000000 -0.009076 Rot= 1.000000 -0.000000 0.000073 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771467952 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021691 -0.000000000 0.001576300 2 8 0.002003009 -0.000000000 -0.002828324 3 1 -0.002054017 0.000000000 0.001272658 4 1 0.000072699 0.000000000 -0.000020633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002828324 RMS 0.001301954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444901 RMS 0.001087767 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 0.10981 R2 -0.04615 0.06858 R3 0.21888 -0.08880 0.87389 R4 -0.03472 0.01874 0.02938 0.56149 A1 0.00569 -0.00479 0.04713 -0.00202 0.16152 A2 -0.15992 0.13544 -0.35706 0.01989 -0.01527 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37362 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01644 0.15878 0.56072 1.05703 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.81860460D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00715870 RMS(Int)= 0.00002974 Iteration 2 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.69207 -0.00151 0.00000 0.00000 -0.00000 10.69207 R2 9.74531 -0.00007 0.00000 0.01465 0.01465 9.75996 R3 1.82752 -0.00244 0.00000 -0.00435 -0.00435 1.82316 R4 1.82373 -0.00004 0.00000 -0.00005 -0.00005 1.82368 A1 1.80023 -0.00012 0.00000 0.00022 0.00022 1.80045 A2 2.03696 -0.00002 0.00000 -0.00803 -0.00803 2.02893 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.013060 0.001800 NO RMS Displacement 0.007159 0.001200 NO Predicted change in Energy=-4.907581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.141838 -0.000000 -2.007828 2 8 0 -0.246988 -0.000000 3.649195 3 1 0 0.553025 0.000000 3.109963 4 1 0 -0.954381 0.000000 2.992751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.658000 0.000000 3 H 5.164748 0.964776 0.000000 4 H 5.066164 0.965050 1.511956 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 439.4165259 1.3576302 1.3534486 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.3619310786 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3612704090 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003219 -0.000000 -0.000919 Rot= 1.000000 -0.000000 -0.000070 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771472890 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021847 0.000000000 0.001575974 2 8 0.000169915 0.000000000 -0.001625779 3 1 -0.000156209 -0.000000000 0.000046701 4 1 0.000008141 -0.000000000 0.000003104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625779 RMS 0.000657195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223141 RMS 0.000527419 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= -4.94D-06 DEPred=-4.91D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 5.0454D-01 5.1797D-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 0.10639 R2 -0.04403 0.06758 R3 0.20290 -0.08115 0.81524 R4 -0.03517 0.01903 0.02717 0.56144 A1 0.00488 -0.00442 0.04432 -0.00213 0.16138 A2 -0.15407 0.13162 -0.32839 0.02064 -0.01382 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36372 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01754 0.15877 0.56073 0.98378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.82373465D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00360. Iteration 1 RMS(Cart)= 0.00048561 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 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 10.69207 -0.00122 -0.00000 0.00000 0.00000 10.69207 R2 9.75996 -0.00035 0.00005 -0.00096 -0.00091 9.75905 R3 1.82316 -0.00035 -0.00002 0.00000 -0.00001 1.82315 R4 1.82368 -0.00001 -0.00000 -0.00000 -0.00001 1.82368 A1 1.80045 -0.00001 0.00000 -0.00001 -0.00001 1.80045 A2 2.02893 -0.00045 -0.00003 0.00064 0.00061 2.02954 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-2.388506D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.658 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1647 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0004 ! ! R4 R(2,4) 0.9651 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1583 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.2491 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975453 RMS(Int)= 0.00469910 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00469904 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00469904 Iteration 1 RMS(Cart)= 0.00215484 RMS(Int)= 0.00103881 Iteration 2 RMS(Cart)= 0.00047637 RMS(Int)= 0.00112473 Iteration 3 RMS(Cart)= 0.00010535 RMS(Int)= 0.00116461 Iteration 4 RMS(Cart)= 0.00002330 RMS(Int)= 0.00117429 Iteration 5 RMS(Cart)= 0.00000515 RMS(Int)= 0.00117647 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00117696 Iteration 7 RMS(Cart)= 0.00000025 RMS(Int)= 0.00117706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.138718 -0.000000 -2.017763 2 8 0 -0.244356 -0.000000 3.653254 3 1 0 0.551684 0.000000 3.104108 4 1 0 -0.958791 0.000000 3.004483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.672000 0.000000 3 H 5.168193 0.967078 0.000000 4 H 5.088759 0.965049 1.513756 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0641201 1.3509207 1.3467675 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.3106316494 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3099723934 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004795 0.000000 -0.009089 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771426658 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021747 0.000000000 0.001563411 2 8 0.001997416 0.000000000 -0.002820847 3 1 -0.002047390 -0.000000000 0.001279282 4 1 0.000071721 -0.000000000 -0.000021845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820847 RMS 0.001298254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440448 RMS 0.001084700 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 0.10639 R2 -0.04403 0.06758 R3 0.20290 -0.08115 0.81524 R4 -0.03517 0.01903 0.02717 0.56144 A1 0.00488 -0.00442 0.04432 -0.00213 0.16138 A2 -0.15407 0.13162 -0.32839 0.02064 -0.01382 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36372 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01763 0.15878 0.56074 0.98539 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.93986201D-06 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00673077 RMS(Int)= 0.00002614 Iteration 2 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 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 10.71853 -0.00150 0.00000 0.00000 -0.00000 10.71853 R2 9.76647 -0.00006 0.00000 0.01383 0.01383 9.78030 R3 1.82751 -0.00244 0.00000 -0.00438 -0.00438 1.82313 R4 1.82368 -0.00004 0.00000 -0.00005 -0.00005 1.82363 A1 1.80045 -0.00012 0.00000 0.00021 0.00021 1.80066 A2 2.04069 -0.00001 0.00000 -0.00749 -0.00749 2.03320 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.012326 0.001800 NO RMS Displacement 0.006731 0.001200 NO Predicted change in Energy=-4.968927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.140708 -0.000000 -2.018291 2 8 0 -0.245886 -0.000000 3.652734 3 1 0 0.552167 0.000000 3.110631 4 1 0 -0.955755 -0.000000 2.999009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.672000 0.000000 3 H 5.175511 0.964761 0.000000 4 H 5.083070 0.965023 1.512047 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.2793821 1.3508717 1.3467302 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.3211763595 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.3205171356 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002987 0.000000 -0.000892 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771431655 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021955 0.000000000 0.001562998 2 8 0.000154401 0.000000000 -0.001605365 3 1 -0.000139861 -0.000000000 0.000039420 4 1 0.000007415 -0.000000000 0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605365 RMS 0.000649722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001211552 RMS 0.000521862 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= -5.00D-06 DEPred=-4.97D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 5.0454D-01 4.8976D-02 Trust test= 1.01D+00 RLast= 1.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10328 R2 -0.04212 0.06673 R3 0.18851 -0.07455 0.76399 R4 -0.03557 0.01930 0.02518 0.56139 A1 0.00416 -0.00411 0.04187 -0.00223 0.16127 A2 -0.14873 0.12816 -0.30238 0.02132 -0.01250 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35464 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01875 0.15877 0.56075 0.92072 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.38637625D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00318. Iteration 1 RMS(Cart)= 0.00046663 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 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 10.71853 -0.00121 -0.00000 0.00000 0.00000 10.71853 R2 9.78030 -0.00035 0.00004 -0.00091 -0.00087 9.77943 R3 1.82313 -0.00033 -0.00001 0.00000 -0.00001 1.82312 R4 1.82363 -0.00001 -0.00000 -0.00000 -0.00000 1.82362 A1 1.80066 -0.00001 0.00000 -0.00001 -0.00001 1.80065 A2 2.03320 -0.00045 -0.00002 0.00061 0.00058 2.03379 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-2.176982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.672 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1755 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9648 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1702 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.4939 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975268 RMS(Int)= 0.00470303 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00470297 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00470297 Iteration 1 RMS(Cart)= 0.00215807 RMS(Int)= 0.00104144 Iteration 2 RMS(Cart)= 0.00047789 RMS(Int)= 0.00112769 Iteration 3 RMS(Cart)= 0.00010587 RMS(Int)= 0.00116778 Iteration 4 RMS(Cart)= 0.00002345 RMS(Int)= 0.00117754 Iteration 5 RMS(Cart)= 0.00000520 RMS(Int)= 0.00117974 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00118023 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00118034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.137600 0.000000 -2.028234 2 8 0 -0.243264 0.000000 3.656784 3 1 0 0.550809 -0.000000 3.104793 4 1 0 -0.960128 -0.000000 3.010739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.686000 0.000000 3 H 5.178984 0.967081 0.000000 4 H 5.105664 0.965022 1.513862 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9408735 1.3442110 1.3400977 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.2699966496 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.2693388106 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004776 0.000000 -0.009102 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771385711 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021885 -0.000000000 0.001550796 2 8 0.001992617 -0.000000000 -0.002815976 3 1 -0.002041391 0.000000000 0.001288330 4 1 0.000070659 0.000000000 -0.000023150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815976 RMS 0.001295450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437552 RMS 0.001082321 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 0.10328 R2 -0.04212 0.06673 R3 0.18851 -0.07455 0.76399 R4 -0.03557 0.01930 0.02518 0.56139 A1 0.00416 -0.00411 0.04187 -0.00223 0.16127 A2 -0.14873 0.12816 -0.30238 0.02132 -0.01250 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.35464 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01884 0.15878 0.56077 0.92221 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.00782957D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00633614 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 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 10.74498 -0.00150 0.00000 0.00000 0.00000 10.74498 R2 9.78686 -0.00005 0.00000 0.01307 0.01307 9.79994 R3 1.82752 -0.00244 0.00000 -0.00441 -0.00441 1.82311 R4 1.82363 -0.00004 0.00000 -0.00005 -0.00005 1.82358 A1 1.80065 -0.00012 0.00000 0.00021 0.00021 1.80086 A2 2.04493 -0.00001 0.00000 -0.00698 -0.00698 2.03795 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002188 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.011649 0.001800 NO RMS Displacement 0.006337 0.001200 NO Predicted change in Energy=-5.038722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.139462 -0.000000 -2.028748 2 8 0 -0.244647 -0.000000 3.656278 3 1 0 0.551194 0.000000 3.110958 4 1 0 -0.957266 0.000000 3.005594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.686000 0.000000 3 H 5.185903 0.964748 0.000000 4 H 5.100334 0.964995 1.512136 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.1403640 1.3441638 1.3400620 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.2806288814 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.2799710758 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002772 -0.000000 -0.000868 Rot= 1.000000 -0.000000 -0.000067 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771390776 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022147 0.000000000 0.001550309 2 8 0.000138835 0.000000000 -0.001585585 3 1 -0.000123346 -0.000000000 0.000032527 4 1 0.000006658 -0.000000000 0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585585 RMS 0.000642497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001200392 RMS 0.000516567 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= -5.07D-06 DEPred=-5.04D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D-01 4.6393D-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 0.10049 R2 -0.04044 0.06603 R3 0.17577 -0.06896 0.71993 R4 -0.03592 0.01953 0.02342 0.56134 A1 0.00352 -0.00384 0.03976 -0.00232 0.16117 A2 -0.14391 0.12507 -0.27914 0.02192 -0.01132 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.34645 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01996 0.15877 0.56077 0.86599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.86856397D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00270. Iteration 1 RMS(Cart)= 0.00044130 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 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 10.74498 -0.00120 0.00000 0.00000 0.00000 10.74498 R2 9.79994 -0.00035 0.00004 -0.00086 -0.00082 9.79911 R3 1.82311 -0.00032 -0.00001 0.00000 -0.00001 1.82310 R4 1.82358 -0.00001 -0.00000 -0.00000 -0.00000 1.82357 A1 1.80086 -0.00000 0.00000 -0.00001 -0.00001 1.80085 A2 2.03795 -0.00045 -0.00002 0.00057 0.00055 2.03850 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.923878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.686 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.1859 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1817 -DE/DX = 0.0 ! ! A2 A(1,3,2) 116.7661 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975035 RMS(Int)= 0.00470747 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00470741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00470741 Iteration 1 RMS(Cart)= 0.00216165 RMS(Int)= 0.00104442 Iteration 2 RMS(Cart)= 0.00047959 RMS(Int)= 0.00113103 Iteration 3 RMS(Cart)= 0.00010644 RMS(Int)= 0.00117137 Iteration 4 RMS(Cart)= 0.00002363 RMS(Int)= 0.00118120 Iteration 5 RMS(Cart)= 0.00000524 RMS(Int)= 0.00118343 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00118392 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00118403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.136367 0.000000 -2.038701 2 8 0 -0.242038 0.000000 3.660320 3 1 0 0.549819 -0.000000 3.105144 4 1 0 -0.961597 -0.000000 3.017319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.700000 0.000000 3 H 5.189411 0.967087 0.000000 4 H 5.122923 0.964994 1.513965 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.8173899 1.3375514 1.3334776 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.2295568159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.2289003671 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004754 0.000000 -0.009118 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771345094 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022099 -0.000000000 0.001538435 2 8 0.001988923 -0.000000000 -0.002813781 3 1 -0.002036363 0.000000000 0.001299867 4 1 0.000069539 0.000000000 -0.000024521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813781 RMS 0.001293648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436532 RMS 0.001080733 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 0.10049 R2 -0.04044 0.06603 R3 0.17577 -0.06896 0.71993 R4 -0.03592 0.01953 0.02342 0.56134 A1 0.00352 -0.00384 0.03976 -0.00232 0.16117 A2 -0.14391 0.12507 -0.27914 0.02192 -0.01132 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 A2 D1 A2 0.34645 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02005 0.15877 0.56079 0.86737 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02331345D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00597925 RMS(Int)= 0.00002039 Iteration 2 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 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 10.77144 -0.00149 0.00000 0.00000 0.00000 10.77144 R2 9.80657 -0.00005 0.00000 0.01239 0.01239 9.81896 R3 1.82753 -0.00244 0.00000 -0.00444 -0.00444 1.82309 R4 1.82357 -0.00004 0.00000 -0.00005 -0.00005 1.82352 A1 1.80086 -0.00012 0.00000 0.00020 0.00020 1.80106 A2 2.04965 -0.00000 0.00000 -0.00652 -0.00652 2.04312 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.011037 0.001800 NO RMS Displacement 0.005980 0.001200 NO Predicted change in Energy=-5.116594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.138115 0.000000 -2.039203 2 8 0 -0.243288 0.000000 3.659827 3 1 0 0.550115 -0.000000 3.110984 4 1 0 -0.958894 -0.000000 3.012473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.700000 0.000000 3 H 5.195968 0.964737 0.000000 4 H 5.117920 0.964966 1.512222 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 439.0019790 1.3375060 1.3334434 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.2402829654 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.2396265515 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002577 0.000000 -0.000846 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771350235 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022414 -0.000000000 0.001537889 2 8 0.000123646 -0.000000000 -0.001566636 3 1 -0.000107132 0.000000000 0.000026219 4 1 0.000005901 0.000000000 0.000002529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566636 RMS 0.000635574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189675 RMS 0.000511558 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= -5.14D-06 DEPred=-5.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4077D-02 Trust test= 1.00D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09803 R2 -0.03898 0.06546 R3 0.16467 -0.06432 0.68266 R4 -0.03623 0.01974 0.02187 0.56130 A1 0.00296 -0.00363 0.03799 -0.00240 0.16109 A2 -0.13965 0.12236 -0.25872 0.02245 -0.01028 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33918 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02114 0.15876 0.56080 0.81925 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.30220298D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00220. Iteration 1 RMS(Cart)= 0.00041032 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.77144 -0.00119 0.00000 0.00000 -0.00000 10.77144 R2 9.81896 -0.00035 0.00003 -0.00079 -0.00076 9.81819 R3 1.82309 -0.00030 -0.00001 0.00000 -0.00001 1.82308 R4 1.82352 -0.00001 -0.00000 -0.00000 -0.00000 1.82352 A1 1.80106 -0.00000 0.00000 -0.00001 -0.00001 1.80105 A2 2.04312 -0.00045 -0.00001 0.00053 0.00051 2.04364 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.645610D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.7 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.196 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.965 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.1929 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.0624 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974758 RMS(Int)= 0.00471237 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00471231 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00471231 Iteration 1 RMS(Cart)= 0.00216555 RMS(Int)= 0.00104771 Iteration 2 RMS(Cart)= 0.00048146 RMS(Int)= 0.00113471 Iteration 3 RMS(Cart)= 0.00010708 RMS(Int)= 0.00117533 Iteration 4 RMS(Cart)= 0.00002382 RMS(Int)= 0.00118525 Iteration 5 RMS(Cart)= 0.00000530 RMS(Int)= 0.00118750 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00118800 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00118811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135034 -0.000000 -2.049165 2 8 0 -0.240694 0.000000 3.663858 3 1 0 0.548723 0.000000 3.105200 4 1 0 -0.963177 -0.000000 3.024189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.714000 0.000000 3 H 5.199520 0.967098 0.000000 4 H 5.140500 0.964966 1.514069 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6959543 1.3309412 1.3269064 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.1893078210 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1886527359 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004728 -0.000000 -0.009134 Rot= 1.000000 -0.000000 0.000071 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771304789 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022377 -0.000000000 0.001526309 2 8 0.001986582 0.000000000 -0.002814243 3 1 -0.002032585 -0.000000000 0.001313890 4 1 0.000068380 -0.000000000 -0.000025956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814243 RMS 0.001292918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437618 RMS 0.001080009 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 0.09803 R2 -0.03898 0.06546 R3 0.16467 -0.06432 0.68266 R4 -0.03623 0.01974 0.02187 0.56130 A1 0.00296 -0.00363 0.03799 -0.00240 0.16109 A2 -0.13965 0.12236 -0.25872 0.02245 -0.01028 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33918 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02124 0.15877 0.56082 0.82053 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.04038904D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00566389 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 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 10.79789 -0.00149 0.00000 0.00000 0.00000 10.79790 R2 9.82567 -0.00004 0.00000 0.01179 0.01179 9.83746 R3 1.82755 -0.00244 0.00000 -0.00448 -0.00448 1.82307 R4 1.82352 -0.00003 0.00000 -0.00006 -0.00006 1.82347 A1 1.80105 -0.00012 0.00000 0.00020 0.00020 1.80125 A2 2.05477 0.00000 0.00000 -0.00612 -0.00612 2.04866 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.010497 0.001800 NO RMS Displacement 0.005665 0.001200 NO Predicted change in Energy=-5.202316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.136680 -0.000000 -2.049656 2 8 0 -0.241825 -0.000000 3.663376 3 1 0 0.548940 0.000000 3.110755 4 1 0 -0.960617 0.000000 3.019607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.714000 0.000000 3 H 5.205758 0.964728 0.000000 4 H 5.135786 0.964936 1.512306 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.8666935 1.3308973 1.3268734 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.2001336621 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1994786133 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002402 -0.000000 -0.000828 Rot= 1.000000 -0.000000 -0.000065 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771310014 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022745 0.000000000 0.001525712 2 8 0.000109185 0.000000000 -0.001548622 3 1 -0.000091570 -0.000000000 0.000020638 4 1 0.000005131 -0.000000000 0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548622 RMS 0.000628975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179399 RMS 0.000506840 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= -5.22D-06 DEPred=-5.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 5.0454D-01 4.2051D-02 Trust test= 1.00D+00 RLast= 1.40D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09591 R2 -0.03774 0.06502 R3 0.15520 -0.06056 0.65162 R4 -0.03650 0.01992 0.02055 0.56127 A1 0.00248 -0.00345 0.03652 -0.00247 0.16102 A2 -0.13596 0.12003 -0.24109 0.02290 -0.00939 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33285 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02226 0.15876 0.56082 0.77999 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.71800657D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00170. Iteration 1 RMS(Cart)= 0.00037438 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.79790 -0.00118 0.00000 0.00000 -0.00000 10.79790 R2 9.83746 -0.00034 0.00002 -0.00071 -0.00069 9.83676 R3 1.82307 -0.00029 -0.00001 0.00000 -0.00001 1.82306 R4 1.82347 -0.00001 -0.00000 -0.00000 -0.00000 1.82346 A1 1.80125 -0.00000 0.00000 -0.00001 -0.00001 1.80124 A2 2.04866 -0.00046 -0.00001 0.00048 0.00047 2.04913 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.357905D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.714 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.2058 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.204 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.3795 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974439 RMS(Int)= 0.00471768 Iteration 2 RMS(Cart)= 0.00002253 RMS(Int)= 0.00471762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00471762 Iteration 1 RMS(Cart)= 0.00216972 RMS(Int)= 0.00105127 Iteration 2 RMS(Cart)= 0.00048348 RMS(Int)= 0.00113870 Iteration 3 RMS(Cart)= 0.00010778 RMS(Int)= 0.00117962 Iteration 4 RMS(Cart)= 0.00002403 RMS(Int)= 0.00118964 Iteration 5 RMS(Cart)= 0.00000536 RMS(Int)= 0.00119191 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00119242 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00119254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.133614 0.000000 -2.059629 2 8 0 -0.239249 0.000000 3.667397 3 1 0 0.547530 -0.000000 3.105005 4 1 0 -0.964848 -0.000000 3.031309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.728000 0.000000 3 H 5.209357 0.967112 0.000000 4 H 5.158353 0.964936 1.514172 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.5787863 1.3243797 1.3203834 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.1492460728 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1485923255 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004700 0.000000 -0.009152 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771264780 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022708 -0.000000000 0.001514398 2 8 0.001985687 -0.000000000 -0.002817249 3 1 -0.002030206 0.000000000 0.001330302 4 1 0.000067227 0.000000000 -0.000027451 ------------------------------------------------------------------- Cartesian Forces: Max 0.002817249 RMS 0.001293267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440892 RMS 0.001080171 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 0.09591 R2 -0.03774 0.06502 R3 0.15520 -0.06056 0.65162 R4 -0.03650 0.01992 0.02055 0.56127 A1 0.00248 -0.00345 0.03652 -0.00247 0.16102 A2 -0.13596 0.12003 -0.24109 0.02290 -0.00939 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33285 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02237 0.15877 0.56084 0.78118 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.05900663D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00539329 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001611 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 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 10.82435 -0.00148 0.00000 0.00000 0.00000 10.82435 R2 9.84426 -0.00003 0.00000 0.01127 0.01127 9.85553 R3 1.82758 -0.00244 0.00000 -0.00452 -0.00452 1.82306 R4 1.82346 -0.00003 0.00000 -0.00006 -0.00006 1.82341 A1 1.80124 -0.00012 0.00000 0.00019 0.00019 1.80144 A2 2.06026 0.00001 0.00000 -0.00576 -0.00576 2.05450 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002187 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.010034 0.001800 NO RMS Displacement 0.005395 0.001200 NO Predicted change in Energy=-5.295657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.135172 -0.000000 -2.060111 2 8 0 -0.240275 0.000000 3.666924 3 1 0 0.547679 0.000000 3.110315 4 1 0 -0.962413 -0.000000 3.026955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.728000 0.000000 3 H 5.215323 0.964721 0.000000 4 H 5.153889 0.964906 1.512391 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.7368688 1.3243370 1.3203515 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.1601768822 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1595231725 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002251 -0.000000 -0.000813 Rot= 1.000000 -0.000000 -0.000064 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771270096 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023126 -0.000000000 0.001513755 2 8 0.000095612 -0.000000000 -0.001531599 3 1 -0.000076869 0.000000000 0.000015838 4 1 0.000004384 0.000000000 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531599 RMS 0.000622703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169543 RMS 0.000502401 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= -5.32D-06 DEPred=-5.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0334D-02 Trust test= 1.00D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09413 R2 -0.03672 0.06469 R3 0.14731 -0.05761 0.62620 R4 -0.03672 0.02007 0.01943 0.56125 A1 0.00209 -0.00332 0.03533 -0.00253 0.16096 A2 -0.13283 0.11807 -0.22621 0.02327 -0.00863 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32746 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02331 0.15876 0.56085 0.74763 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.14488666D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00121. Iteration 1 RMS(Cart)= 0.00033429 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 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 10.82435 -0.00117 0.00000 0.00000 -0.00000 10.82435 R2 9.85553 -0.00034 0.00001 -0.00063 -0.00062 9.85491 R3 1.82306 -0.00027 -0.00001 0.00000 -0.00000 1.82305 R4 1.82341 -0.00000 -0.00000 -0.00000 -0.00000 1.82341 A1 1.80144 -0.00000 0.00000 -0.00001 -0.00001 1.80143 A2 2.05450 -0.00046 -0.00001 0.00043 0.00042 2.05491 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.075428D-08 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) 5.2153 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2148 -DE/DX = 0.0 ! ! A2 A(1,3,2) 117.7139 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974081 RMS(Int)= 0.00472334 Iteration 2 RMS(Cart)= 0.00002252 RMS(Int)= 0.00472328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00472328 Iteration 1 RMS(Cart)= 0.00217412 RMS(Int)= 0.00105507 Iteration 2 RMS(Cart)= 0.00048562 RMS(Int)= 0.00114297 Iteration 3 RMS(Cart)= 0.00010851 RMS(Int)= 0.00118420 Iteration 4 RMS(Cart)= 0.00002425 RMS(Int)= 0.00119432 Iteration 5 RMS(Cart)= 0.00000542 RMS(Int)= 0.00119663 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00119715 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00119726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.132124 0.000000 -2.070095 2 8 0 -0.237720 0.000000 3.670933 3 1 0 0.546250 -0.000000 3.104603 4 1 0 -0.966589 -0.000000 3.038641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.742000 0.000000 3 H 5.218975 0.967129 0.000000 4 H 5.176439 0.964906 1.514276 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.4680285 1.3178660 1.3139079 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.1093690484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1087166133 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004670 0.000000 -0.009171 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771225051 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023082 -0.000000000 0.001502693 2 8 0.001986233 -0.000000000 -0.002822595 3 1 -0.002029245 0.000000000 0.001348928 4 1 0.000066094 0.000000000 -0.000029026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822595 RMS 0.001294650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446292 RMS 0.001081195 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 0.09413 R2 -0.03672 0.06469 R3 0.14731 -0.05761 0.62620 R4 -0.03672 0.02007 0.01943 0.56125 A1 0.00209 -0.00332 0.03533 -0.00253 0.16096 A2 -0.13283 0.11807 -0.22621 0.02327 -0.00863 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32746 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02342 0.15876 0.56087 0.74873 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.07910165D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00517007 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 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 10.85081 -0.00148 0.00000 0.00000 0.00000 10.85081 R2 9.86243 -0.00003 0.00000 0.01085 0.01085 9.87328 R3 1.82761 -0.00245 0.00000 -0.00456 -0.00456 1.82305 R4 1.82341 -0.00003 0.00000 -0.00006 -0.00006 1.82335 A1 1.80143 -0.00012 0.00000 0.00019 0.00019 1.80163 A2 2.06604 0.00001 0.00000 -0.00547 -0.00547 2.06057 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002191 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.009653 0.001800 NO RMS Displacement 0.005171 0.001200 NO Predicted change in Energy=-5.396311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.133607 -0.000000 -2.070571 2 8 0 -0.238659 0.000000 3.670468 3 1 0 0.546343 0.000000 3.109711 4 1 0 -0.964260 -0.000000 3.034474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.742000 0.000000 3 H 5.224716 0.964716 0.000000 4 H 5.172182 0.964876 1.512475 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.6147049 1.3178245 1.3138770 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.1204095718 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.1197571754 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002124 -0.000000 -0.000801 Rot= 1.000000 -0.000000 -0.000063 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771230466 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023545 -0.000000000 0.001502001 2 8 0.000082997 -0.000000000 -0.001515547 3 1 -0.000063109 0.000000000 0.000011824 4 1 0.000003657 0.000000000 0.000001722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515547 RMS 0.000616744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160091 RMS 0.000498223 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= -5.41D-06 DEPred=-5.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 5.0454D-01 3.8939D-02 Trust test= 1.00D+00 RLast= 1.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09268 R2 -0.03591 0.06446 R3 0.14092 -0.05537 0.60579 R4 -0.03690 0.02019 0.01852 0.56123 A1 0.00177 -0.00322 0.03438 -0.00257 0.16092 A2 -0.13026 0.11648 -0.21399 0.02358 -0.00801 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32302 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02425 0.15875 0.56087 0.72156 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.60567146D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00029058 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 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 10.85081 -0.00116 0.00000 0.00000 -0.00000 10.85081 R2 9.87328 -0.00034 0.00001 -0.00055 -0.00054 9.87275 R3 1.82305 -0.00026 -0.00000 0.00000 -0.00000 1.82305 R4 1.82335 -0.00000 -0.00000 -0.00000 -0.00000 1.82335 A1 1.80163 -0.00000 0.00000 -0.00000 -0.00000 1.80162 A2 2.06057 -0.00046 -0.00000 0.00037 0.00036 2.06093 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-8.097084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.742 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.2247 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0003 ! ! R4 R(2,4) 0.9649 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.2255 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.0619 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973686 RMS(Int)= 0.00472928 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00472922 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00472922 Iteration 1 RMS(Cart)= 0.00217870 RMS(Int)= 0.00105907 Iteration 2 RMS(Cart)= 0.00048787 RMS(Int)= 0.00114745 Iteration 3 RMS(Cart)= 0.00010929 RMS(Int)= 0.00118902 Iteration 4 RMS(Cart)= 0.00002449 RMS(Int)= 0.00119925 Iteration 5 RMS(Cart)= 0.00000549 RMS(Int)= 0.00120159 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00120212 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00120224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130577 0.000000 -2.080566 2 8 0 -0.236125 0.000000 3.674466 3 1 0 0.544897 -0.000000 3.104042 4 1 0 -0.968377 -0.000000 3.046141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.756000 0.000000 3 H 5.228425 0.967149 0.000000 4 H 5.194712 0.964876 1.514382 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.3656572 1.3113996 1.3074793 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.0696752460 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.0690240979 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004638 0.000000 -0.009190 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771185590 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023490 -0.000000000 0.001491184 2 8 0.001988065 -0.000000000 -0.002830003 3 1 -0.002029572 0.000000000 0.001369501 4 1 0.000064996 0.000000000 -0.000030681 ------------------------------------------------------------------- Cartesian Forces: Max 0.002830003 RMS 0.001296963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002453593 RMS 0.001082998 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 0.09268 R2 -0.03591 0.06446 R3 0.14092 -0.05537 0.60579 R4 -0.03690 0.02019 0.01852 0.56123 A1 0.00177 -0.00322 0.03438 -0.00257 0.16092 A2 -0.13026 0.11648 -0.21399 0.02358 -0.00801 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32302 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02438 0.15876 0.56089 0.72259 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.10053637D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00499617 RMS(Int)= 0.00001395 Iteration 2 RMS(Cart)= 0.00001378 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 10.87726 -0.00147 0.00000 0.00000 0.00000 10.87726 R2 9.88029 -0.00002 0.00000 0.01052 0.01052 9.89081 R3 1.82765 -0.00245 0.00000 -0.00460 -0.00461 1.82304 R4 1.82335 -0.00003 0.00000 -0.00006 -0.00006 1.82329 A1 1.80162 -0.00012 0.00000 0.00019 0.00019 1.80181 A2 2.07205 0.00002 0.00000 -0.00524 -0.00524 2.06681 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.009358 0.001800 NO RMS Displacement 0.004998 0.001200 NO Predicted change in Energy=-5.503603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.132002 -0.000000 -2.081037 2 8 0 -0.236993 -0.000000 3.674006 3 1 0 0.544947 0.000000 3.108994 4 1 0 -0.966134 -0.000000 3.042119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.756000 0.000000 3 H 5.233992 0.964712 0.000000 4 H 5.190616 0.964846 1.512560 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.5020910 1.3113591 1.3074491 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.0808294079 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.0801782996 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002023 -0.000000 -0.000792 Rot= 1.000000 -0.000000 -0.000063 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771191111 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023992 0.000000000 0.001490444 2 8 0.000071301 0.000000000 -0.001500404 3 1 -0.000050271 -0.000000000 0.000008544 4 1 0.000002961 -0.000000000 0.000001415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500404 RMS 0.000611072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151027 RMS 0.000494287 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= -5.52D-06 DEPred=-5.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 5.0454D-01 3.7874D-02 Trust test= 1.00D+00 RLast= 1.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09157 R2 -0.03531 0.06434 R3 0.13599 -0.05379 0.58983 R4 -0.03704 0.02028 0.01779 0.56121 A1 0.00152 -0.00315 0.03364 -0.00261 0.16089 A2 -0.12825 0.11525 -0.20434 0.02381 -0.00752 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31951 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02508 0.15875 0.56089 0.70123 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.11943917D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00024359 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 10.87726 -0.00115 0.00000 0.00000 -0.00000 10.87726 R2 9.89081 -0.00034 0.00000 -0.00045 -0.00045 9.89036 R3 1.82304 -0.00025 -0.00000 0.00000 -0.00000 1.82304 R4 1.82329 -0.00000 -0.00000 -0.00000 -0.00000 1.82329 A1 1.80181 -0.00000 0.00000 -0.00000 -0.00000 1.80181 A2 2.06681 -0.00046 -0.00000 0.00031 0.00030 2.06712 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 0.000022 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.702997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.756 -DE/DX = -0.0012 ! ! R2 R(1,3) 5.234 -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) 103.2362 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.4197 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973261 RMS(Int)= 0.00473543 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00473538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473538 Iteration 1 RMS(Cart)= 0.00218340 RMS(Int)= 0.00106322 Iteration 2 RMS(Cart)= 0.00049020 RMS(Int)= 0.00115211 Iteration 3 RMS(Cart)= 0.00011010 RMS(Int)= 0.00119403 Iteration 4 RMS(Cart)= 0.00002473 RMS(Int)= 0.00120438 Iteration 5 RMS(Cart)= 0.00000556 RMS(Int)= 0.00120675 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00120728 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00120740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128990 -0.000000 -2.091043 2 8 0 -0.234483 0.000000 3.677992 3 1 0 0.543483 0.000000 3.103370 4 1 0 -0.970192 -0.000000 3.053764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.770000 0.000000 3 H 5.237762 0.967172 0.000000 4 H 5.213124 0.964846 1.514488 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2733734 1.3049799 1.3010970 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.0301640228 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.0295141370 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004604 0.000000 -0.009209 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771146387 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023922 -0.000000000 0.001479848 2 8 0.001990938 -0.000000000 -0.002839150 3 1 -0.002030945 0.000000000 0.001391678 4 1 0.000063929 0.000000000 -0.000032376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839150 RMS 0.001300057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462454 RMS 0.001085450 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 0.09157 R2 -0.03531 0.06434 R3 0.13599 -0.05379 0.58983 R4 -0.03704 0.02028 0.01779 0.56121 A1 0.00152 -0.00315 0.03364 -0.00261 0.16089 A2 -0.12825 0.11525 -0.20434 0.02381 -0.00752 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31951 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02520 0.15876 0.56091 0.70220 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.12308205D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00487262 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 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 10.90372 -0.00147 0.00000 0.00000 0.00000 10.90372 R2 9.89794 -0.00001 0.00000 0.01029 0.01029 9.90823 R3 1.82769 -0.00246 0.00000 -0.00465 -0.00465 1.82304 R4 1.82330 -0.00003 0.00000 -0.00006 -0.00006 1.82324 A1 1.80181 -0.00012 0.00000 0.00019 0.00019 1.80200 A2 2.07823 0.00002 0.00000 -0.00507 -0.00507 2.07316 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.009151 0.001800 NO RMS Displacement 0.004874 0.001200 NO Predicted change in Energy=-5.616402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.130373 0.000000 -2.091510 2 8 0 -0.235300 0.000000 3.677536 3 1 0 0.543505 -0.000000 3.108212 4 1 0 -0.968014 -0.000000 3.049843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.770000 0.000000 3 H 5.243207 0.964710 0.000000 4 H 5.209142 0.964816 1.512646 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.4004459 1.3049402 1.3010675 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.0414345639 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.0407847189 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001948 0.000000 -0.000785 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771152019 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024455 -0.000000000 0.001479066 2 8 0.000060442 -0.000000000 -0.001486069 3 1 -0.000038299 0.000000000 0.000005911 4 1 0.000002312 0.000000000 0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486069 RMS 0.000605654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142313 RMS 0.000490564 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= -5.63D-06 DEPred=-5.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 5.0454D-01 3.7141D-02 Trust test= 1.00D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09077 R2 -0.03490 0.06430 R3 0.13243 -0.05278 0.57781 R4 -0.03715 0.02035 0.01724 0.56120 A1 0.00134 -0.00311 0.03307 -0.00264 0.16086 A2 -0.12679 0.11438 -0.19720 0.02399 -0.00715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31693 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02577 0.15875 0.56091 0.68614 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00019391 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 10.90372 -0.00114 0.00000 0.00000 -0.00000 10.90372 R2 9.90823 -0.00033 0.00000 -0.00036 -0.00036 9.90787 R3 1.82304 -0.00024 -0.00000 0.00000 0.00000 1.82304 R4 1.82324 -0.00000 -0.00000 -0.00000 -0.00000 1.82324 A1 1.80200 -0.00000 0.00000 -0.00000 -0.00000 1.80199 A2 2.07316 -0.00046 -0.00000 0.00024 0.00024 2.07340 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-3.664800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.77 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2432 -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) 103.2467 -DE/DX = 0.0 ! ! A2 A(1,3,2) 118.7834 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972809 RMS(Int)= 0.00474174 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00474168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474168 Iteration 1 RMS(Cart)= 0.00218818 RMS(Int)= 0.00106748 Iteration 2 RMS(Cart)= 0.00049258 RMS(Int)= 0.00115689 Iteration 3 RMS(Cart)= 0.00011093 RMS(Int)= 0.00119917 Iteration 4 RMS(Cart)= 0.00002498 RMS(Int)= 0.00120964 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00121205 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121259 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.127381 0.000000 -2.101528 2 8 0 -0.232814 0.000000 3.681511 3 1 0 0.542024 -0.000000 3.102636 4 1 0 -0.972011 -0.000000 3.061464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.784000 0.000000 3 H 5.247039 0.967197 0.000000 4 H 5.231624 0.964816 1.514594 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1923927 1.2986062 1.2947604 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.9908352358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9901865880 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004569 0.000000 -0.009228 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771107432 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024367 -0.000000000 0.001468649 2 8 0.001994592 -0.000000000 -0.002849666 3 1 -0.002033104 0.000000000 0.001415076 4 1 0.000062879 0.000000000 -0.000034059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002849666 RMS 0.001303763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002472504 RMS 0.001088403 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 0.09077 R2 -0.03490 0.06430 R3 0.13243 -0.05278 0.57781 R4 -0.03715 0.02035 0.01724 0.56120 A1 0.00134 -0.00311 0.03307 -0.00264 0.16086 A2 -0.12679 0.11438 -0.19720 0.02399 -0.00715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31693 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02590 0.15876 0.56094 0.68706 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.14648458D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00479973 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 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 10.93018 -0.00147 0.00000 0.00000 0.00000 10.93018 R2 9.91547 0.00000 0.00000 0.01016 0.01016 9.92562 R3 1.82774 -0.00247 0.00000 -0.00470 -0.00470 1.82304 R4 1.82324 -0.00003 0.00000 -0.00006 -0.00006 1.82318 A1 1.80199 -0.00012 0.00000 0.00019 0.00019 1.80218 A2 2.08451 0.00003 0.00000 -0.00496 -0.00497 2.07954 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.009033 0.001800 NO RMS Displacement 0.004801 0.001200 NO Predicted change in Energy=-5.733445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.128736 -0.000000 -2.101992 2 8 0 -0.233597 -0.000000 3.681058 3 1 0 0.542031 0.000000 3.107416 4 1 0 -0.969880 0.000000 3.057600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.784000 0.000000 3 H 5.252414 0.964709 0.000000 4 H 5.227707 0.964786 1.512732 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.3106477 1.2985673 1.2947314 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 25.0022237263 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 25.0015751204 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001900 -0.000000 -0.000780 Rot= 1.000000 -0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771113181 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024924 0.000000000 0.001467833 2 8 0.000050327 0.000000000 -0.001472404 3 1 -0.000027114 -0.000000000 0.000003803 4 1 0.000001711 -0.000000000 0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472404 RMS 0.000600445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133875 RMS 0.000487011 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= -5.75D-06 DEPred=-5.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.0454D-01 3.6738D-02 Trust test= 1.00D+00 RLast= 1.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09028 R2 -0.03469 0.06435 R3 0.13017 -0.05231 0.56929 R4 -0.03722 0.02040 0.01684 0.56119 A1 0.00123 -0.00309 0.03266 -0.00266 0.16084 A2 -0.12586 0.11385 -0.19245 0.02411 -0.00691 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31523 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02630 0.15875 0.56093 0.67583 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00014261 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 10.93018 -0.00113 -0.00000 0.00000 -0.00000 10.93018 R2 9.92562 -0.00033 -0.00000 -0.00026 -0.00026 9.92536 R3 1.82304 -0.00023 0.00000 0.00000 0.00000 1.82304 R4 1.82318 -0.00000 0.00000 -0.00000 -0.00000 1.82318 A1 1.80218 -0.00000 -0.00000 -0.00000 -0.00000 1.80218 A2 2.07954 -0.00046 0.00000 0.00018 0.00018 2.07972 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-2.066142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.784 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2524 -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) 103.2573 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.1489 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972337 RMS(Int)= 0.00474812 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00474807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474807 Iteration 1 RMS(Cart)= 0.00219298 RMS(Int)= 0.00107181 Iteration 2 RMS(Cart)= 0.00049499 RMS(Int)= 0.00116174 Iteration 3 RMS(Cart)= 0.00011178 RMS(Int)= 0.00120440 Iteration 4 RMS(Cart)= 0.00002524 RMS(Int)= 0.00121499 Iteration 5 RMS(Cart)= 0.00000570 RMS(Int)= 0.00121743 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00121798 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.125763 -0.000000 -2.112021 2 8 0 -0.231137 -0.000000 3.685021 3 1 0 0.540534 0.000000 3.101888 4 1 0 -0.973815 -0.000000 3.069194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.798000 0.000000 3 H 5.256311 0.967222 0.000000 4 H 5.250161 0.964787 1.514702 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1233163 1.2922781 1.2884690 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.9516889898 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9510415564 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004532 0.000000 -0.009246 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771068723 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024816 0.000000000 0.001457547 2 8 0.001998784 0.000000000 -0.002861127 3 1 -0.002035820 -0.000000000 0.001439281 4 1 0.000061852 -0.000000000 -0.000035701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861127 RMS 0.001307907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002483379 RMS 0.001091710 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 0.09028 R2 -0.03469 0.06435 R3 0.13017 -0.05231 0.56929 R4 -0.03722 0.02040 0.01684 0.56119 A1 0.00123 -0.00309 0.03266 -0.00266 0.16084 A2 -0.12586 0.11385 -0.19245 0.02411 -0.00691 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31523 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02644 0.15876 0.56095 0.67672 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17051836D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00477720 RMS(Int)= 0.00001266 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 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 10.95663 -0.00147 0.00000 0.00000 0.00000 10.95663 R2 9.93299 0.00001 0.00000 0.01012 0.01012 9.94311 R3 1.82779 -0.00248 0.00000 -0.00475 -0.00475 1.82304 R4 1.82318 -0.00002 0.00000 -0.00006 -0.00006 1.82313 A1 1.80218 -0.00012 0.00000 0.00019 0.00019 1.80236 A2 2.09082 0.00004 0.00000 -0.00493 -0.00493 2.08589 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.009003 0.001800 NO RMS Displacement 0.004779 0.001200 NO Predicted change in Energy=-5.853613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.127107 0.000000 -2.112484 2 8 0 -0.231905 0.000000 3.684569 3 1 0 0.540543 -0.000000 3.106653 4 1 0 -0.971712 -0.000000 3.065344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.798000 0.000000 3 H 5.261667 0.964709 0.000000 4 H 5.246261 0.964757 1.512819 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.2330364 1.2922398 1.2884405 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.9631961171 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9625487264 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001879 0.000000 -0.000777 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771074592 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025391 -0.000000000 0.001456702 2 8 0.000040850 -0.000000000 -0.001459233 3 1 -0.000016613 0.000000000 0.000002072 4 1 0.000001153 0.000000000 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459233 RMS 0.000595395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125624 RMS 0.000483580 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= -5.87D-06 DEPred=-5.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 5.0454D-01 3.6659D-02 Trust test= 1.00D+00 RLast= 1.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09009 R2 -0.03466 0.06447 R3 0.12914 -0.05232 0.56390 R4 -0.03726 0.02043 0.01659 0.56119 A1 0.00117 -0.00309 0.03237 -0.00267 0.16083 A2 -0.12544 0.11367 -0.18999 0.02418 -0.00678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31441 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02669 0.15876 0.56095 0.66993 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00028. Iteration 1 RMS(Cart)= 0.00009086 RMS(Int)= 0.00000001 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 10.95663 -0.00113 -0.00000 0.00000 -0.00000 10.95663 R2 9.94311 -0.00033 -0.00000 -0.00016 -0.00017 9.94294 R3 1.82304 -0.00022 0.00000 0.00000 0.00000 1.82304 R4 1.82313 -0.00000 0.00000 -0.00000 -0.00000 1.82313 A1 1.80236 -0.00000 -0.00000 -0.00000 -0.00000 1.80236 A2 2.08589 -0.00046 0.00000 0.00011 0.00011 2.08600 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 0.000007 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-9.586539D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.798 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2617 -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) 103.2679 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.5126 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00971851 RMS(Int)= 0.00475451 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00475445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475445 Iteration 1 RMS(Cart)= 0.00219776 RMS(Int)= 0.00107615 Iteration 2 RMS(Cart)= 0.00049741 RMS(Int)= 0.00116661 Iteration 3 RMS(Cart)= 0.00011262 RMS(Int)= 0.00120964 Iteration 4 RMS(Cart)= 0.00002550 RMS(Int)= 0.00122035 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00122283 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122339 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.124155 0.000000 -2.122524 2 8 0 -0.229471 0.000000 3.688522 3 1 0 0.539030 -0.000000 3.101175 4 1 0 -0.975586 -0.000000 3.076910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.812000 0.000000 3 H 5.265629 0.967248 0.000000 4 H 5.268685 0.964758 1.514811 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0662041 1.2859951 1.2822224 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.9127257950 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9120795527 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004496 -0.000000 -0.009264 Rot= 1.000000 -0.000000 0.000069 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771030258 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025262 -0.000000000 0.001446513 2 8 0.002003266 -0.000000000 -0.002873077 3 1 -0.002038865 0.000000000 0.001463860 4 1 0.000060860 0.000000000 -0.000037296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002873077 RMS 0.001312302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494704 RMS 0.001095222 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 0.09009 R2 -0.03466 0.06447 R3 0.12914 -0.05232 0.56390 R4 -0.03726 0.02043 0.01659 0.56119 A1 0.00117 -0.00309 0.03237 -0.00267 0.16083 A2 -0.12544 0.11367 -0.18999 0.02418 -0.00678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31441 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02682 0.15877 0.56097 0.67080 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19496517D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00480415 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 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 10.98309 -0.00147 0.00000 0.00000 0.00000 10.98309 R2 9.95060 0.00002 0.00000 0.01018 0.01018 9.96078 R3 1.82783 -0.00249 0.00000 -0.00480 -0.00480 1.82303 R4 1.82313 -0.00002 0.00000 -0.00006 -0.00006 1.82307 A1 1.80236 -0.00012 0.00000 0.00019 0.00019 1.80255 A2 2.09709 0.00004 0.00000 -0.00495 -0.00495 2.09214 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.009060 0.001800 NO RMS Displacement 0.004806 0.001200 NO Predicted change in Energy=-5.975816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.125502 -0.000000 -2.122985 2 8 0 -0.230243 -0.000000 3.688071 3 1 0 0.539056 0.000000 3.105969 4 1 0 -0.973493 0.000000 3.073027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.812000 0.000000 3 H 5.271015 0.964709 0.000000 4 H 5.264754 0.964728 1.512908 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.1674538 1.2859574 1.2821944 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.9243514146 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.9237052160 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001883 -0.000000 -0.000775 Rot= 1.000000 -0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.771036249 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025846 0.000000000 0.001445642 2 8 0.000031875 0.000000000 -0.001446366 3 1 -0.000006662 -0.000000000 0.000000556 4 1 0.000000633 -0.000000000 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446366 RMS 0.000590451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117477 RMS 0.000480228 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= -5.99D-06 DEPred=-5.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 5.0454D-01 3.6893D-02 Trust test= 1.00D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09019 R2 -0.03481 0.06466 R3 0.12927 -0.05279 0.56139 R4 -0.03727 0.02044 0.01647 0.56119 A1 0.00117 -0.00311 0.03220 -0.00268 0.16081 A2 -0.12551 0.11381 -0.18971 0.02420 -0.00676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31441 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02691 0.15876 0.56097 0.66813 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00003958 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 10.98309 -0.00112 -0.00000 0.00000 -0.00000 10.98309 R2 9.96078 -0.00033 -0.00000 -0.00007 -0.00007 9.96070 R3 1.82303 -0.00021 0.00000 0.00000 0.00000 1.82304 R4 1.82307 -0.00000 0.00000 -0.00000 -0.00000 1.82307 A1 1.80255 -0.00000 -0.00000 -0.00000 -0.00000 1.80255 A2 2.09214 -0.00047 0.00000 0.00005 0.00005 2.09219 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 0.000067 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-3.543604D-10 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) 5.271 -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) 103.2785 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8706 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00971358 RMS(Int)= 0.00476083 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00476078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476078 Iteration 1 RMS(Cart)= 0.00220246 RMS(Int)= 0.00108045 Iteration 2 RMS(Cart)= 0.00049980 RMS(Int)= 0.00117144 Iteration 3 RMS(Cart)= 0.00011347 RMS(Int)= 0.00121484 Iteration 4 RMS(Cart)= 0.00002576 RMS(Int)= 0.00122568 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122819 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122876 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.122570 -0.000000 -2.133036 2 8 0 -0.227834 -0.000000 3.692013 3 1 0 0.537529 0.000000 3.100541 4 1 0 -0.977307 0.000000 3.084565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.826000 0.000000 3 H 5.275041 0.967274 0.000000 4 H 5.287148 0.964730 1.514920 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.0206651 1.2797568 1.2760202 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.8739466090 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8733015353 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004460 -0.000000 -0.009282 Rot= 1.000000 -0.000000 0.000069 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770992038 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025697 0.000000000 0.001435525 2 8 0.002007775 0.000000000 -0.002885050 3 1 -0.002041986 -0.000000000 0.001488367 4 1 0.000059907 -0.000000000 -0.000038841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885050 RMS 0.001316754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002506080 RMS 0.001098781 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 0.09019 R2 -0.03481 0.06466 R3 0.12927 -0.05279 0.56139 R4 -0.03727 0.02044 0.01647 0.56119 A1 0.00117 -0.00311 0.03220 -0.00268 0.16081 A2 -0.12551 0.11381 -0.18971 0.02420 -0.00676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31441 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02705 0.15877 0.56099 0.66898 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21958055D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00487911 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 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 11.00954 -0.00147 0.00000 0.00000 0.00000 11.00954 R2 9.96838 0.00003 0.00000 0.01033 0.01033 9.97871 R3 1.82788 -0.00251 0.00000 -0.00485 -0.00485 1.82303 R4 1.82307 -0.00002 0.00000 -0.00005 -0.00005 1.82302 A1 1.80255 -0.00012 0.00000 0.00019 0.00019 1.80274 A2 2.10327 0.00005 0.00000 -0.00504 -0.00504 2.09822 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.009200 0.001800 NO RMS Displacement 0.004881 0.001200 NO Predicted change in Energy=-6.098833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.123935 0.000000 -2.133497 2 8 0 -0.228628 0.000000 3.691563 3 1 0 0.537587 -0.000000 3.105409 4 1 0 -0.975206 -0.000000 3.080607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.826000 0.000000 3 H 5.280506 0.964708 0.000000 4 H 5.283137 0.964701 1.512997 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.1132826 1.2797197 1.2759926 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.8856896076 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8850445784 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001913 0.000000 -0.000774 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770998152 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026282 -0.000000000 0.001434627 2 8 0.000023248 -0.000000000 -0.001433623 3 1 0.000002884 0.000000000 -0.000000909 4 1 0.000000151 0.000000000 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434627 RMS 0.000585567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001109367 RMS 0.000476920 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 5.0454D-01 3.7427D-02 Trust test= 1.00D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09056 R2 -0.03513 0.06493 R3 0.13050 -0.05369 0.56156 R4 -0.03726 0.02044 0.01646 0.56118 A1 0.00123 -0.00315 0.03214 -0.00268 0.16081 A2 -0.12605 0.11428 -0.19149 0.02419 -0.00684 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31519 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02698 0.15877 0.56098 0.67019 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00038. Iteration 1 RMS(Cart)= 0.00001062 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 11.00954 -0.00111 -0.00000 0.00000 -0.00000 11.00954 R2 9.97871 -0.00032 -0.00000 0.00002 0.00002 9.97873 R3 1.82303 -0.00020 0.00000 0.00000 0.00000 1.82304 R4 1.82302 0.00000 0.00000 -0.00000 -0.00000 1.82302 A1 1.80274 -0.00000 -0.00000 -0.00000 -0.00000 1.80273 A2 2.09822 -0.00047 0.00000 -0.00001 -0.00001 2.09821 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 0.000018 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.331690D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.826 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2805 -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) 103.2892 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2193 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970866 RMS(Int)= 0.00476702 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00476697 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476697 Iteration 1 RMS(Cart)= 0.00220703 RMS(Int)= 0.00108467 Iteration 2 RMS(Cart)= 0.00050214 RMS(Int)= 0.00117618 Iteration 3 RMS(Cart)= 0.00011430 RMS(Int)= 0.00121994 Iteration 4 RMS(Cart)= 0.00002602 RMS(Int)= 0.00123090 Iteration 5 RMS(Cart)= 0.00000592 RMS(Int)= 0.00123345 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123403 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.121022 -0.000000 -2.143557 2 8 0 -0.226244 0.000000 3.695495 3 1 0 0.536047 0.000000 3.100028 4 1 0 -0.978962 -0.000000 3.092117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.840000 0.000000 3 H 5.284594 0.967299 0.000000 4 H 5.305501 0.964702 1.515030 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9858896 1.2735628 1.2698619 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.8353526875 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8347087603 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004424 -0.000000 -0.009298 Rot= 1.000000 -0.000000 0.000069 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770954068 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026113 -0.000000000 0.001424565 2 8 0.002012049 -0.000000000 -0.002896600 3 1 -0.002044927 0.000000000 0.001512360 4 1 0.000058990 0.000000000 -0.000040325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002896600 RMS 0.001321072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002517105 RMS 0.001102230 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 0.09056 R2 -0.03513 0.06493 R3 0.13050 -0.05369 0.56156 R4 -0.03726 0.02044 0.01646 0.56118 A1 0.00123 -0.00315 0.03214 -0.00268 0.16081 A2 -0.12605 0.11428 -0.19149 0.02419 -0.00684 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31519 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02712 0.15878 0.56100 0.67105 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24408250D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500003 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 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 11.03600 -0.00147 0.00000 0.00000 0.00000 11.03600 R2 9.98643 0.00004 0.00000 0.01056 0.01056 9.99700 R3 1.82793 -0.00252 0.00000 -0.00490 -0.00490 1.82303 R4 1.82302 -0.00002 0.00000 -0.00005 -0.00005 1.82297 A1 1.80273 -0.00012 0.00000 0.00019 0.00019 1.80292 A2 2.10928 0.00006 0.00000 -0.00519 -0.00519 2.10409 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 0.000977 0.000300 NO Maximum Displacement 0.009419 0.001800 NO RMS Displacement 0.005001 0.001200 NO Predicted change in Energy=-6.221252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.122421 -0.000000 -2.144017 2 8 0 -0.227077 -0.000000 3.695045 3 1 0 0.536154 0.000000 3.105012 4 1 0 -0.976838 0.000000 3.088042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.840000 0.000000 3 H 5.290183 0.964707 0.000000 4 H 5.301365 0.964674 1.513087 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 438.0694743 1.2735264 1.2698348 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.8472108222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8465669403 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.001968 -0.000000 -0.000772 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770960305 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026693 0.000000000 0.001423643 2 8 0.000014830 0.000000000 -0.001420842 3 1 0.000012156 -0.000000000 -0.000002472 4 1 -0.000000293 -0.000000000 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423643 RMS 0.000580706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101236 RMS 0.000473626 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= -6.24D-06 DEPred=-6.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8247D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09119 R2 -0.03561 0.06527 R3 0.13276 -0.05500 0.56431 R4 -0.03723 0.02041 0.01655 0.56119 A1 0.00133 -0.00320 0.03219 -0.00268 0.16080 A2 -0.12703 0.11505 -0.19523 0.02414 -0.00701 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31671 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02689 0.15878 0.56100 0.67595 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00005901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 11.03600 -0.00110 -0.00000 0.00000 -0.00000 11.03600 R2 9.99700 -0.00032 -0.00000 0.00011 0.00010 9.99710 R3 1.82303 -0.00019 0.00000 -0.00000 0.00000 1.82303 R4 1.82297 0.00000 0.00000 0.00000 0.00000 1.82297 A1 1.80292 -0.00000 -0.00000 -0.00000 -0.00000 1.80292 A2 2.10409 -0.00047 0.00000 -0.00007 -0.00007 2.10401 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 0.000098 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-5.517051D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.84 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.2902 -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) 103.2999 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5553 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970383 RMS(Int)= 0.00477301 Iteration 2 RMS(Cart)= 0.00002248 RMS(Int)= 0.00477295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477295 Iteration 1 RMS(Cart)= 0.00221144 RMS(Int)= 0.00108876 Iteration 2 RMS(Cart)= 0.00050441 RMS(Int)= 0.00118077 Iteration 3 RMS(Cart)= 0.00011510 RMS(Int)= 0.00122489 Iteration 4 RMS(Cart)= 0.00002627 RMS(Int)= 0.00123597 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00123855 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00123914 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119527 0.000000 -2.154087 2 8 0 -0.224717 0.000000 3.698967 3 1 0 0.534601 -0.000000 3.099678 4 1 0 -0.980539 -0.000000 3.099524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.854000 0.000000 3 H 5.294330 0.967322 0.000000 4 H 5.323699 0.964676 1.515139 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9606569 1.2674128 1.2637473 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.7969453588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7963025566 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004390 0.000000 -0.009314 Rot= 1.000000 0.000000 0.000069 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770916355 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026506 -0.000000000 0.001413617 2 8 0.002015855 -0.000000000 -0.002907307 3 1 -0.002047455 0.000000000 0.001535422 4 1 0.000058105 0.000000000 -0.000041732 ------------------------------------------------------------------- Cartesian Forces: Max 0.002907307 RMS 0.001325073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527409 RMS 0.001105419 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 0.09119 R2 -0.03561 0.06527 R3 0.13276 -0.05500 0.56431 R4 -0.03723 0.02041 0.01655 0.56119 A1 0.00133 -0.00320 0.03219 -0.00268 0.16080 A2 -0.12703 0.11505 -0.19523 0.02414 -0.00701 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.31671 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02703 0.15879 0.56101 0.67682 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26816548D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516433 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.06246 -0.00146 0.00000 0.00000 0.00000 11.06246 R2 10.00483 0.00005 0.00000 0.01088 0.01087 10.01571 R3 1.82797 -0.00253 0.00000 -0.00494 -0.00494 1.82303 R4 1.82297 -0.00002 0.00000 -0.00005 -0.00005 1.82292 A1 1.80292 -0.00013 0.00000 0.00019 0.00019 1.80311 A2 2.11508 0.00006 0.00000 -0.00540 -0.00540 2.10968 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.005166 0.001200 NO Predicted change in Energy=-6.341542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120971 -0.000000 -2.154546 2 8 0 -0.225606 -0.000000 3.698519 3 1 0 0.534772 0.000000 3.104817 4 1 0 -0.978377 0.000000 3.095292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.854000 0.000000 3 H 5.300085 0.964705 0.000000 4 H 5.319394 0.964648 1.513179 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0346043 1.2673770 1.2637207 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.8089151994 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.8082724433 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002045 -0.000000 -0.000771 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770922713 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027073 0.000000000 0.001412671 2 8 0.000006518 0.000000000 -0.001407889 3 1 0.000021254 -0.000000000 -0.000004256 4 1 -0.000000699 -0.000000000 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001412671 RMS 0.000575835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093032 RMS 0.000470322 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= -6.36D-06 DEPred=-6.34D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 5.0454D-01 3.9334D-02 Trust test= 1.00D+00 RLast= 1.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09207 R2 -0.03625 0.06569 R3 0.13598 -0.05674 0.56960 R4 -0.03718 0.02038 0.01673 0.56119 A1 0.00149 -0.00327 0.03233 -0.00267 0.16080 A2 -0.12843 0.11612 -0.20081 0.02406 -0.00728 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31892 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02666 0.15879 0.56101 0.68531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00010519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 11.06246 -0.00109 -0.00000 0.00000 -0.00000 11.06246 R2 10.01571 -0.00032 -0.00000 0.00019 0.00019 10.01590 R3 1.82303 -0.00018 0.00000 -0.00000 0.00000 1.82303 R4 1.82292 0.00000 0.00000 0.00000 0.00000 1.82292 A1 1.80311 0.00000 -0.00000 -0.00000 -0.00000 1.80311 A2 2.10968 -0.00047 0.00000 -0.00013 -0.00013 2.10955 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 0.000010 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.247946D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.854 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3001 -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) 103.3107 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8756 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969916 RMS(Int)= 0.00477873 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00477868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477868 Iteration 1 RMS(Cart)= 0.00221564 RMS(Int)= 0.00109268 Iteration 2 RMS(Cart)= 0.00050658 RMS(Int)= 0.00118517 Iteration 3 RMS(Cart)= 0.00011587 RMS(Int)= 0.00122963 Iteration 4 RMS(Cart)= 0.00002651 RMS(Int)= 0.00124083 Iteration 5 RMS(Cart)= 0.00000606 RMS(Int)= 0.00124344 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00124404 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00124418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118095 -0.000000 -2.164625 2 8 0 -0.223269 -0.000000 3.702432 3 1 0 0.533207 0.000000 3.099527 4 1 0 -0.982025 0.000000 3.106748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.868000 0.000000 3 H 5.304290 0.967343 0.000000 4 H 5.341699 0.964650 1.515249 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9433768 1.2613066 1.2576761 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.7587258406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7580841426 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004357 0.000000 -0.009328 Rot= 1.000000 0.000000 0.000069 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770878906 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026868 0.000000000 0.001402666 2 8 0.002019009 0.000000000 -0.002916788 3 1 -0.002049392 -0.000000000 0.001557168 4 1 0.000057251 -0.000000000 -0.000043046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916788 RMS 0.001328600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002536680 RMS 0.001108218 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 0.09207 R2 -0.03625 0.06569 R3 0.13598 -0.05674 0.56960 R4 -0.03718 0.02038 0.01673 0.56119 A1 0.00149 -0.00327 0.03233 -0.00267 0.16080 A2 -0.12843 0.11612 -0.20081 0.02406 -0.00728 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.31892 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02680 0.15880 0.56102 0.68620 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.29152529D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00536901 RMS(Int)= 0.00001613 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 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 11.08891 -0.00146 0.00000 0.00000 0.00000 11.08891 R2 10.02365 0.00006 0.00000 0.01126 0.01126 10.03491 R3 1.82801 -0.00254 0.00000 -0.00499 -0.00499 1.82302 R4 1.82292 -0.00002 0.00000 -0.00005 -0.00005 1.82288 A1 1.80311 -0.00013 0.00000 0.00019 0.00019 1.80330 A2 2.12060 0.00007 0.00000 -0.00566 -0.00566 2.11494 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.010072 0.001800 NO RMS Displacement 0.005370 0.001200 NO Predicted change in Energy=-6.458177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119597 0.000000 -2.165083 2 8 0 -0.224229 0.000000 3.701985 3 1 0 0.533456 -0.000000 3.104857 4 1 0 -0.979812 -0.000000 3.102323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.868000 0.000000 3 H 5.310248 0.964702 0.000000 4 H 5.337184 0.964624 1.513271 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 438.0069597 1.2612715 1.2576500 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.7708028199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7701611685 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002143 0.000000 -0.000769 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770885383 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027415 -0.000000000 0.001401698 2 8 -0.000001755 -0.000000000 -0.001394662 3 1 0.000030243 0.000000000 -0.000006353 4 1 -0.000001072 0.000000000 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001401698 RMS 0.000570931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084713 RMS 0.000466986 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= -6.48D-06 DEPred=-6.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 5.0454D-01 4.0667D-02 Trust test= 1.00D+00 RLast= 1.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09317 R2 -0.03705 0.06617 R3 0.14012 -0.05889 0.57742 R4 -0.03712 0.02033 0.01699 0.56119 A1 0.00168 -0.00336 0.03258 -0.00266 0.16081 A2 -0.13022 0.11747 -0.20812 0.02396 -0.00764 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32177 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02629 0.15880 0.56101 0.69819 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.00014862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 11.08891 -0.00108 -0.00000 0.00000 -0.00000 11.08891 R2 10.03491 -0.00031 -0.00000 0.00026 0.00026 10.03518 R3 1.82302 -0.00017 0.00000 -0.00000 0.00000 1.82302 R4 1.82288 0.00000 0.00000 0.00000 0.00000 1.82288 A1 1.80330 0.00000 -0.00000 -0.00000 -0.00000 1.80330 A2 2.11494 -0.00047 0.00000 -0.00019 -0.00018 2.11476 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.244965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.868 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3102 -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) 103.3216 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1774 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969475 RMS(Int)= 0.00478412 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00478407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478407 Iteration 1 RMS(Cart)= 0.00221959 RMS(Int)= 0.00109638 Iteration 2 RMS(Cart)= 0.00050862 RMS(Int)= 0.00118933 Iteration 3 RMS(Cart)= 0.00011661 RMS(Int)= 0.00123412 Iteration 4 RMS(Cart)= 0.00002674 RMS(Int)= 0.00124542 Iteration 5 RMS(Cart)= 0.00000613 RMS(Int)= 0.00124806 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00124867 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00124881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116739 0.000000 -2.175169 2 8 0 -0.221914 0.000000 3.705890 3 1 0 0.531882 -0.000000 3.099607 4 1 0 -0.983411 -0.000000 3.113753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.882000 0.000000 3 H 5.314506 0.967361 0.000000 4 H 5.359461 0.964626 1.515358 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9321798 1.2552438 1.2516480 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.7206951480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7200545337 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004325 -0.000000 -0.009341 Rot= 1.000000 -0.000000 0.000068 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770841732 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027197 -0.000000000 0.001391707 2 8 0.002021379 -0.000000000 -0.002924706 3 1 -0.002050613 0.000000000 0.001577269 4 1 0.000056431 0.000000000 -0.000044271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924706 RMS 0.001331522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002544672 RMS 0.001110525 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 0.09317 R2 -0.03705 0.06617 R3 0.14012 -0.05889 0.57742 R4 -0.03712 0.02033 0.01699 0.56119 A1 0.00168 -0.00336 0.03258 -0.00266 0.16081 A2 -0.13022 0.11747 -0.20812 0.02396 -0.00764 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32177 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02642 0.15880 0.56103 0.69911 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31388885D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00561081 RMS(Int)= 0.00001768 Iteration 2 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 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 11.11537 -0.00146 0.00000 0.00000 0.00000 11.11537 R2 10.04296 0.00007 0.00000 0.01171 0.01171 10.05467 R3 1.82805 -0.00254 0.00000 -0.00503 -0.00503 1.82301 R4 1.82288 -0.00002 0.00000 -0.00005 -0.00005 1.82283 A1 1.80330 -0.00013 0.00000 0.00019 0.00019 1.80349 A2 2.12581 0.00007 0.00000 -0.00596 -0.00597 2.11984 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.010494 0.001800 NO RMS Displacement 0.005612 0.001200 NO Predicted change in Energy=-6.569785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118309 -0.000000 -2.175625 2 8 0 -0.222960 -0.000000 3.705444 3 1 0 0.532222 0.000000 3.105161 4 1 0 -0.981136 0.000000 3.109102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.882000 0.000000 3 H 5.320703 0.964697 0.000000 4 H 5.354700 0.964601 1.513363 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9846628 1.2552095 1.2516225 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.7328737113 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.7322331444 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002261 -0.000000 -0.000766 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770848321 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027717 0.000000000 0.001390716 2 8 -0.000010029 0.000000000 -0.001381097 3 1 0.000039167 -0.000000000 -0.000008825 4 1 -0.000001421 -0.000000000 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390716 RMS 0.000565980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076249 RMS 0.000463606 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= -6.59D-06 DEPred=-6.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2225D-02 Trust test= 1.00D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09449 R2 -0.03798 0.06672 R3 0.14512 -0.06146 0.58779 R4 -0.03704 0.02027 0.01732 0.56120 A1 0.00192 -0.00347 0.03295 -0.00264 0.16082 A2 -0.13237 0.11909 -0.21704 0.02384 -0.00807 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32521 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02580 0.15880 0.56102 0.71452 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.00018887 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 11.11537 -0.00108 0.00000 0.00000 -0.00000 11.11537 R2 10.05467 -0.00031 0.00000 0.00033 0.00033 10.05501 R3 1.82301 -0.00017 -0.00000 -0.00000 -0.00000 1.82301 R4 1.82283 0.00000 -0.00000 0.00000 0.00000 1.82283 A1 1.80349 0.00000 0.00000 -0.00000 -0.00000 1.80349 A2 2.11984 -0.00047 -0.00000 -0.00024 -0.00024 2.11961 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 0.000313 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-3.457376D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.882 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3207 -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) 103.3325 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4579 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969065 RMS(Int)= 0.00478914 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00478909 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478909 Iteration 1 RMS(Cart)= 0.00222326 RMS(Int)= 0.00109983 Iteration 2 RMS(Cart)= 0.00051053 RMS(Int)= 0.00119320 Iteration 3 RMS(Cart)= 0.00011729 RMS(Int)= 0.00123829 Iteration 4 RMS(Cart)= 0.00002695 RMS(Int)= 0.00124970 Iteration 5 RMS(Cart)= 0.00000619 RMS(Int)= 0.00125237 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00125299 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115468 -0.000000 -2.185719 2 8 0 -0.220664 -0.000000 3.709343 3 1 0 0.530639 0.000000 3.099949 4 1 0 -0.984689 0.000000 3.120509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.896000 0.000000 3 H 5.325011 0.967376 0.000000 4 H 5.376950 0.964603 1.515467 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9250282 1.2492242 1.2456627 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6828540635 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6822145131 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004296 -0.000000 -0.009353 Rot= 1.000000 -0.000000 0.000068 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770804840 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027489 0.000000000 0.001380760 2 8 0.002022880 0.000000000 -0.002930773 3 1 -0.002051052 -0.000000000 0.001595460 4 1 0.000055661 -0.000000000 -0.000045447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930773 RMS 0.001333735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002551202 RMS 0.001112271 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 0.09449 R2 -0.03798 0.06672 R3 0.14512 -0.06146 0.58779 R4 -0.03704 0.02027 0.01732 0.56120 A1 0.00192 -0.00347 0.03295 -0.00264 0.16082 A2 -0.13237 0.11909 -0.21704 0.02384 -0.00807 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.32521 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02593 0.15881 0.56104 0.71547 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33508584D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00588681 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 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 11.14183 -0.00146 0.00000 0.00000 0.00000 11.14183 R2 10.06281 0.00008 0.00000 0.01222 0.01222 10.07503 R3 1.82808 -0.00255 0.00000 -0.00507 -0.00507 1.82300 R4 1.82284 -0.00002 0.00000 -0.00004 -0.00004 1.82279 A1 1.80349 -0.00013 0.00000 0.00019 0.00019 1.80368 A2 2.13064 0.00008 0.00000 -0.00632 -0.00632 2.12433 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 0.000992 0.000300 NO Maximum Displacement 0.010971 0.001800 NO RMS Displacement 0.005887 0.001200 NO Predicted change in Energy=-6.675509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117116 0.000000 -2.186172 2 8 0 -0.221808 0.000000 3.708899 3 1 0 0.531083 -0.000000 3.105755 4 1 0 -0.982341 -0.000000 3.115600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.896000 0.000000 3 H 5.331477 0.964691 0.000000 4 H 5.371908 0.964580 1.513456 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9658662 1.2491907 1.2456378 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6951281067 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6944886042 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002396 0.000000 -0.000761 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770811536 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027975 -0.000000000 0.001379730 2 8 -0.000018370 -0.000000000 -0.001367164 3 1 0.000048112 0.000000000 -0.000011717 4 1 -0.000001767 0.000000000 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379730 RMS 0.000560979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067632 RMS 0.000460177 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= -6.70D-06 DEPred=-6.68D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.3990D-02 Trust test= 1.00D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09601 R2 -0.03906 0.06735 R3 0.15094 -0.06446 0.60076 R4 -0.03695 0.02020 0.01771 0.56120 A1 0.00220 -0.00360 0.03343 -0.00262 0.16083 A2 -0.13485 0.12095 -0.22746 0.02369 -0.00859 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32919 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02520 0.15881 0.56103 0.73426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00022569 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 11.14183 -0.00107 0.00000 0.00000 -0.00000 11.14183 R2 10.07503 -0.00031 0.00000 0.00040 0.00040 10.07543 R3 1.82300 -0.00016 -0.00000 -0.00000 -0.00000 1.82300 R4 1.82279 0.00000 -0.00000 0.00000 0.00000 1.82279 A1 1.80368 0.00000 0.00000 -0.00000 -0.00000 1.80368 A2 2.12433 -0.00047 -0.00000 -0.00028 -0.00028 2.12405 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.806540D-09 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) 5.3315 -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) 103.3435 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.715 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968696 RMS(Int)= 0.00479373 Iteration 2 RMS(Cart)= 0.00002250 RMS(Int)= 0.00479367 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479367 Iteration 1 RMS(Cart)= 0.00222662 RMS(Int)= 0.00110298 Iteration 2 RMS(Cart)= 0.00051228 RMS(Int)= 0.00119674 Iteration 3 RMS(Cart)= 0.00011792 RMS(Int)= 0.00124211 Iteration 4 RMS(Cart)= 0.00002714 RMS(Int)= 0.00125361 Iteration 5 RMS(Cart)= 0.00000625 RMS(Int)= 0.00125631 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.00125694 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114291 0.000000 -2.196272 2 8 0 -0.219531 0.000000 3.712791 3 1 0 0.529492 -0.000000 3.100578 4 1 0 -0.985853 -0.000000 3.126985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.910000 0.000000 3 H 5.335830 0.967388 0.000000 4 H 5.394134 0.964582 1.515575 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9198769 1.2432476 1.2397200 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6452033138 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6445648081 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004268 -0.000000 -0.009364 Rot= 1.000000 -0.000000 0.000068 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770768240 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027741 -0.000000000 0.001369832 2 8 0.002023423 -0.000000000 -0.002934772 3 1 -0.002050627 0.000000000 0.001611504 4 1 0.000054945 0.000000000 -0.000046565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934772 RMS 0.001335151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556100 RMS 0.001113384 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 0.09601 R2 -0.03906 0.06735 R3 0.15094 -0.06446 0.60076 R4 -0.03695 0.02020 0.01771 0.56120 A1 0.00220 -0.00360 0.03343 -0.00262 0.16083 A2 -0.13485 0.12095 -0.22746 0.02369 -0.00859 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.32919 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02533 0.15882 0.56104 0.73525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35482989D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00619304 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000001 Iteration 3 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 11.16828 -0.00145 0.00000 0.00000 0.00000 11.16828 R2 10.08326 0.00008 0.00000 0.01278 0.01278 10.09604 R3 1.82810 -0.00256 0.00000 -0.00511 -0.00511 1.82299 R4 1.82280 -0.00002 0.00000 -0.00004 -0.00004 1.82275 A1 1.80368 -0.00013 0.00000 0.00019 0.00019 1.80388 A2 2.13508 0.00008 0.00000 -0.00671 -0.00671 2.12837 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.011497 0.001800 NO RMS Displacement 0.006193 0.001200 NO Predicted change in Energy=-6.773912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116026 -0.000000 -2.196721 2 8 0 -0.220785 -0.000000 3.712350 3 1 0 0.530051 0.000000 3.106662 4 1 0 -0.983422 0.000000 3.121791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.910000 0.000000 3 H 5.342592 0.964683 0.000000 4 H 5.388780 0.964559 1.513549 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9484922 1.2432150 1.2396959 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6575653572 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6569268998 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002546 -0.000000 -0.000756 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770775036 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028188 0.000000000 0.001368762 2 8 -0.000026742 0.000000000 -0.001352872 3 1 0.000057008 -0.000000000 -0.000015003 4 1 -0.000002078 -0.000000000 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368762 RMS 0.000555935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058903 RMS 0.000456718 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= -6.80D-06 DEPred=-6.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 5.0454D-01 4.5936D-02 Trust test= 1.00D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09771 R2 -0.04026 0.06804 R3 0.15752 -0.06788 0.61639 R4 -0.03685 0.02012 0.01815 0.56121 A1 0.00252 -0.00374 0.03404 -0.00260 0.16085 A2 -0.13763 0.12305 -0.23928 0.02354 -0.00917 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33365 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02451 0.15882 0.56103 0.75738 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25792155D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00025979 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.16828 -0.00106 0.00000 0.00000 0.00000 11.16828 R2 10.09604 -0.00031 0.00000 0.00046 0.00046 10.09650 R3 1.82299 -0.00015 -0.00000 -0.00000 -0.00000 1.82298 R4 1.82275 0.00000 -0.00000 0.00000 0.00000 1.82275 A1 1.80388 0.00000 0.00000 -0.00000 -0.00000 1.80388 A2 2.12837 -0.00047 -0.00000 -0.00032 -0.00032 2.12805 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 0.000432 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.232520D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.91 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3426 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9646 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3545 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9468 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968373 RMS(Int)= 0.00479784 Iteration 2 RMS(Cart)= 0.00002251 RMS(Int)= 0.00479779 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479779 Iteration 1 RMS(Cart)= 0.00222965 RMS(Int)= 0.00110581 Iteration 2 RMS(Cart)= 0.00051385 RMS(Int)= 0.00119992 Iteration 3 RMS(Cart)= 0.00011848 RMS(Int)= 0.00124554 Iteration 4 RMS(Cart)= 0.00002732 RMS(Int)= 0.00125712 Iteration 5 RMS(Cart)= 0.00000630 RMS(Int)= 0.00125985 Iteration 6 RMS(Cart)= 0.00000145 RMS(Int)= 0.00126048 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113216 0.000000 -2.206828 2 8 0 -0.218524 0.000000 3.716236 3 1 0 0.528454 -0.000000 3.101517 4 1 0 -0.986896 -0.000000 3.133156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.924000 0.000000 3 H 5.346986 0.967396 0.000000 4 H 5.410984 0.964562 1.515680 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9147778 1.2373137 1.2338196 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6077437345 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6071062545 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004242 0.000000 -0.009374 Rot= 1.000000 0.000000 0.000067 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770731941 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027952 -0.000000000 0.001358914 2 8 0.002022923 -0.000000000 -0.002936531 3 1 -0.002049226 0.000000000 0.001625184 4 1 0.000054254 0.000000000 -0.000047567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936531 RMS 0.001335684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559192 RMS 0.001113783 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 0.09771 R2 -0.04026 0.06804 R3 0.15752 -0.06788 0.61639 R4 -0.03685 0.02012 0.01815 0.56121 A1 0.00252 -0.00374 0.03404 -0.00260 0.16085 A2 -0.13763 0.12305 -0.23928 0.02354 -0.00917 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.33365 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02464 0.15883 0.56104 0.75841 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.37275298D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00652509 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.19474 -0.00145 0.00000 0.00000 0.00000 11.19474 R2 10.10434 0.00009 0.00000 0.01338 0.01338 10.11772 R3 1.82811 -0.00256 0.00000 -0.00515 -0.00515 1.82297 R4 1.82276 -0.00001 0.00000 -0.00004 -0.00004 1.82272 A1 1.80388 -0.00013 0.00000 0.00019 0.00019 1.80407 A2 2.13908 0.00009 0.00000 -0.00713 -0.00713 2.13195 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.012063 0.001800 NO RMS Displacement 0.006525 0.001200 NO Predicted change in Energy=-6.863151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115045 0.000000 -2.207273 2 8 0 -0.219898 0.000000 3.715799 3 1 0 0.529137 -0.000000 3.107900 4 1 0 -0.984376 -0.000000 3.127655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.924000 0.000000 3 H 5.354068 0.964673 0.000000 4 H 5.405293 0.964541 1.513642 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.9305827 1.2372821 1.2337963 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.6201848161 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.6195473848 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002709 0.000000 -0.000749 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770738828 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028353 -0.000000000 0.001357810 2 8 -0.000035088 -0.000000000 -0.001338267 3 1 0.000065796 0.000000000 -0.000018649 4 1 -0.000002355 0.000000000 -0.000000895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357810 RMS 0.000550857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050064 RMS 0.000453226 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= -6.89D-06 DEPred=-6.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.8037D-02 Trust test= 1.00D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09957 R2 -0.04158 0.06881 R3 0.16481 -0.07172 0.63470 R4 -0.03674 0.02004 0.01864 0.56121 A1 0.00287 -0.00391 0.03477 -0.00257 0.16088 A2 -0.14070 0.12537 -0.25239 0.02337 -0.00982 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33854 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02375 0.15882 0.56103 0.78382 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.56743976D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00029084 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 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 11.19474 -0.00105 0.00000 0.00000 0.00000 11.19474 R2 10.11772 -0.00030 0.00001 0.00051 0.00051 10.11824 R3 1.82297 -0.00014 -0.00000 -0.00000 -0.00000 1.82296 R4 1.82272 0.00000 -0.00000 0.00000 0.00000 1.82272 A1 1.80407 0.00000 0.00000 -0.00000 -0.00000 1.80407 A2 2.13195 -0.00047 -0.00000 -0.00036 -0.00036 2.13158 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-7.659884D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.924 -DE/DX = -0.0011 ! ! R2 R(1,3) 5.3541 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3655 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1516 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968104 RMS(Int)= 0.00480144 Iteration 2 RMS(Cart)= 0.00002252 RMS(Int)= 0.00480139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480139 Iteration 1 RMS(Cart)= 0.00223232 RMS(Int)= 0.00110829 Iteration 2 RMS(Cart)= 0.00051524 RMS(Int)= 0.00120270 Iteration 3 RMS(Cart)= 0.00011898 RMS(Int)= 0.00124854 Iteration 4 RMS(Cart)= 0.00002748 RMS(Int)= 0.00126020 Iteration 5 RMS(Cart)= 0.00000635 RMS(Int)= 0.00126295 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126358 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112249 0.000000 -2.217384 2 8 0 -0.217651 0.000000 3.719680 3 1 0 0.527535 -0.000000 3.102784 4 1 0 -0.987817 -0.000000 3.139002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.938000 0.000000 3 H 5.358498 0.967400 0.000000 4 H 5.427475 0.964543 1.515784 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9076651 1.2314223 1.2279613 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.5704752093 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5698387368 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004218 -0.000000 -0.009382 Rot= 1.000000 -0.000000 0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770695950 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028120 -0.000000000 0.001347998 2 8 0.002021417 -0.000000000 -0.002935940 3 1 -0.002046894 0.000000000 0.001636374 4 1 0.000053596 0.000000000 -0.000048432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935940 RMS 0.001335305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560459 RMS 0.001113448 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 0.09957 R2 -0.04158 0.06881 R3 0.16481 -0.07172 0.63470 R4 -0.03674 0.02004 0.01864 0.56121 A1 0.00287 -0.00391 0.03477 -0.00257 0.16088 A2 -0.14070 0.12537 -0.25239 0.02337 -0.00982 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.33854 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02387 0.15883 0.56104 0.78489 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38860303D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687858 RMS(Int)= 0.00002708 Iteration 2 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.22119 -0.00144 0.00000 0.00000 -0.00000 11.22119 R2 10.12609 0.00010 0.00000 0.01402 0.01402 10.14011 R3 1.82812 -0.00256 0.00000 -0.00518 -0.00517 1.82295 R4 1.82272 -0.00001 0.00000 -0.00004 -0.00004 1.82269 A1 1.80407 -0.00013 0.00000 0.00019 0.00019 1.80426 A2 2.14260 0.00009 0.00000 -0.00758 -0.00758 2.13503 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002278 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.012662 0.001800 NO RMS Displacement 0.006878 0.001200 NO Predicted change in Energy=-6.941961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114179 -0.000000 -2.217825 2 8 0 -0.219154 -0.000000 3.719247 3 1 0 0.528350 0.000000 3.109484 4 1 0 -0.985199 0.000000 3.133175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.938000 0.000000 3 H 5.365917 0.964662 0.000000 4 H 5.421427 0.964524 1.513735 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.9102961 1.2313917 1.2279388 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.5829855420 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5823491184 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.002883 -0.000000 -0.000742 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770702917 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028471 0.000000000 0.001346866 2 8 -0.000043274 0.000000000 -0.001323407 3 1 0.000074371 -0.000000000 -0.000022579 4 1 -0.000002627 -0.000000000 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346866 RMS 0.000545755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041113 RMS 0.000449698 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= -6.97D-06 DEPred=-6.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 5.0454D-01 5.0267D-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 0.10158 R2 -0.04301 0.06964 R3 0.17276 -0.07598 0.65569 R4 -0.03663 0.01995 0.01918 0.56122 A1 0.00325 -0.00409 0.03562 -0.00255 0.16091 A2 -0.14400 0.12789 -0.26667 0.02319 -0.01054 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.34382 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02293 0.15883 0.56103 0.81346 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86624618D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00031842 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 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 11.22119 -0.00104 -0.00000 0.00000 0.00000 11.22119 R2 10.14011 -0.00030 0.00001 0.00055 0.00056 10.14067 R3 1.82295 -0.00013 -0.00000 -0.00000 -0.00000 1.82294 R4 1.82269 0.00000 -0.00000 0.00000 0.00000 1.82269 A1 1.80426 0.00000 0.00000 -0.00000 -0.00000 1.80426 A2 2.13503 -0.00047 -0.00001 -0.00039 -0.00040 2.13463 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 0.000034 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-9.009741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.938 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3659 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3765 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.328 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967892 RMS(Int)= 0.00480450 Iteration 2 RMS(Cart)= 0.00002253 RMS(Int)= 0.00480445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480445 Iteration 1 RMS(Cart)= 0.00223461 RMS(Int)= 0.00111039 Iteration 2 RMS(Cart)= 0.00051642 RMS(Int)= 0.00120506 Iteration 3 RMS(Cart)= 0.00011940 RMS(Int)= 0.00125108 Iteration 4 RMS(Cart)= 0.00002761 RMS(Int)= 0.00126281 Iteration 5 RMS(Cart)= 0.00000638 RMS(Int)= 0.00126557 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126622 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111395 -0.000000 -2.227940 2 8 0 -0.216919 0.000000 3.723125 3 1 0 0.526744 0.000000 3.104392 4 1 0 -0.988612 -0.000000 3.144505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.952000 0.000000 3 H 5.370380 0.967401 0.000000 4 H 5.443590 0.964526 1.515887 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8965676 1.2255731 1.2221448 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.5333969858 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5327615029 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004196 0.000000 -0.009389 Rot= 1.000000 0.000000 0.000066 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770660275 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028245 -0.000000000 0.001337080 2 8 0.002018995 -0.000000000 -0.002932948 3 1 -0.002043749 0.000000000 0.001645018 4 1 0.000052999 0.000000000 -0.000049150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932948 RMS 0.001334020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559972 RMS 0.001112394 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 0.10158 R2 -0.04301 0.06964 R3 0.17276 -0.07598 0.65569 R4 -0.03663 0.01995 0.01918 0.56122 A1 0.00325 -0.00409 0.03562 -0.00255 0.16091 A2 -0.14400 0.12789 -0.26667 0.02319 -0.01054 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.34382 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02304 0.15883 0.56104 0.81458 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40219094D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00724895 RMS(Int)= 0.00003021 Iteration 2 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.24765 -0.00144 0.00000 0.00000 -0.00000 11.24765 R2 10.14855 0.00010 0.00000 0.01468 0.01468 10.16323 R3 1.82812 -0.00256 0.00000 -0.00520 -0.00520 1.82292 R4 1.82269 -0.00001 0.00000 -0.00003 -0.00003 1.82266 A1 1.80426 -0.00013 0.00000 0.00019 0.00019 1.80445 A2 2.14564 0.00010 0.00000 -0.00805 -0.00805 2.13760 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.013287 0.001800 NO RMS Displacement 0.007248 0.001200 NO Predicted change in Energy=-7.009398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113429 -0.000000 -2.228375 2 8 0 -0.218557 -0.000000 3.722696 3 1 0 0.527696 0.000000 3.111423 4 1 0 -0.985892 0.000000 3.138338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.952000 0.000000 3 H 5.378149 0.964650 0.000000 4 H 5.437168 0.964508 1.513827 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.8859578 1.2255436 1.2221232 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.5459661135 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5453306797 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003065 -0.000000 -0.000733 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770667311 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028541 0.000000000 0.001335927 2 8 -0.000051185 0.000000000 -0.001308412 3 1 0.000082573 -0.000000000 -0.000026701 4 1 -0.000002847 -0.000000000 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335927 RMS 0.000540649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001032060 RMS 0.000446131 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= -7.04D-06 DEPred=-7.01D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2599D-02 Trust test= 1.00D+00 RLast= 1.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10372 R2 -0.04454 0.07053 R3 0.18131 -0.08064 0.67932 R4 -0.03651 0.01985 0.01974 0.56122 A1 0.00367 -0.00430 0.03661 -0.00252 0.16095 A2 -0.14751 0.13057 -0.28197 0.02301 -0.01130 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.34942 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02208 0.15883 0.56103 0.84615 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.13809905D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00096. Iteration 1 RMS(Cart)= 0.00034204 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 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 11.24765 -0.00103 -0.00000 0.00000 0.00000 11.24765 R2 10.16323 -0.00030 0.00001 0.00059 0.00060 10.16383 R3 1.82292 -0.00012 -0.00000 -0.00000 -0.00001 1.82292 R4 1.82266 0.00000 -0.00000 0.00000 0.00000 1.82266 A1 1.80445 0.00000 0.00000 -0.00000 -0.00000 1.80445 A2 2.13760 -0.00047 -0.00001 -0.00042 -0.00043 2.13717 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 0.000037 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.020175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.952 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3781 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3875 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4752 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967744 RMS(Int)= 0.00480700 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00480695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480695 Iteration 1 RMS(Cart)= 0.00223653 RMS(Int)= 0.00111209 Iteration 2 RMS(Cart)= 0.00051740 RMS(Int)= 0.00120698 Iteration 3 RMS(Cart)= 0.00011975 RMS(Int)= 0.00125315 Iteration 4 RMS(Cart)= 0.00002772 RMS(Int)= 0.00126493 Iteration 5 RMS(Cart)= 0.00000642 RMS(Int)= 0.00126771 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126836 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110658 -0.000000 -2.238494 2 8 0 -0.216332 0.000000 3.726570 3 1 0 0.526088 0.000000 3.106352 4 1 0 -0.989280 -0.000000 3.149654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.966000 0.000000 3 H 5.382641 0.967398 0.000000 4 H 5.459314 0.964511 1.515987 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8798051 1.2197659 1.2163698 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.4965080630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4958735521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004177 0.000000 -0.009395 Rot= 1.000000 0.000000 0.000066 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770624922 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028326 -0.000000000 0.001326160 2 8 0.002015842 -0.000000000 -0.002927559 3 1 -0.002039960 0.000000000 0.001651146 4 1 0.000052443 0.000000000 -0.000049747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927559 RMS 0.001331874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557877 RMS 0.001110667 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 0.10372 R2 -0.04454 0.07053 R3 0.18131 -0.08064 0.67932 R4 -0.03651 0.01985 0.01974 0.56122 A1 0.00367 -0.00430 0.03661 -0.00252 0.16095 A2 -0.14751 0.13057 -0.28197 0.02301 -0.01130 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.34942 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02218 0.15883 0.56104 0.84732 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41338788D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00763131 RMS(Int)= 0.00003364 Iteration 2 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.27411 -0.00143 0.00000 0.00000 -0.00000 11.27411 R2 10.17172 0.00011 0.00000 0.01536 0.01536 10.18708 R3 1.82812 -0.00256 0.00000 -0.00522 -0.00522 1.82290 R4 1.82266 -0.00001 0.00000 -0.00003 -0.00003 1.82263 A1 1.80445 -0.00013 0.00000 0.00019 0.00019 1.80464 A2 2.14818 0.00010 0.00000 -0.00854 -0.00853 2.13964 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.013929 0.001800 NO RMS Displacement 0.007630 0.001200 NO Predicted change in Energy=-7.064820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112799 -0.000000 -2.238924 2 8 0 -0.218111 -0.000000 3.726146 3 1 0 0.527181 0.000000 3.113723 4 1 0 -0.986453 0.000000 3.143137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.966000 0.000000 3 H 5.390770 0.964636 0.000000 4 H 5.452509 0.964495 1.513920 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.8562115 1.2197375 1.2163491 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.5091249863 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.5084905246 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003252 -0.000000 -0.000725 Rot= 1.000000 -0.000000 -0.000062 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770632014 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028562 0.000000000 0.001324991 2 8 -0.000058604 0.000000000 -0.001293392 3 1 0.000090224 -0.000000000 -0.000030870 4 1 -0.000003058 -0.000000000 -0.000000728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324991 RMS 0.000535554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022936 RMS 0.000442528 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= -7.09D-06 DEPred=-7.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.5001D-02 Trust test= 1.00D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.10597 R2 -0.04615 0.07148 R3 0.19037 -0.08567 0.70547 R4 -0.03639 0.01975 0.02033 0.56123 A1 0.00411 -0.00452 0.03773 -0.00249 0.16099 A2 -0.15119 0.13339 -0.29814 0.02282 -0.01211 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35529 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02120 0.15883 0.56103 0.88166 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.37069936D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00117. Iteration 1 RMS(Cart)= 0.00036161 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 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 11.27411 -0.00102 -0.00000 0.00000 0.00000 11.27411 R2 10.18708 -0.00030 0.00002 0.00062 0.00064 10.18772 R3 1.82290 -0.00011 -0.00001 -0.00000 -0.00001 1.82289 R4 1.82263 0.00000 -0.00000 0.00000 0.00000 1.82263 A1 1.80464 0.00000 0.00000 -0.00000 -0.00000 1.80464 A2 2.13964 -0.00047 -0.00001 -0.00044 -0.00045 2.13919 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 0.000041 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.117675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.966 -DE/DX = -0.001 ! ! R2 R(1,3) 5.3908 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.3985 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5926 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967661 RMS(Int)= 0.00480892 Iteration 2 RMS(Cart)= 0.00002255 RMS(Int)= 0.00480887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480887 Iteration 1 RMS(Cart)= 0.00223805 RMS(Int)= 0.00111339 Iteration 2 RMS(Cart)= 0.00051816 RMS(Int)= 0.00120844 Iteration 3 RMS(Cart)= 0.00012002 RMS(Int)= 0.00125474 Iteration 4 RMS(Cart)= 0.00002780 RMS(Int)= 0.00126655 Iteration 5 RMS(Cart)= 0.00000644 RMS(Int)= 0.00126935 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00127000 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110038 -0.000000 -2.249045 2 8 0 -0.215893 -0.000000 3.730018 3 1 0 0.525572 0.000000 3.108668 4 1 0 -0.989823 0.000000 3.154442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.980000 0.000000 3 H 5.395284 0.967391 0.000000 4 H 5.474641 0.964497 1.516086 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8559807 1.2140004 1.2106361 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.4598069780 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4591734222 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004160 0.000000 -0.009400 Rot= 1.000000 0.000000 0.000065 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770589895 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028363 0.000000000 0.001315245 2 8 0.002012100 0.000000000 -0.002919836 3 1 -0.002035688 -0.000000000 0.001654817 4 1 0.000051950 -0.000000000 -0.000050226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002919836 RMS 0.001328920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554329 RMS 0.001108319 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 0.10597 R2 -0.04615 0.07148 R3 0.19037 -0.08567 0.70547 R4 -0.03639 0.01975 0.02033 0.56123 A1 0.00411 -0.00452 0.03773 -0.00249 0.16099 A2 -0.15119 0.13339 -0.29814 0.02282 -0.01211 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.35529 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02131 0.15883 0.56104 0.88288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42209737D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802082 RMS(Int)= 0.00003733 Iteration 2 RMS(Cart)= 0.00003608 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000109 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 11.30056 -0.00143 0.00000 0.00000 0.00000 11.30056 R2 10.19561 0.00011 0.00000 0.01605 0.01605 10.21166 R3 1.82810 -0.00255 0.00000 -0.00524 -0.00523 1.82287 R4 1.82263 -0.00001 0.00000 -0.00003 -0.00003 1.82261 A1 1.80464 -0.00013 0.00000 0.00019 0.00019 1.80484 A2 2.15020 0.00010 0.00000 -0.00903 -0.00903 2.14117 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002272 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.014581 0.001800 NO RMS Displacement 0.008018 0.001200 NO Predicted change in Energy=-7.107039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112288 0.000000 -2.249470 2 8 0 -0.217815 0.000000 3.729598 3 1 0 0.526807 -0.000000 3.116384 4 1 0 -0.986885 -0.000000 3.147570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.980000 0.000000 3 H 5.403779 0.964621 0.000000 4 H 5.467446 0.964482 1.514013 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 437.8199967 1.2139728 1.2106161 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.4724593444 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4718258376 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003443 0.000000 -0.000716 Rot= 1.000000 0.000000 -0.000062 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770597030 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028536 -0.000000000 0.001314060 2 8 -0.000065343 -0.000000000 -0.001278518 3 1 0.000097122 0.000000000 -0.000034919 4 1 -0.000003242 0.000000000 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314060 RMS 0.000530496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013779 RMS 0.000438894 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= -7.14D-06 DEPred=-7.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7446D-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 0.10831 R2 -0.04783 0.07247 R3 0.19987 -0.09103 0.73399 R4 -0.03626 0.01964 0.02095 0.56124 A1 0.00458 -0.00476 0.03897 -0.00246 0.16104 A2 -0.15501 0.13632 -0.31503 0.02263 -0.01296 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36134 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.02033 0.15883 0.56103 0.91973 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.54883914D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.00037643 RMS(Int)= 0.00000009 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 11.30056 -0.00101 0.00000 0.00000 0.00000 11.30056 R2 10.21166 -0.00030 0.00002 0.00064 0.00066 10.21233 R3 1.82287 -0.00010 -0.00001 -0.00000 -0.00001 1.82286 R4 1.82261 0.00000 -0.00000 0.00000 0.00000 1.82261 A1 1.80484 0.00000 0.00000 -0.00000 0.00000 1.80484 A2 2.14117 -0.00047 -0.00001 -0.00046 -0.00047 2.14070 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.243475D-08 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) 5.4038 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4094 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6801 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967625 RMS(Int)= 0.00481017 Iteration 2 RMS(Cart)= 0.00002256 RMS(Int)= 0.00481011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481011 Iteration 1 RMS(Cart)= 0.00223928 RMS(Int)= 0.00111434 Iteration 2 RMS(Cart)= 0.00051872 RMS(Int)= 0.00120950 Iteration 3 RMS(Cart)= 0.00012022 RMS(Int)= 0.00125588 Iteration 4 RMS(Cart)= 0.00002787 RMS(Int)= 0.00126772 Iteration 5 RMS(Cart)= 0.00000646 RMS(Int)= 0.00127053 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00127118 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109536 0.000000 -2.259593 2 8 0 -0.215602 0.000000 3.733468 3 1 0 0.525198 -0.000000 3.111340 4 1 0 -0.990241 -0.000000 3.158867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.994000 0.000000 3 H 5.408310 0.967382 0.000000 4 H 5.489568 0.964485 1.516183 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.8240592 1.2082762 1.2049433 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.4232916214 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4226590038 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004146 -0.000000 -0.009403 Rot= 1.000000 -0.000000 0.000065 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770555196 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028356 -0.000000000 0.001304338 2 8 0.002008004 -0.000000000 -0.002909929 3 1 -0.002031162 0.000000000 0.001656194 4 1 0.000051514 0.000000000 -0.000050604 ------------------------------------------------------------------- Cartesian Forces: Max 0.002909929 RMS 0.001325257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002549583 RMS 0.001105441 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 0.10831 R2 -0.04783 0.07247 R3 0.19987 -0.09103 0.73399 R4 -0.03626 0.01964 0.02095 0.56124 A1 0.00458 -0.00476 0.03897 -0.00246 0.16104 A2 -0.15501 0.13632 -0.31503 0.02263 -0.01296 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36134 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.02042 0.15883 0.56104 0.92099 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42835946D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00841308 RMS(Int)= 0.00004125 Iteration 2 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000068 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 11.32702 -0.00142 0.00000 0.00000 0.00000 11.32702 R2 10.22022 0.00011 0.00000 0.01674 0.01675 10.23697 R3 1.82809 -0.00255 0.00000 -0.00525 -0.00525 1.82284 R4 1.82261 -0.00001 0.00000 -0.00002 -0.00002 1.82259 A1 1.80484 -0.00013 0.00000 0.00019 0.00019 1.80503 A2 2.15171 0.00010 0.00000 -0.00953 -0.00953 2.14218 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.015235 0.001800 NO RMS Displacement 0.008410 0.001200 NO Predicted change in Energy=-7.137503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111895 -0.000000 -2.260013 2 8 0 -0.217670 -0.000000 3.733053 3 1 0 0.526573 0.000000 3.119403 4 1 0 -0.987190 0.000000 3.151639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 5.994000 0.000000 3 H 5.417172 0.964606 0.000000 4 H 5.481981 0.964471 1.514107 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.7766739 1.2082496 1.2049240 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.4359689464 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.4353363776 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003635 -0.000000 -0.000708 Rot= 1.000000 -0.000000 -0.000061 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770562363 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028463 0.000000000 0.001303139 2 8 -0.000071333 0.000000000 -0.001263873 3 1 0.000103189 -0.000000000 -0.000038770 4 1 -0.000003393 -0.000000000 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303139 RMS 0.000525484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004613 RMS 0.000435229 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= -7.17D-06 DEPred=-7.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 5.9907D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11070 R2 -0.04955 0.07350 R3 0.20973 -0.09667 0.76465 R4 -0.03613 0.01953 0.02159 0.56124 A1 0.00507 -0.00502 0.04033 -0.00242 0.16110 A2 -0.15892 0.13934 -0.33245 0.02243 -0.01385 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36754 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01946 0.15883 0.56103 0.96001 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.67575712D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00154. Iteration 1 RMS(Cart)= 0.00038755 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 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 11.32702 -0.00100 0.00000 0.00000 0.00000 11.32702 R2 10.23697 -0.00030 0.00003 0.00066 0.00068 10.23765 R3 1.82284 -0.00009 -0.00001 -0.00000 -0.00001 1.82283 R4 1.82259 0.00000 -0.00000 0.00000 0.00000 1.82259 A1 1.80503 0.00000 0.00000 0.00000 0.00000 1.80503 A2 2.14218 -0.00047 -0.00001 -0.00047 -0.00048 2.14170 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.299287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.994 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4172 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4204 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.738 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967671 RMS(Int)= 0.00481090 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00481084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481084 Iteration 1 RMS(Cart)= 0.00224005 RMS(Int)= 0.00111484 Iteration 2 RMS(Cart)= 0.00051906 RMS(Int)= 0.00121006 Iteration 3 RMS(Cart)= 0.00012033 RMS(Int)= 0.00125649 Iteration 4 RMS(Cart)= 0.00002790 RMS(Int)= 0.00126835 Iteration 5 RMS(Cart)= 0.00000647 RMS(Int)= 0.00127115 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00127181 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109152 -0.000000 -2.270138 2 8 0 -0.215459 -0.000000 3.736922 3 1 0 0.524965 0.000000 3.114367 4 1 0 -0.990536 0.000000 3.162931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.008000 0.000000 3 H 5.421715 0.967369 0.000000 4 H 5.504096 0.964474 1.516279 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7834155 1.2025930 1.1992910 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3869606624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3863289667 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004134 -0.000000 -0.009406 Rot= 1.000000 -0.000000 0.000064 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770520827 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028305 0.000000000 0.001293450 2 8 0.002003599 0.000000000 -0.002897906 3 1 -0.002026456 -0.000000000 0.001655335 4 1 0.000051163 -0.000000000 -0.000050879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002897906 RMS 0.001320920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002543722 RMS 0.001102066 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 0.11070 R2 -0.04955 0.07350 R3 0.20973 -0.09667 0.76465 R4 -0.03613 0.01953 0.02159 0.56124 A1 0.00507 -0.00502 0.04033 -0.00242 0.16110 A2 -0.15892 0.13934 -0.33245 0.02243 -0.01385 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36754 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01956 0.15883 0.56104 0.96132 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43202794D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00880300 RMS(Int)= 0.00004535 Iteration 2 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.35347 -0.00141 0.00000 0.00000 -0.00000 11.35347 R2 10.24556 0.00012 0.00000 0.01743 0.01744 10.26299 R3 1.82806 -0.00254 0.00000 -0.00525 -0.00525 1.82281 R4 1.82259 -0.00001 0.00000 -0.00002 -0.00002 1.82257 A1 1.80503 -0.00013 0.00000 0.00019 0.00019 1.80522 A2 2.15270 0.00011 0.00000 -0.01003 -0.01002 2.14268 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.015885 0.001800 NO RMS Displacement 0.008799 0.001200 NO Predicted change in Energy=-7.154948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111619 0.000000 -2.270552 2 8 0 -0.217671 0.000000 3.736511 3 1 0 0.526479 -0.000000 3.122773 4 1 0 -0.987371 -0.000000 3.155350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.008000 0.000000 3 H 5.430942 0.964590 0.000000 4 H 5.496122 0.964462 1.514201 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.7259345 1.2025672 1.1992725 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3996511720 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3990195246 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003825 0.000000 -0.000700 Rot= 1.000000 0.000000 -0.000061 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770528012 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028342 -0.000000000 0.001292234 2 8 -0.000076375 -0.000000000 -0.001249602 3 1 0.000108256 0.000000000 -0.000042261 4 1 -0.000003539 0.000000000 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001292234 RMS 0.000520539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995481 RMS 0.000431538 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= -7.19D-06 DEPred=-7.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 5.0454D-01 6.2352D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11314 R2 -0.05131 0.07455 R3 0.21984 -0.10254 0.79719 R4 -0.03600 0.01942 0.02225 0.56125 A1 0.00557 -0.00529 0.04180 -0.00239 0.16116 A2 -0.16288 0.14240 -0.35024 0.02223 -0.01475 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37380 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01862 0.15882 0.56102 1.00213 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.74401369D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00173. Iteration 1 RMS(Cart)= 0.00039451 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 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 11.35347 -0.00100 -0.00000 0.00000 0.00000 11.35347 R2 10.26299 -0.00029 0.00003 0.00067 0.00070 10.26369 R3 1.82281 -0.00009 -0.00001 -0.00000 -0.00001 1.82280 R4 1.82257 0.00000 -0.00000 0.00000 0.00000 1.82257 A1 1.80522 0.00000 0.00000 0.00000 0.00000 1.80522 A2 2.14268 -0.00047 -0.00002 -0.00048 -0.00049 2.14219 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 0.000049 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.325665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.008 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4309 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4313 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7667 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967784 RMS(Int)= 0.00481105 Iteration 2 RMS(Cart)= 0.00002259 RMS(Int)= 0.00481100 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481100 Iteration 1 RMS(Cart)= 0.00224043 RMS(Int)= 0.00111494 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00121017 Iteration 3 RMS(Cart)= 0.00012037 RMS(Int)= 0.00125661 Iteration 4 RMS(Cart)= 0.00002791 RMS(Int)= 0.00126847 Iteration 5 RMS(Cart)= 0.00000647 RMS(Int)= 0.00127128 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00127193 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108883 -0.000000 -2.280678 2 8 0 -0.215461 -0.000000 3.740379 3 1 0 0.524873 0.000000 3.117741 4 1 0 -0.990712 0.000000 3.166639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.022000 0.000000 3 H 5.435492 0.967353 0.000000 4 H 5.518232 0.964464 1.516374 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7337474 1.1969503 1.1936788 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3508115669 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3501807770 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004125 -0.000000 -0.009407 Rot= 1.000000 -0.000000 0.000063 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770486787 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028212 0.000000000 0.001282590 2 8 0.001999100 0.000000000 -0.002883968 3 1 -0.002021779 -0.000000000 0.001652452 4 1 0.000050891 -0.000000000 -0.000051073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883968 RMS 0.001316020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002537007 RMS 0.001098292 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 0.11314 R2 -0.05131 0.07455 R3 0.21984 -0.10254 0.79719 R4 -0.03600 0.01942 0.02225 0.56125 A1 0.00557 -0.00529 0.04180 -0.00239 0.16116 A2 -0.16288 0.14240 -0.35024 0.02223 -0.01475 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37380 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01871 0.15883 0.56103 1.00349 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43321518D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00918645 RMS(Int)= 0.00004958 Iteration 2 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000099 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 11.37993 -0.00140 0.00000 0.00000 -0.00000 11.37993 R2 10.27159 0.00012 0.00000 0.01810 0.01811 10.28970 R3 1.82803 -0.00254 0.00000 -0.00526 -0.00525 1.82278 R4 1.82257 -0.00001 0.00000 -0.00002 -0.00002 1.82255 A1 1.80522 -0.00013 0.00000 0.00019 0.00019 1.80541 A2 2.15319 0.00011 0.00000 -0.01051 -0.01050 2.14269 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.016522 0.001800 NO RMS Displacement 0.009181 0.001200 NO Predicted change in Energy=-7.159950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111454 -0.000000 -2.281088 2 8 0 -0.217816 -0.000000 3.739972 3 1 0 0.526520 0.000000 3.126485 4 1 0 -0.987432 0.000000 3.158713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.022000 0.000000 3 H 5.445076 0.964575 0.000000 4 H 5.509880 0.964454 1.514296 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6677734 1.1969254 1.1936610 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3635037393 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3628729972 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004012 0.000000 -0.000693 Rot= 1.000000 0.000000 -0.000061 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770493978 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028176 0.000000000 0.001281352 2 8 -0.000080387 0.000000000 -0.001235847 3 1 0.000112201 -0.000000000 -0.000045275 4 1 -0.000003638 -0.000000000 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281352 RMS 0.000515678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986421 RMS 0.000427826 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= -7.19D-06 DEPred=-7.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4758D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11559 R2 -0.05308 0.07562 R3 0.23012 -0.10858 0.83130 R4 -0.03587 0.01931 0.02292 0.56125 A1 0.00608 -0.00557 0.04337 -0.00235 0.16123 A2 -0.16686 0.14548 -0.36823 0.02203 -0.01567 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38007 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01781 0.15882 0.56102 1.04568 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.75349175D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00189. Iteration 1 RMS(Cart)= 0.00039742 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 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 11.37993 -0.00099 -0.00000 0.00000 0.00000 11.37993 R2 10.28970 -0.00029 0.00003 0.00067 0.00070 10.29040 R3 1.82278 -0.00008 -0.00001 -0.00000 -0.00001 1.82277 R4 1.82255 0.00000 -0.00000 0.00000 0.00000 1.82255 A1 1.80541 0.00000 0.00000 0.00000 0.00000 1.80541 A2 2.14269 -0.00047 -0.00002 -0.00048 -0.00050 2.14219 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-1.322774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.022 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4451 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9645 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4422 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7671 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00967961 RMS(Int)= 0.00481065 Iteration 2 RMS(Cart)= 0.00002261 RMS(Int)= 0.00481059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481059 Iteration 1 RMS(Cart)= 0.00224045 RMS(Int)= 0.00111465 Iteration 2 RMS(Cart)= 0.00051909 RMS(Int)= 0.00120985 Iteration 3 RMS(Cart)= 0.00012033 RMS(Int)= 0.00125625 Iteration 4 RMS(Cart)= 0.00002790 RMS(Int)= 0.00126811 Iteration 5 RMS(Cart)= 0.00000647 RMS(Int)= 0.00127091 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00127156 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108724 -0.000000 -2.291213 2 8 0 -0.215603 -0.000000 3.743840 3 1 0 0.524918 0.000000 3.121452 4 1 0 -0.990772 0.000000 3.170003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.036000 0.000000 3 H 5.449629 0.967335 0.000000 4 H 5.531988 0.964456 1.516467 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6751400 1.1913480 1.1881065 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3148419402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3142120403 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004118 -0.000000 -0.009408 Rot= 1.000000 -0.000000 0.000063 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770453074 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000028075 0.000000000 0.001271769 2 8 0.001994657 0.000000000 -0.002868310 3 1 -0.002017279 -0.000000000 0.001647739 4 1 0.000050698 -0.000000000 -0.000051197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002868310 RMS 0.001310652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529647 RMS 0.001094200 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 0.11559 R2 -0.05308 0.07562 R3 0.23012 -0.10858 0.83130 R4 -0.03587 0.01931 0.02292 0.56125 A1 0.00608 -0.00557 0.04337 -0.00235 0.16123 A2 -0.16686 0.14548 -0.36823 0.02203 -0.01567 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38007 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01790 0.15882 0.56103 1.04709 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.43200417D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955941 RMS(Int)= 0.00005388 Iteration 2 RMS(Cart)= 0.00005139 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Iteration 1 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.40639 -0.00139 0.00000 0.00000 -0.00000 11.40639 R2 10.29831 0.00012 0.00000 0.01876 0.01877 10.31707 R3 1.82800 -0.00253 0.00000 -0.00525 -0.00525 1.82275 R4 1.82256 -0.00001 0.00000 -0.00002 -0.00002 1.82254 A1 1.80541 -0.00013 0.00000 0.00019 0.00019 1.80560 A2 2.15320 0.00011 0.00000 -0.01099 -0.01097 2.14222 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.017142 0.001800 NO RMS Displacement 0.009553 0.001200 NO Predicted change in Energy=-7.152938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111397 -0.000000 -2.291620 2 8 0 -0.218099 -0.000000 3.743436 3 1 0 0.526691 0.000000 3.130524 4 1 0 -0.987378 -0.000000 3.161743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.036000 0.000000 3 H 5.459561 0.964559 0.000000 4 H 5.523270 0.964447 1.514391 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.6025512 1.1913237 1.1880892 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.3275246116 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.3268947587 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004193 0.000000 -0.000688 Rot= 1.000000 0.000000 -0.000060 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770460257 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027964 0.000000000 0.001270504 2 8 -0.000083258 0.000000000 -0.001222712 3 1 0.000114927 -0.000000000 -0.000047704 4 1 -0.000003705 -0.000000000 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270504 RMS 0.000510916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977470 RMS 0.000424098 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= -7.18D-06 DEPred=-7.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7101D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11802 R2 -0.05485 0.07669 R3 0.24046 -0.11473 0.86662 R4 -0.03573 0.01919 0.02361 0.56126 A1 0.00661 -0.00586 0.04503 -0.00232 0.16131 A2 -0.17081 0.14853 -0.38622 0.02183 -0.01660 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38629 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01704 0.15881 0.56101 1.09022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.70674189D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00204. Iteration 1 RMS(Cart)= 0.00039642 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 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 11.40639 -0.00098 -0.00000 0.00000 0.00000 11.40639 R2 10.31707 -0.00029 0.00004 0.00066 0.00070 10.31778 R3 1.82275 -0.00008 -0.00001 0.00000 -0.00001 1.82274 R4 1.82254 0.00000 -0.00000 0.00000 0.00000 1.82254 A1 1.80560 0.00000 0.00000 0.00000 0.00000 1.80560 A2 2.14222 -0.00046 -0.00002 -0.00047 -0.00050 2.14173 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-1.292112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.036 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4596 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9646 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.453 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7403 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968199 RMS(Int)= 0.00480970 Iteration 2 RMS(Cart)= 0.00002263 RMS(Int)= 0.00480965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480965 Iteration 1 RMS(Cart)= 0.00224011 RMS(Int)= 0.00111398 Iteration 2 RMS(Cart)= 0.00051881 RMS(Int)= 0.00120910 Iteration 3 RMS(Cart)= 0.00012021 RMS(Int)= 0.00125544 Iteration 4 RMS(Cart)= 0.00002786 RMS(Int)= 0.00126728 Iteration 5 RMS(Cart)= 0.00000646 RMS(Int)= 0.00127008 Iteration 6 RMS(Cart)= 0.00000150 RMS(Int)= 0.00127073 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00127088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108672 -0.000000 -2.301745 2 8 0 -0.215881 -0.000000 3.747305 3 1 0 0.525093 0.000000 3.125487 4 1 0 -0.990721 0.000000 3.173036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.050000 0.000000 3 H 5.464111 0.967315 0.000000 4 H 5.545380 0.964449 1.516560 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6080003 1.1857854 1.1825736 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2790492574 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2784202320 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004114 -0.000000 -0.009407 Rot= 1.000000 -0.000000 0.000062 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770419683 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027895 0.000000000 0.001260998 2 8 0.001990405 0.000000000 -0.002851135 3 1 -0.002013093 -0.000000000 0.001641398 4 1 0.000050583 -0.000000000 -0.000051261 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851135 RMS 0.001304910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002521841 RMS 0.001089868 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 0.11802 R2 -0.05485 0.07669 R3 0.24046 -0.11473 0.86662 R4 -0.03573 0.01919 0.02361 0.56126 A1 0.00661 -0.00586 0.04503 -0.00232 0.16131 A2 -0.17081 0.14853 -0.38622 0.02183 -0.01660 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38629 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01713 0.15882 0.56102 1.09167 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42850058D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00991812 RMS(Int)= 0.00005819 Iteration 2 RMS(Cart)= 0.00005535 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.43284 -0.00138 0.00000 0.00000 -0.00000 11.43284 R2 10.32567 0.00012 0.00000 0.01939 0.01940 10.34508 R3 1.82796 -0.00252 0.00000 -0.00525 -0.00524 1.82272 R4 1.82254 -0.00001 0.00000 -0.00001 -0.00001 1.82253 A1 1.80560 -0.00013 0.00000 0.00019 0.00019 1.80578 A2 2.15273 0.00011 0.00000 -0.01144 -0.01143 2.14131 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.017739 0.001800 NO RMS Displacement 0.009911 0.001200 NO Predicted change in Energy=-7.134459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111442 -0.000000 -2.302150 2 8 0 -0.218511 -0.000000 3.746902 3 1 0 0.526985 0.000000 3.134874 4 1 0 -0.987213 0.000000 3.164455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.050000 0.000000 3 H 5.474378 0.964543 0.000000 4 H 5.536312 0.964441 1.514487 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.5308783 1.1857616 1.1825568 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2917116503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2910826709 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004366 -0.000000 -0.000684 Rot= 1.000000 -0.000000 -0.000059 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770426848 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027708 0.000000000 0.001259703 2 8 -0.000084907 0.000000000 -0.001210289 3 1 0.000116349 -0.000000000 -0.000049461 4 1 -0.000003734 -0.000000000 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259703 RMS 0.000506263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968662 RMS 0.000420359 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= -7.17D-06 DEPred=-7.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9357D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12043 R2 -0.05659 0.07774 R3 0.25076 -0.12090 0.90277 R4 -0.03560 0.01908 0.02430 0.56127 A1 0.00713 -0.00615 0.04675 -0.00228 0.16139 A2 -0.17469 0.15154 -0.40406 0.02163 -0.01752 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39240 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01632 0.15881 0.56101 1.13526 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.60844534D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00217. Iteration 1 RMS(Cart)= 0.00039171 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 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 11.43284 -0.00097 -0.00000 0.00000 0.00000 11.43284 R2 10.34508 -0.00029 0.00004 0.00065 0.00069 10.34577 R3 1.82272 -0.00007 -0.00001 0.00000 -0.00001 1.82271 R4 1.82253 0.00000 -0.00000 0.00000 0.00000 1.82253 A1 1.80578 0.00000 0.00000 0.00000 0.00000 1.80579 A2 2.14131 -0.00046 -0.00002 -0.00046 -0.00049 2.14082 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000652 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.236234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.05 -DE/DX = -0.001 ! ! R2 R(1,3) 5.4744 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4638 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6878 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968495 RMS(Int)= 0.00480825 Iteration 2 RMS(Cart)= 0.00002264 RMS(Int)= 0.00480820 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480820 Iteration 1 RMS(Cart)= 0.00223943 RMS(Int)= 0.00111296 Iteration 2 RMS(Cart)= 0.00051834 RMS(Int)= 0.00120795 Iteration 3 RMS(Cart)= 0.00012003 RMS(Int)= 0.00125421 Iteration 4 RMS(Cart)= 0.00002780 RMS(Int)= 0.00126601 Iteration 5 RMS(Cart)= 0.00000644 RMS(Int)= 0.00126880 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00126945 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00126960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108721 -0.000000 -2.312274 2 8 0 -0.216287 -0.000000 3.750772 3 1 0 0.525391 0.000000 3.129829 4 1 0 -0.990565 0.000000 3.175754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.064000 0.000000 3 H 5.478921 0.967294 0.000000 4 H 5.558426 0.964444 1.516651 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5330270 1.1802622 1.1770797 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2434309185 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2428027522 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004112 0.000000 -0.009406 Rot= 1.000000 0.000000 0.000061 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770386609 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027673 0.000000000 0.001250288 2 8 0.001986463 0.000000000 -0.002832653 3 1 -0.002009334 -0.000000000 0.001633635 4 1 0.000050545 -0.000000000 -0.000051270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832653 RMS 0.001298888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513777 RMS 0.001085374 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 0.12043 R2 -0.05659 0.07774 R3 0.25076 -0.12090 0.90277 R4 -0.03560 0.01908 0.02430 0.56127 A1 0.00713 -0.00615 0.04675 -0.00228 0.16139 A2 -0.17469 0.15154 -0.40406 0.02163 -0.01752 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39240 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01640 0.15881 0.56102 1.13676 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.42282757D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01025914 RMS(Int)= 0.00006245 Iteration 2 RMS(Cart)= 0.00005924 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.45930 -0.00137 0.00000 0.00000 -0.00000 11.45930 R2 10.35366 0.00012 0.00000 0.02000 0.02001 10.37367 R3 1.82792 -0.00251 0.00000 -0.00523 -0.00523 1.82269 R4 1.82253 -0.00001 0.00000 -0.00001 -0.00001 1.82252 A1 1.80579 -0.00013 0.00000 0.00018 0.00018 1.80597 A2 2.15182 0.00011 0.00000 -0.01187 -0.01186 2.13997 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.018306 0.001800 NO RMS Displacement 0.010251 0.001200 NO Predicted change in Energy=-7.105145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111582 0.000000 -2.312677 2 8 0 -0.219047 0.000000 3.750371 3 1 0 0.527392 -0.000000 3.139516 4 1 0 -0.986945 -0.000000 3.166871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.064000 0.000000 3 H 5.489508 0.964528 0.000000 4 H 5.549028 0.964437 1.514584 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.4535934 1.1802388 1.1770631 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2560627400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2554346187 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004531 0.000000 -0.000681 Rot= 1.000000 0.000000 -0.000058 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770393745 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027407 -0.000000000 0.001248960 2 8 -0.000085271 -0.000000000 -0.001198654 3 1 0.000116403 0.000000000 -0.000050478 4 1 -0.000003725 0.000000000 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248960 RMS 0.000501731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960026 RMS 0.000416615 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= -7.14D-06 DEPred=-7.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1506D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12277 R2 -0.05829 0.07877 R3 0.26093 -0.12703 0.93934 R4 -0.03547 0.01896 0.02499 0.56127 A1 0.00765 -0.00645 0.04851 -0.00224 0.16147 A2 -0.17848 0.15446 -0.42155 0.02144 -0.01843 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39834 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01564 0.15880 0.56100 1.18032 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.46475206D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00229. Iteration 1 RMS(Cart)= 0.00038352 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 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 11.45930 -0.00096 -0.00000 0.00000 0.00000 11.45930 R2 10.37367 -0.00029 0.00005 0.00063 0.00068 10.37435 R3 1.82269 -0.00007 -0.00001 0.00000 -0.00001 1.82268 R4 1.82252 0.00000 -0.00000 0.00000 0.00000 1.82252 A1 1.80597 0.00000 0.00000 0.00000 0.00000 1.80597 A2 2.13997 -0.00045 -0.00003 -0.00045 -0.00048 2.13949 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.158402D-08 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) 5.4895 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4746 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6111 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00968843 RMS(Int)= 0.00480632 Iteration 2 RMS(Cart)= 0.00002266 RMS(Int)= 0.00480627 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480627 Iteration 1 RMS(Cart)= 0.00223843 RMS(Int)= 0.00111161 Iteration 2 RMS(Cart)= 0.00051769 RMS(Int)= 0.00120644 Iteration 3 RMS(Cart)= 0.00011979 RMS(Int)= 0.00125257 Iteration 4 RMS(Cart)= 0.00002772 RMS(Int)= 0.00126433 Iteration 5 RMS(Cart)= 0.00000641 RMS(Int)= 0.00126711 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126776 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108864 -0.000000 -2.322799 2 8 0 -0.216814 -0.000000 3.754243 3 1 0 0.525804 0.000000 3.134460 4 1 0 -0.990308 0.000000 3.178178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.078000 0.000000 3 H 5.494040 0.967270 0.000000 4 H 5.571148 0.964439 1.516742 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4511551 1.1747779 1.1716243 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2079842578 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2073569356 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004112 -0.000000 -0.009404 Rot= 1.000000 -0.000000 0.000060 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770353846 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027407 0.000000000 0.001239648 2 8 0.001982938 0.000000000 -0.002813082 3 1 -0.002006106 -0.000000000 0.001624660 4 1 0.000050576 -0.000000000 -0.000051226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813082 RMS 0.001292675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505635 RMS 0.001080787 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 0.12277 R2 -0.05829 0.07877 R3 0.26093 -0.12703 0.93934 R4 -0.03547 0.01896 0.02499 0.56127 A1 0.00765 -0.00645 0.04851 -0.00224 0.16147 A2 -0.17848 0.15446 -0.42155 0.02144 -0.01843 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39834 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01572 0.15881 0.56101 1.18187 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41512892D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01057934 RMS(Int)= 0.00006660 Iteration 2 RMS(Cart)= 0.00006302 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.48576 -0.00136 0.00000 0.00000 -0.00000 11.48575 R2 10.38223 0.00012 0.00000 0.02056 0.02057 10.40280 R3 1.82788 -0.00251 0.00000 -0.00522 -0.00521 1.82267 R4 1.82253 -0.00001 0.00000 -0.00001 -0.00001 1.82252 A1 1.80598 -0.00013 0.00000 0.00018 0.00018 1.80616 A2 2.15050 0.00011 0.00000 -0.01227 -0.01226 2.13824 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.018840 0.001800 NO RMS Displacement 0.010570 0.001200 NO Predicted change in Energy=-7.065733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111810 -0.000000 -2.323202 2 8 0 -0.219696 -0.000000 3.753840 3 1 0 0.527903 0.000000 3.144430 4 1 0 -0.986579 0.000000 3.169014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.078000 0.000000 3 H 5.504927 0.964513 0.000000 4 H 5.561443 0.964434 1.514681 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.3717129 1.1747548 1.1716079 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.2205758339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.2199485556 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004685 -0.000000 -0.000681 Rot= 1.000000 -0.000000 -0.000058 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770360942 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027063 0.000000000 0.001238291 2 8 -0.000084310 0.000000000 -0.001187861 3 1 0.000115046 -0.000000000 -0.000050707 4 1 -0.000003673 -0.000000000 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238291 RMS 0.000497329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951587 RMS 0.000412875 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= -7.10D-06 DEPred=-7.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 5.0454D-01 7.3529D-02 Trust test= 1.00D+00 RLast= 2.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12504 R2 -0.05993 0.07975 R3 0.27084 -0.13304 0.97588 R4 -0.03534 0.01885 0.02567 0.56128 A1 0.00816 -0.00674 0.05030 -0.00221 0.16156 A2 -0.18212 0.15727 -0.43854 0.02124 -0.01932 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40406 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01501 0.15880 0.56100 1.22488 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28262812D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00037200 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.48575 -0.00095 -0.00000 0.00000 0.00000 11.48576 R2 10.40280 -0.00028 0.00005 0.00061 0.00066 10.40347 R3 1.82267 -0.00007 -0.00001 0.00000 -0.00001 1.82265 R4 1.82252 0.00000 -0.00000 0.00000 0.00000 1.82252 A1 1.80616 0.00000 0.00000 0.00000 0.00000 1.80616 A2 2.13824 -0.00045 -0.00003 -0.00044 -0.00046 2.13778 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000618 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.062253D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.078 -DE/DX = -0.001 ! ! R2 R(1,3) 5.5049 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.4853 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5122 -DE/DX = -0.0005 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969239 RMS(Int)= 0.00480395 Iteration 2 RMS(Cart)= 0.00002268 RMS(Int)= 0.00480390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480390 Iteration 1 RMS(Cart)= 0.00223713 RMS(Int)= 0.00110996 Iteration 2 RMS(Cart)= 0.00051688 RMS(Int)= 0.00120458 Iteration 3 RMS(Cart)= 0.00011948 RMS(Int)= 0.00125057 Iteration 4 RMS(Cart)= 0.00002762 RMS(Int)= 0.00126228 Iteration 5 RMS(Cart)= 0.00000639 RMS(Int)= 0.00126504 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00126568 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109094 -0.000000 -2.333321 2 8 0 -0.217452 -0.000000 3.757715 3 1 0 0.526322 0.000000 3.139358 4 1 0 -0.989957 0.000000 3.180331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.092000 0.000000 3 H 5.509444 0.967246 0.000000 4 H 5.583573 0.964436 1.516833 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3634970 1.1693321 1.1662070 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1727065491 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1720800562 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004114 0.000000 -0.009400 Rot= 1.000000 0.000000 0.000059 -0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770321387 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000027099 0.000000000 0.001229088 2 8 0.001979929 0.000000000 -0.002792641 3 1 -0.002003502 -0.000000000 0.001614683 4 1 0.000050673 -0.000000000 -0.000051131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792641 RMS 0.001286363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497591 RMS 0.001076182 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 0.12504 R2 -0.05993 0.07975 R3 0.27084 -0.13304 0.97588 R4 -0.03534 0.01885 0.02567 0.56128 A1 0.00816 -0.00674 0.05030 -0.00221 0.16156 A2 -0.18212 0.15727 -0.43854 0.02124 -0.01932 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40406 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01509 0.15880 0.56100 1.22647 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.40557330D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01087594 RMS(Int)= 0.00007057 Iteration 2 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.51221 -0.00135 0.00000 0.00000 -0.00000 11.51221 R2 10.41134 0.00012 0.00000 0.02109 0.02110 10.43244 R3 1.82783 -0.00250 0.00000 -0.00520 -0.00519 1.82264 R4 1.82252 -0.00001 0.00000 -0.00001 -0.00001 1.82251 A1 1.80616 -0.00013 0.00000 0.00018 0.00018 1.80635 A2 2.14879 0.00012 0.00000 -0.01265 -0.01263 2.13616 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.019336 0.001800 NO RMS Displacement 0.010866 0.001200 NO Predicted change in Energy=-7.017084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112117 0.000000 -2.333726 2 8 0 -0.220448 0.000000 3.757311 3 1 0 0.528507 -0.000000 3.149590 4 1 0 -0.986123 -0.000000 3.170907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.092000 0.000000 3 H 5.520611 0.964499 0.000000 4 H 5.573587 0.964431 1.514780 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.2863754 1.1693091 1.1661907 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1852489622 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1846225119 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004827 0.000000 -0.000683 Rot= 1.000000 0.000000 -0.000057 -0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770328434 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026678 -0.000000000 0.001227709 2 8 -0.000081997 -0.000000000 -0.001177951 3 1 0.000112254 0.000000000 -0.000050125 4 1 -0.000003579 0.000000000 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227709 RMS 0.000493069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943360 RMS 0.000409147 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= -7.05D-06 DEPred=-7.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 5.0454D-01 7.5408D-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 0.12720 R2 -0.06148 0.08069 R3 0.28041 -0.13885 1.01195 R4 -0.03521 0.01874 0.02635 0.56128 A1 0.00866 -0.00703 0.05209 -0.00217 0.16164 A2 -0.18559 0.15993 -0.45484 0.02106 -0.02018 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40950 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01444 0.15879 0.56099 1.26840 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.06915625D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00246. Iteration 1 RMS(Cart)= 0.00035718 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 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 11.51221 -0.00094 -0.00000 0.00000 0.00000 11.51221 R2 10.43244 -0.00028 0.00005 0.00058 0.00064 10.43308 R3 1.82264 -0.00007 -0.00001 0.00000 -0.00001 1.82263 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80635 0.00000 0.00000 0.00000 0.00000 1.80635 A2 2.13616 -0.00044 -0.00003 -0.00042 -0.00045 2.13571 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-9.514359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.092 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5206 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.496 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.393 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969676 RMS(Int)= 0.00480119 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00480114 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480114 Iteration 1 RMS(Cart)= 0.00223556 RMS(Int)= 0.00110803 Iteration 2 RMS(Cart)= 0.00051592 RMS(Int)= 0.00120242 Iteration 3 RMS(Cart)= 0.00011912 RMS(Int)= 0.00124823 Iteration 4 RMS(Cart)= 0.00002751 RMS(Int)= 0.00125989 Iteration 5 RMS(Cart)= 0.00000635 RMS(Int)= 0.00126263 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00126327 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109403 -0.000000 -2.343843 2 8 0 -0.218192 -0.000000 3.761188 3 1 0 0.526933 0.000000 3.144500 4 1 0 -0.989520 0.000000 3.182237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.106000 0.000000 3 H 5.525109 0.967221 0.000000 4 H 5.595727 0.964433 1.516923 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2712846 1.1639244 1.1608275 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1375949763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1369692981 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004118 -0.000000 -0.009396 Rot= 1.000000 -0.000000 0.000058 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770289223 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026750 0.000000000 0.001218620 2 8 0.001977539 0.000000000 -0.002771556 3 1 -0.002001621 -0.000000000 0.001603924 4 1 0.000050832 -0.000000000 -0.000050988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771556 RMS 0.001280045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002489828 RMS 0.001071632 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 0.12720 R2 -0.06148 0.08069 R3 0.28041 -0.13885 1.01195 R4 -0.03521 0.01874 0.02635 0.56128 A1 0.00866 -0.00703 0.05209 -0.00217 0.16164 A2 -0.18559 0.15993 -0.45484 0.02106 -0.02018 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.40950 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01451 0.15880 0.56100 1.27004 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.39435084D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01114643 RMS(Int)= 0.00007430 Iteration 2 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Iteration 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.53867 -0.00134 0.00000 0.00000 -0.00000 11.53867 R2 10.44094 0.00012 0.00000 0.02158 0.02159 10.46253 R3 1.82778 -0.00249 0.00000 -0.00518 -0.00517 1.82262 R4 1.82251 -0.00001 0.00000 -0.00001 -0.00001 1.82251 A1 1.80635 -0.00013 0.00000 0.00018 0.00018 1.80653 A2 2.14673 0.00012 0.00000 -0.01299 -0.01297 2.13376 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.019789 0.001800 NO RMS Displacement 0.011135 0.001200 NO Predicted change in Energy=-6.960163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112496 -0.000000 -2.344249 2 8 0 -0.221293 -0.000000 3.760781 3 1 0 0.529193 0.000000 3.154972 4 1 0 -0.985585 0.000000 3.172579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.106000 0.000000 3 H 5.536533 0.964487 0.000000 4 H 5.585488 0.964429 1.514880 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1987795 1.1639013 1.1608111 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1500801467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1494545099 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004956 -0.000000 -0.000687 Rot= 1.000000 -0.000000 -0.000056 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770296212 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026251 0.000000000 0.001217238 2 8 -0.000078306 0.000000000 -0.001168955 3 1 0.000107996 -0.000000000 -0.000048723 4 1 -0.000003439 -0.000000000 0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217238 RMS 0.000488961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935361 RMS 0.000405439 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= -6.99D-06 DEPred=-6.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D-01 7.7128D-02 Trust test= 1.00D+00 RLast= 2.57D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12923 R2 -0.06295 0.08156 R3 0.28951 -0.14438 1.04703 R4 -0.03508 0.01863 0.02702 0.56129 A1 0.00913 -0.00731 0.05385 -0.00213 0.16173 A2 -0.18886 0.16243 -0.47029 0.02087 -0.02100 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41460 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01391 0.15879 0.56098 1.31034 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83058975D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00248. Iteration 1 RMS(Cart)= 0.00033880 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 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 11.53867 -0.00094 -0.00000 0.00000 0.00000 11.53867 R2 10.46253 -0.00028 0.00005 0.00055 0.00061 10.46314 R3 1.82262 -0.00007 -0.00001 0.00000 -0.00001 1.82260 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80653 0.00000 0.00000 0.00000 0.00000 1.80654 A2 2.13376 -0.00044 -0.00003 -0.00039 -0.00042 2.13334 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-8.291362D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.106 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5365 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5067 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2557 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970148 RMS(Int)= 0.00479807 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00479802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479802 Iteration 1 RMS(Cart)= 0.00223375 RMS(Int)= 0.00110587 Iteration 2 RMS(Cart)= 0.00051484 RMS(Int)= 0.00119998 Iteration 3 RMS(Cart)= 0.00011872 RMS(Int)= 0.00124561 Iteration 4 RMS(Cart)= 0.00002738 RMS(Int)= 0.00125720 Iteration 5 RMS(Cart)= 0.00000631 RMS(Int)= 0.00125993 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00126056 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00126070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109782 -0.000000 -2.354363 2 8 0 -0.219023 -0.000000 3.764662 3 1 0 0.527627 0.000000 3.149859 4 1 0 -0.989004 0.000000 3.183924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.120000 0.000000 3 H 5.541007 0.967196 0.000000 4 H 5.607642 0.964432 1.517014 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 436.1758109 1.1585543 1.1554852 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1026465123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1020216345 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004124 -0.000000 -0.009391 Rot= 1.000000 -0.000000 0.000057 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770257345 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000026359 0.000000000 0.001208265 2 8 0.001975905 0.000000000 -0.002750080 3 1 -0.002000597 -0.000000000 0.001592620 4 1 0.000051052 -0.000000000 -0.000050805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750080 RMS 0.001273831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002482567 RMS 0.001067228 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 0.12923 R2 -0.06295 0.08156 R3 0.28951 -0.14438 1.04703 R4 -0.03508 0.01863 0.02702 0.56129 A1 0.00913 -0.00731 0.05385 -0.00213 0.16173 A2 -0.18886 0.16243 -0.47029 0.02087 -0.02100 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41460 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01398 0.15879 0.56099 1.31202 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.38165817D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01138818 RMS(Int)= 0.00007772 Iteration 2 RMS(Cart)= 0.00007311 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.56512 -0.00133 0.00000 0.00000 -0.00000 11.56512 R2 10.47099 0.00012 0.00000 0.02201 0.02203 10.49301 R3 1.82774 -0.00248 0.00000 -0.00515 -0.00514 1.82259 R4 1.82251 -0.00001 0.00000 -0.00001 -0.00001 1.82251 A1 1.80654 -0.00013 0.00000 0.00018 0.00018 1.80672 A2 2.14436 0.00012 0.00000 -0.01329 -0.01327 2.13109 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.020197 0.001800 NO RMS Displacement 0.011376 0.001200 NO Predicted change in Energy=-6.895970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112936 -0.000000 -2.354773 2 8 0 -0.222219 -0.000000 3.764250 3 1 0 0.529947 0.000000 3.160547 4 1 0 -0.984974 0.000000 3.174058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.120000 0.000000 3 H 5.552662 0.964475 0.000000 4 H 5.597180 0.964429 1.514982 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.1101176 1.1585310 1.1554685 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.1150671589 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.1144423209 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005071 0.000000 -0.000692 Rot= 1.000000 0.000000 -0.000055 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770264269 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025786 0.000000000 0.001206910 2 8 -0.000073158 0.000000000 -0.001160937 3 1 0.000102190 -0.000000000 -0.000046470 4 1 -0.000003246 -0.000000000 0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206910 RMS 0.000485029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927611 RMS 0.000401766 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= -6.92D-06 DEPred=-6.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.0454D-01 7.8671D-02 Trust test= 1.00D+00 RLast= 2.62D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13112 R2 -0.06429 0.08235 R3 0.29804 -0.14956 1.08061 R4 -0.03497 0.01852 0.02766 0.56129 A1 0.00958 -0.00757 0.05556 -0.00210 0.16182 A2 -0.19188 0.16472 -0.48468 0.02070 -0.02176 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41933 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01343 0.15878 0.56097 1.35008 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.57255863D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00245. Iteration 1 RMS(Cart)= 0.00031656 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 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 11.56512 -0.00093 -0.00000 0.00000 0.00000 11.56512 R2 10.49301 -0.00028 0.00005 0.00051 0.00057 10.49358 R3 1.82259 -0.00007 -0.00001 0.00000 -0.00001 1.82258 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80672 0.00000 0.00000 0.00000 0.00000 1.80672 A2 2.13109 -0.00043 -0.00003 -0.00036 -0.00040 2.13070 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-6.982481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.12 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.5527 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5174 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1026 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00970649 RMS(Int)= 0.00479466 Iteration 2 RMS(Cart)= 0.00002274 RMS(Int)= 0.00479460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479460 Iteration 1 RMS(Cart)= 0.00223173 RMS(Int)= 0.00110350 Iteration 2 RMS(Cart)= 0.00051364 RMS(Int)= 0.00119732 Iteration 3 RMS(Cart)= 0.00011827 RMS(Int)= 0.00124274 Iteration 4 RMS(Cart)= 0.00002724 RMS(Int)= 0.00125426 Iteration 5 RMS(Cart)= 0.00000627 RMS(Int)= 0.00125696 Iteration 6 RMS(Cart)= 0.00000144 RMS(Int)= 0.00125759 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110222 -0.000000 -2.364883 2 8 0 -0.219932 -0.000000 3.768135 3 1 0 0.528390 0.000000 3.155409 4 1 0 -0.988418 0.000000 3.185421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.134000 0.000000 3 H 5.557108 0.967171 0.000000 4 H 5.619351 0.964431 1.517105 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0783801 1.1532214 1.1501797 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.0678578923 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0672338007 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004132 0.000000 -0.009386 Rot= 1.000000 0.000000 0.000056 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770225744 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025930 0.000000000 0.001198053 2 8 0.001975205 0.000000000 -0.002728500 3 1 -0.002000608 -0.000000000 0.001581035 4 1 0.000051333 -0.000000000 -0.000050588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728500 RMS 0.001267854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476079 RMS 0.001063077 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 0.13112 R2 -0.06429 0.08235 R3 0.29804 -0.14956 1.08061 R4 -0.03497 0.01852 0.02766 0.56129 A1 0.00958 -0.00757 0.05556 -0.00210 0.16182 A2 -0.19188 0.16472 -0.48468 0.02070 -0.02176 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41933 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01350 0.15879 0.56098 1.35180 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.36769471D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01159837 RMS(Int)= 0.00008077 Iteration 2 RMS(Cart)= 0.00007586 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.59158 -0.00132 0.00000 0.00000 0.00000 11.59158 R2 10.50141 0.00012 0.00000 0.02239 0.02241 10.52382 R3 1.82769 -0.00248 0.00000 -0.00512 -0.00511 1.82257 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80672 -0.00013 0.00000 0.00018 0.00018 1.80690 A2 2.14172 0.00012 0.00000 -0.01355 -0.01353 2.12819 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002221 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.020552 0.001800 NO RMS Displacement 0.011585 0.001200 NO Predicted change in Energy=-6.824927D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113428 -0.000000 -2.365299 2 8 0 -0.223212 -0.000000 3.767718 3 1 0 0.530757 0.000000 3.166285 4 1 0 -0.984300 0.000000 3.175378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.134000 0.000000 3 H 5.568967 0.964465 0.000000 4 H 5.608700 0.964428 1.515084 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 437.0215091 1.1531977 1.1501626 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.0802066664 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0795826132 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005169 0.000000 -0.000700 Rot= 1.000000 0.000000 -0.000054 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770232596 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025284 0.000000000 0.001196753 2 8 -0.000066385 0.000000000 -0.001154026 3 1 0.000094666 -0.000000000 -0.000043264 4 1 -0.000002997 -0.000000000 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196753 RMS 0.000481307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920150 RMS 0.000398150 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= -6.85D-06 DEPred=-6.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0019D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13283 R2 -0.06551 0.08306 R3 0.30588 -0.15428 1.11212 R4 -0.03485 0.01842 0.02827 0.56130 A1 0.01000 -0.00781 0.05718 -0.00206 0.16190 A2 -0.19461 0.16678 -0.49784 0.02054 -0.02247 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42360 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01301 0.15878 0.56096 1.38700 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30056860D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00237. Iteration 1 RMS(Cart)= 0.00029021 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 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 11.59158 -0.00092 0.00000 0.00000 0.00000 11.59158 R2 10.52382 -0.00027 0.00005 0.00047 0.00052 10.52434 R3 1.82257 -0.00008 -0.00001 0.00000 -0.00001 1.82256 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80690 0.00000 0.00000 0.00000 0.00000 1.80691 A2 2.12819 -0.00043 -0.00003 -0.00033 -0.00036 2.12783 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-6.084159D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.134 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.569 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.528 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9365 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00971153 RMS(Int)= 0.00479090 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00479085 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479085 Iteration 1 RMS(Cart)= 0.00222962 RMS(Int)= 0.00110101 Iteration 2 RMS(Cart)= 0.00051237 RMS(Int)= 0.00119452 Iteration 3 RMS(Cart)= 0.00011780 RMS(Int)= 0.00123972 Iteration 4 RMS(Cart)= 0.00002708 RMS(Int)= 0.00125116 Iteration 5 RMS(Cart)= 0.00000623 RMS(Int)= 0.00125384 Iteration 6 RMS(Cart)= 0.00000143 RMS(Int)= 0.00125446 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110712 -0.000000 -2.375405 2 8 0 -0.220907 -0.000000 3.771608 3 1 0 0.529208 0.000000 3.161117 4 1 0 -0.987771 0.000000 3.186762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.148000 0.000000 3 H 5.573381 0.967146 0.000000 4 H 5.630890 0.964430 1.517196 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.9802741 1.1479251 1.1449106 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.0332257932 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0326024739 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004142 -0.000000 -0.009379 Rot= 1.000000 -0.000000 0.000055 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770194407 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025466 0.000000000 0.001188015 2 8 0.001975626 0.000000000 -0.002707120 3 1 -0.002001842 -0.000000000 0.001569450 4 1 0.000051681 -0.000000000 -0.000050344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002707120 RMS 0.001262252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470649 RMS 0.001059297 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 0.13283 R2 -0.06551 0.08306 R3 0.30588 -0.15428 1.11212 R4 -0.03485 0.01842 0.02827 0.56130 A1 0.01000 -0.00781 0.05718 -0.00206 0.16190 A2 -0.19461 0.16678 -0.49784 0.02054 -0.02247 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42360 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01308 0.15878 0.56097 1.38876 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.35277650D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01177510 RMS(Int)= 0.00008339 Iteration 2 RMS(Cart)= 0.00007822 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.61804 -0.00131 0.00000 0.00000 0.00000 11.61804 R2 10.53216 0.00012 0.00000 0.02272 0.02274 10.55490 R3 1.82764 -0.00247 0.00000 -0.00509 -0.00508 1.82256 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80691 -0.00013 0.00000 0.00018 0.00018 1.80709 A2 2.13886 0.00012 0.00000 -0.01377 -0.01375 2.12511 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.020854 0.001800 NO RMS Displacement 0.011762 0.001200 NO Predicted change in Energy=-6.749788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113961 -0.000000 -2.375826 2 8 0 -0.224259 0.000000 3.771184 3 1 0 0.531610 -0.000000 3.172153 4 1 0 -0.983572 -0.000000 3.176571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.148000 0.000000 3 H 5.585412 0.964456 0.000000 4 H 5.620083 0.964428 1.515188 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.9340951 1.1479010 1.1448932 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.0454986406 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0448753582 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005252 0.000000 -0.000710 Rot= 1.000000 0.000000 -0.000053 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770201182 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024751 -0.000000000 0.001186782 2 8 -0.000058037 -0.000000000 -0.001148189 3 1 0.000085489 0.000000000 -0.000039148 4 1 -0.000002702 0.000000000 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001186782 RMS 0.000477809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912980 RMS 0.000394612 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= -6.78D-06 DEPred=-6.75D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1159D-02 Trust test= 1.00D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13434 R2 -0.06656 0.08366 R3 0.31288 -0.15847 1.14093 R4 -0.03475 0.01833 0.02885 0.56130 A1 0.01037 -0.00802 0.05867 -0.00203 0.16198 A2 -0.19703 0.16858 -0.50956 0.02038 -0.02310 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42737 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01264 0.15877 0.56096 1.42040 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.03135771D-08 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00232. Iteration 1 RMS(Cart)= 0.00026145 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 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 11.61804 -0.00091 0.00000 0.00000 0.00000 11.61804 R2 10.55490 -0.00027 0.00005 0.00042 0.00047 10.55537 R3 1.82256 -0.00009 -0.00001 0.00000 -0.00001 1.82255 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80709 0.00000 0.00000 0.00000 0.00000 1.80709 A2 2.12511 -0.00042 -0.00003 -0.00029 -0.00033 2.12479 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-4.758866D-09 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) 5.5854 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.9645 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.5386 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7599 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00971689 RMS(Int)= 0.00478704 Iteration 2 RMS(Cart)= 0.00002278 RMS(Int)= 0.00478698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478698 Iteration 1 RMS(Cart)= 0.00222727 RMS(Int)= 0.00109834 Iteration 2 RMS(Cart)= 0.00051100 RMS(Int)= 0.00119153 Iteration 3 RMS(Cart)= 0.00011729 RMS(Int)= 0.00123649 Iteration 4 RMS(Cart)= 0.00002693 RMS(Int)= 0.00124785 Iteration 5 RMS(Cart)= 0.00000618 RMS(Int)= 0.00125051 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00125113 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.00125127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111242 -0.000000 -2.385927 2 8 0 -0.221935 -0.000000 3.775078 3 1 0 0.530069 0.000000 3.166953 4 1 0 -0.987074 0.000000 3.187977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.162000 0.000000 3 H 5.589791 0.967122 0.000000 4 H 5.642295 0.964430 1.517288 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8827804 1.1426652 1.1396776 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9987485318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9981259712 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004154 -0.000000 -0.009372 Rot= 1.000000 -0.000000 0.000054 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770163324 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024969 0.000000000 0.001178167 2 8 0.001977103 0.000000000 -0.002686045 3 1 -0.002004221 -0.000000000 0.001557960 4 1 0.000052087 -0.000000000 -0.000050082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002686045 RMS 0.001257041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466263 RMS 0.001055891 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 0.13434 R2 -0.06656 0.08366 R3 0.31288 -0.15847 1.14093 R4 -0.03475 0.01833 0.02885 0.56130 A1 0.01037 -0.00802 0.05867 -0.00203 0.16198 A2 -0.19703 0.16858 -0.50956 0.02038 -0.02310 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42737 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01270 0.15878 0.56096 1.42221 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.33607648D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01191636 RMS(Int)= 0.00008553 Iteration 2 RMS(Cart)= 0.00008013 RMS(Int)= 0.00001003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001003 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.64449 -0.00129 0.00000 0.00000 0.00000 11.64449 R2 10.56317 0.00012 0.00000 0.02299 0.02300 10.58617 R3 1.82760 -0.00247 0.00000 -0.00506 -0.00505 1.82254 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80710 -0.00013 0.00000 0.00018 0.00018 1.80727 A2 2.13582 0.00013 0.00000 -0.01395 -0.01392 2.12190 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002218 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.021097 0.001800 NO RMS Displacement 0.011902 0.001200 NO Predicted change in Energy=-6.670873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114523 -0.000000 -2.386355 2 8 0 -0.225345 -0.000000 3.774648 3 1 0 0.532490 0.000000 3.178117 4 1 0 -0.982804 0.000000 3.177672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.162000 0.000000 3 H 5.601962 0.964449 0.000000 4 H 5.631369 0.964429 1.515293 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.8488792 1.1426405 1.1396596 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 24.0109416569 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 24.0103191315 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005316 0.000000 -0.000720 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770170019 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024189 0.000000000 0.001177000 2 8 -0.000048276 0.000000000 -0.001143344 3 1 0.000074815 -0.000000000 -0.000034219 4 1 -0.000002350 -0.000000000 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177000 RMS 0.000474540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906089 RMS 0.000391173 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= -6.70D-06 DEPred=-6.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2076D-02 Trust test= 1.00D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13563 R2 -0.06745 0.08414 R3 0.31894 -0.16203 1.16650 R4 -0.03465 0.01825 0.02938 0.56131 A1 0.01070 -0.00821 0.06002 -0.00200 0.16205 A2 -0.19908 0.17009 -0.51965 0.02025 -0.02365 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43058 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01232 0.15877 0.56095 1.44969 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00228. Iteration 1 RMS(Cart)= 0.00023025 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 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 11.64449 -0.00091 0.00000 0.00000 0.00000 11.64449 R2 10.58617 -0.00027 0.00005 0.00036 0.00042 10.58659 R3 1.82254 -0.00009 -0.00001 0.00000 -0.00001 1.82253 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80727 0.00000 0.00000 0.00000 0.00000 1.80728 A2 2.12190 -0.00041 -0.00003 -0.00026 -0.00029 2.12161 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-3.507413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.162 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.602 -DE/DX = -0.0003 ! ! 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) 103.5492 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5758 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972232 RMS(Int)= 0.00478304 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00478298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478298 Iteration 1 RMS(Cart)= 0.00222482 RMS(Int)= 0.00109559 Iteration 2 RMS(Cart)= 0.00050959 RMS(Int)= 0.00118843 Iteration 3 RMS(Cart)= 0.00011677 RMS(Int)= 0.00123315 Iteration 4 RMS(Cart)= 0.00002676 RMS(Int)= 0.00124443 Iteration 5 RMS(Cart)= 0.00000613 RMS(Int)= 0.00124707 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00124768 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00124782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111802 -0.000000 -2.396452 2 8 0 -0.223001 -0.000000 3.778547 3 1 0 0.530957 0.000000 3.172884 4 1 0 -0.986337 0.000000 3.189103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.176000 0.000000 3 H 5.606303 0.967099 0.000000 4 H 5.653603 0.964431 1.517381 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7870556 1.1374413 1.1344802 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9644242323 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9638024168 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004166 0.000000 -0.009365 Rot= 1.000000 0.000000 0.000053 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770132484 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000024445 0.000000000 0.001168512 2 8 0.001979604 0.000000000 -0.002665429 3 1 -0.002007703 -0.000000000 0.001546724 4 1 0.000052544 -0.000000000 -0.000049808 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665429 RMS 0.001252259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462958 RMS 0.001052885 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 0.13563 R2 -0.06745 0.08414 R3 0.31894 -0.16203 1.16650 R4 -0.03465 0.01825 0.02938 0.56131 A1 0.01070 -0.00821 0.06002 -0.00200 0.16205 A2 -0.19908 0.17009 -0.51965 0.02025 -0.02365 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43058 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01238 0.15878 0.56096 1.45153 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31996297D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01202186 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00008159 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.67095 -0.00128 0.00000 0.00000 0.00000 11.67095 R2 10.59438 0.00011 0.00000 0.02319 0.02320 10.61758 R3 1.82755 -0.00246 0.00000 -0.00503 -0.00502 1.82253 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80728 -0.00013 0.00000 0.00018 0.00018 1.80746 A2 2.13265 0.00013 0.00000 -0.01408 -0.01405 2.11860 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.021282 0.001800 NO RMS Displacement 0.012008 0.001200 NO Predicted change in Energy=-6.590036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115105 -0.000000 -2.396888 2 8 0 -0.226457 0.000000 3.778109 3 1 0 0.533385 -0.000000 3.184146 4 1 0 -0.982005 -0.000000 3.178715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.176000 0.000000 3 H 5.618582 0.964444 0.000000 4 H 5.642594 0.964430 1.515399 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.7667697 1.1374159 1.1344616 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9765358668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9759140851 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005363 0.000000 -0.000732 Rot= 1.000000 0.000000 -0.000050 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770139098 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023606 -0.000000000 0.001167408 2 8 -0.000037373 -0.000000000 -0.001139311 3 1 0.000062932 0.000000000 -0.000028657 4 1 -0.000001953 0.000000000 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167408 RMS 0.000471488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899443 RMS 0.000387852 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= -6.61D-06 DEPred=-6.59D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2768D-02 Trust test= 1.00D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13668 R2 -0.06816 0.08450 R3 0.32395 -0.16491 1.18835 R4 -0.03457 0.01818 0.02986 0.56131 A1 0.01097 -0.00836 0.06119 -0.00198 0.16211 A2 -0.20075 0.17129 -0.52797 0.02012 -0.02410 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43320 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01205 0.15877 0.56094 1.47433 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00222. Iteration 1 RMS(Cart)= 0.00019689 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 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 11.67095 -0.00090 0.00000 0.00000 0.00000 11.67095 R2 10.61758 -0.00027 0.00005 0.00031 0.00036 10.61794 R3 1.82253 -0.00010 -0.00001 0.00000 -0.00001 1.82252 R4 1.82251 0.00000 -0.00000 0.00000 0.00000 1.82251 A1 1.80746 0.00000 0.00000 0.00000 0.00000 1.80746 A2 2.11860 -0.00040 -0.00003 -0.00021 -0.00025 2.11835 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-2.386800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.176 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6186 -DE/DX = -0.0003 ! ! 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) 103.5598 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3867 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972777 RMS(Int)= 0.00477895 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00477890 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477890 Iteration 1 RMS(Cart)= 0.00222229 RMS(Int)= 0.00109278 Iteration 2 RMS(Cart)= 0.00050814 RMS(Int)= 0.00118528 Iteration 3 RMS(Cart)= 0.00011624 RMS(Int)= 0.00122975 Iteration 4 RMS(Cart)= 0.00002659 RMS(Int)= 0.00124095 Iteration 5 RMS(Cart)= 0.00000608 RMS(Int)= 0.00124357 Iteration 6 RMS(Cart)= 0.00000139 RMS(Int)= 0.00124417 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00124431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112380 -0.000000 -2.406979 2 8 0 -0.224091 -0.000000 3.782013 3 1 0 0.531861 0.000000 3.178876 4 1 0 -0.985571 0.000000 3.190172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.190000 0.000000 3 H 5.622883 0.967077 0.000000 4 H 5.664853 0.964431 1.517474 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6941172 1.1322528 1.1293180 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9302517275 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9296306440 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004180 -0.000000 -0.009357 Rot= 1.000000 -0.000000 0.000052 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770101880 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023898 0.000000000 0.001159052 2 8 0.001983002 0.000000000 -0.002645349 3 1 -0.002012147 -0.000000000 0.001535827 4 1 0.000053043 -0.000000000 -0.000049529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645349 RMS 0.001247895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460655 RMS 0.001050260 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 0.13668 R2 -0.06816 0.08450 R3 0.32395 -0.16491 1.18835 R4 -0.03457 0.01818 0.02986 0.56131 A1 0.01097 -0.00836 0.06119 -0.00198 0.16211 A2 -0.20075 0.17129 -0.52797 0.02012 -0.02410 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43320 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01211 0.15877 0.56095 1.47621 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30371039D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01209146 RMS(Int)= 0.00008826 Iteration 2 RMS(Cart)= 0.00008256 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000240 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.69740 -0.00127 0.00000 0.00000 0.00000 11.69740 R2 10.62571 0.00011 0.00000 0.02333 0.02334 10.64905 R3 1.82751 -0.00246 0.00000 -0.00500 -0.00499 1.82253 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80746 -0.00013 0.00000 0.00018 0.00018 1.80764 A2 2.12940 0.00013 0.00000 -0.01416 -0.01414 2.11526 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.021407 0.001800 NO RMS Displacement 0.012077 0.001200 NO Predicted change in Energy=-6.508608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115695 -0.000000 -2.407422 2 8 0 -0.227580 -0.000000 3.781566 3 1 0 0.534282 0.000000 3.190204 4 1 0 -0.981188 0.000000 3.179734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.190000 0.000000 3 H 5.635237 0.964439 0.000000 4 H 5.653795 0.964431 1.515506 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6884656 1.1322268 1.1292988 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9422815065 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9416604553 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005392 0.000000 -0.000745 Rot= 1.000000 0.000000 -0.000049 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770108411 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023005 0.000000000 0.001158012 2 8 -0.000025603 0.000000000 -0.001135914 3 1 0.000050126 -0.000000000 -0.000022648 4 1 -0.000001518 -0.000000000 0.000000550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001158012 RMS 0.000468642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893011 RMS 0.000384662 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= -6.53D-06 DEPred=-6.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3233D-02 Trust test= 1.00D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13748 R2 -0.06867 0.08473 R3 0.32786 -0.16705 1.20606 R4 -0.03450 0.01811 0.03027 0.56131 A1 0.01119 -0.00848 0.06215 -0.00195 0.16216 A2 -0.20202 0.17217 -0.53441 0.02002 -0.02446 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43518 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01183 0.15877 0.56093 1.49390 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00213. Iteration 1 RMS(Cart)= 0.00016160 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 11.69740 -0.00089 0.00000 0.00000 0.00000 11.69740 R2 10.64905 -0.00026 0.00005 0.00025 0.00030 10.64935 R3 1.82253 -0.00011 -0.00001 0.00000 -0.00001 1.82252 R4 1.82251 0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80764 0.00000 0.00000 0.00000 0.00000 1.80765 A2 2.11526 -0.00040 -0.00003 -0.00017 -0.00020 2.11506 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 0.000023 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.440510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.19 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6352 -DE/DX = -0.0003 ! ! 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) 103.5703 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1955 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973318 RMS(Int)= 0.00477484 Iteration 2 RMS(Cart)= 0.00002285 RMS(Int)= 0.00477478 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477478 Iteration 1 RMS(Cart)= 0.00221972 RMS(Int)= 0.00108996 Iteration 2 RMS(Cart)= 0.00050668 RMS(Int)= 0.00118212 Iteration 3 RMS(Cart)= 0.00011571 RMS(Int)= 0.00122634 Iteration 4 RMS(Cart)= 0.00002643 RMS(Int)= 0.00123746 Iteration 5 RMS(Cart)= 0.00000604 RMS(Int)= 0.00124005 Iteration 6 RMS(Cart)= 0.00000138 RMS(Int)= 0.00124064 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00124078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112966 -0.000000 -2.417508 2 8 0 -0.225193 -0.000000 3.785477 3 1 0 0.532766 0.000000 3.184896 4 1 0 -0.984789 0.000000 3.191218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.204000 0.000000 3 H 5.639495 0.967057 0.000000 4 H 5.676080 0.964432 1.517568 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6047870 1.1270995 1.1241907 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8962299881 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8956096236 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004195 -0.000000 -0.009349 Rot= 1.000000 -0.000000 0.000051 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770071502 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000023334 0.000000000 0.001149790 2 8 0.001987175 0.000000000 -0.002625883 3 1 -0.002017412 -0.000000000 0.001525346 4 1 0.000053572 -0.000000000 -0.000049253 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625883 RMS 0.001243939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459274 RMS 0.001047998 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 0.13748 R2 -0.06867 0.08473 R3 0.32786 -0.16705 1.20606 R4 -0.03450 0.01811 0.03027 0.56131 A1 0.01119 -0.00848 0.06215 -0.00195 0.16216 A2 -0.20202 0.17217 -0.53441 0.02002 -0.02446 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43518 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01189 0.15877 0.56094 1.49582 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28854433D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01212510 RMS(Int)= 0.00008882 Iteration 2 RMS(Cart)= 0.00008305 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001043 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.72386 -0.00126 0.00000 0.00000 0.00000 11.72386 R2 10.65710 0.00011 0.00000 0.02340 0.02342 10.68052 R3 1.82747 -0.00246 0.00000 -0.00496 -0.00495 1.82252 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80765 -0.00013 0.00000 0.00018 0.00018 1.80782 A2 2.12611 0.00013 0.00000 -0.01420 -0.01418 2.11193 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.021473 0.001800 NO RMS Displacement 0.012111 0.001200 NO Predicted change in Energy=-6.427726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116284 -0.000000 -2.417960 2 8 0 -0.228701 -0.000000 3.785021 3 1 0 0.535168 0.000000 3.196259 4 1 0 -0.980365 0.000000 3.180762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.204000 0.000000 3 H 5.651889 0.964436 0.000000 4 H 5.665009 0.964431 1.515613 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.6144291 1.1270728 1.1241709 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.9081786198 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.9075582861 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005404 0.000000 -0.000758 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770077952 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022395 0.000000000 0.001148824 2 8 -0.000013183 0.000000000 -0.001133021 3 1 0.000036627 -0.000000000 -0.000016342 4 1 -0.000001048 -0.000000000 0.000000538 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148824 RMS 0.000465995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886771 RMS 0.000381617 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= -6.45D-06 DEPred=-6.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3468D-02 Trust test= 1.00D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13801 R2 -0.06899 0.08483 R3 0.33059 -0.16842 1.21929 R4 -0.03444 0.01806 0.03061 0.56132 A1 0.01134 -0.00855 0.06289 -0.00193 0.16220 A2 -0.20287 0.17271 -0.53885 0.01994 -0.02471 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43650 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01166 0.15876 0.56092 1.50803 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00199. Iteration 1 RMS(Cart)= 0.00012451 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 11.72386 -0.00089 0.00000 0.00000 0.00000 11.72386 R2 10.68052 -0.00026 0.00005 0.00018 0.00023 10.68075 R3 1.82252 -0.00013 -0.00001 0.00000 -0.00001 1.82251 R4 1.82251 0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80782 0.00000 0.00000 0.00000 0.00000 1.80783 A2 2.11193 -0.00039 -0.00003 -0.00013 -0.00016 2.11178 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 0.000016 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-6.983277D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.204 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6519 -DE/DX = -0.0003 ! ! 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) 103.5807 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0049 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00973849 RMS(Int)= 0.00477075 Iteration 2 RMS(Cart)= 0.00002288 RMS(Int)= 0.00477070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477070 Iteration 1 RMS(Cart)= 0.00221716 RMS(Int)= 0.00108716 Iteration 2 RMS(Cart)= 0.00050523 RMS(Int)= 0.00117897 Iteration 3 RMS(Cart)= 0.00011518 RMS(Int)= 0.00122296 Iteration 4 RMS(Cart)= 0.00002626 RMS(Int)= 0.00123399 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00123656 Iteration 6 RMS(Cart)= 0.00000137 RMS(Int)= 0.00123714 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113550 -0.000000 -2.428041 2 8 0 -0.226291 -0.000000 3.788937 3 1 0 0.533660 0.000000 3.190912 4 1 0 -0.984001 0.000000 3.192274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.218000 0.000000 3 H 5.656103 0.967037 0.000000 4 H 5.687321 0.964433 1.517662 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5196584 1.1219810 1.1190980 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8623579013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8617382431 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004211 0.000000 -0.009340 Rot= 1.000000 0.000000 0.000050 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770041344 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022760 0.000000000 0.001140736 2 8 0.001992041 0.000000000 -0.002607126 3 1 -0.002023404 -0.000000000 0.001515376 4 1 0.000054123 -0.000000000 -0.000048986 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607126 RMS 0.001240396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458779 RMS 0.001046095 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 0.13801 R2 -0.06899 0.08483 R3 0.33059 -0.16842 1.21929 R4 -0.03444 0.01806 0.03061 0.56132 A1 0.01134 -0.00855 0.06289 -0.00193 0.16220 A2 -0.20287 0.17271 -0.53885 0.01994 -0.02471 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43650 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01172 0.15877 0.56093 1.50998 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27264901D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01212271 RMS(Int)= 0.00008884 Iteration 2 RMS(Cart)= 0.00008305 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001037 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.75032 -0.00125 0.00000 0.00000 0.00000 11.75032 R2 10.68849 0.00011 0.00000 0.02342 0.02343 10.71192 R3 1.82744 -0.00246 0.00000 -0.00493 -0.00492 1.82252 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80783 -0.00013 0.00000 0.00018 0.00018 1.80801 A2 2.12284 0.00014 0.00000 -0.01420 -0.01417 2.10867 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.021479 0.001800 NO RMS Displacement 0.012108 0.001200 NO Predicted change in Energy=-6.348358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116859 -0.000000 -2.428501 2 8 0 -0.229805 0.000000 3.788473 3 1 0 0.536032 -0.000000 3.202278 4 1 0 -0.979549 -0.000000 3.181832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.218000 0.000000 3 H 5.668504 0.964433 0.000000 4 H 5.676273 0.964432 1.515719 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.5448742 1.1219537 1.1190775 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8742269555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8736073266 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005397 0.000000 -0.000771 Rot= 1.000000 0.000000 -0.000047 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770047712 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021781 -0.000000000 0.001139865 2 8 -0.000000255 -0.000000000 -0.001130555 3 1 0.000022584 0.000000000 -0.000009838 4 1 -0.000000548 0.000000000 0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139865 RMS 0.000463549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880713 RMS 0.000378729 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= -6.37D-06 DEPred=-6.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 5.0454D-01 8.3472D-02 Trust test= 1.00D+00 RLast= 2.78D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13828 R2 -0.06911 0.08480 R3 0.33209 -0.16900 1.22775 R4 -0.03440 0.01803 0.03086 0.56132 A1 0.01143 -0.00859 0.06340 -0.00192 0.16223 A2 -0.20328 0.17292 -0.54124 0.01988 -0.02485 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43714 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01154 0.15876 0.56091 1.51642 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00181. Iteration 1 RMS(Cart)= 0.00008594 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 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 11.75032 -0.00088 0.00000 0.00000 0.00000 11.75032 R2 10.71192 -0.00026 0.00004 0.00012 0.00016 10.71208 R3 1.82252 -0.00014 -0.00001 0.00000 -0.00001 1.82251 R4 1.82251 0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80801 0.00000 0.00000 0.00000 0.00000 1.80801 A2 2.10867 -0.00038 -0.00003 -0.00008 -0.00011 2.10856 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.818336D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.218 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.6685 -DE/DX = -0.0003 ! ! 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) 103.5911 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8176 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974365 RMS(Int)= 0.00476675 Iteration 2 RMS(Cart)= 0.00002290 RMS(Int)= 0.00476669 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476669 Iteration 1 RMS(Cart)= 0.00221463 RMS(Int)= 0.00108442 Iteration 2 RMS(Cart)= 0.00050381 RMS(Int)= 0.00117590 Iteration 3 RMS(Cart)= 0.00011466 RMS(Int)= 0.00121964 Iteration 4 RMS(Cart)= 0.00002610 RMS(Int)= 0.00123060 Iteration 5 RMS(Cart)= 0.00000594 RMS(Int)= 0.00123314 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123372 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114121 -0.000000 -2.438576 2 8 0 -0.227373 -0.000000 3.792395 3 1 0 0.534532 0.000000 3.196889 4 1 0 -0.983220 0.000000 3.193373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.232000 0.000000 3 H 5.672673 0.967019 0.000000 4 H 5.698612 0.964434 1.517756 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4391003 1.1168970 1.1140395 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8286343482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8280153838 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004227 -0.000000 -0.009332 Rot= 1.000000 -0.000000 0.000048 0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770011397 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000022181 0.000000000 0.001131910 2 8 0.001997544 0.000000000 -0.002589192 3 1 -0.002030053 -0.000000000 0.001506014 4 1 0.000054690 -0.000000000 -0.000048733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589192 RMS 0.001237281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459158 RMS 0.001044555 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 0.13828 R2 -0.06911 0.08480 R3 0.33209 -0.16900 1.22775 R4 -0.03440 0.01803 0.03086 0.56132 A1 0.01143 -0.00859 0.06340 -0.00192 0.16223 A2 -0.20328 0.17292 -0.54124 0.01988 -0.02485 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43714 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01160 0.15877 0.56092 1.51841 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25721130D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01208431 RMS(Int)= 0.00008831 Iteration 2 RMS(Cart)= 0.00008255 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Iteration 1 RMS(Cart)= 0.00000481 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 11.77677 -0.00124 0.00000 0.00000 0.00000 11.77677 R2 10.71980 0.00011 0.00000 0.02336 0.02338 10.74318 R3 1.82740 -0.00246 0.00000 -0.00490 -0.00489 1.82251 R4 1.82252 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80801 -0.00013 0.00000 0.00017 0.00017 1.80818 A2 2.11962 0.00014 0.00000 -0.01414 -0.01412 2.10550 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.021424 0.001800 NO RMS Displacement 0.012070 0.001200 NO Predicted change in Energy=-6.271407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117412 -0.000000 -2.439044 2 8 0 -0.230879 -0.000000 3.791923 3 1 0 0.536862 0.000000 3.208226 4 1 0 -0.978753 0.000000 3.182977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.232000 0.000000 3 H 5.685045 0.964432 0.000000 4 H 5.687620 0.964433 1.515825 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4797929 1.1168690 1.1140185 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8404262352 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8398072986 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005373 0.000000 -0.000783 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.770017687 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021172 0.000000000 0.001131146 2 8 0.000013068 0.000000000 -0.001128464 3 1 0.000008127 -0.000000000 -0.000003203 4 1 -0.000000023 -0.000000000 0.000000521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131146 RMS 0.000461304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874836 RMS 0.000376011 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= -6.29D-06 DEPred=-6.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 5.0454D-01 8.3243D-02 Trust test= 1.00D+00 RLast= 2.77D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13827 R2 -0.06902 0.08464 R3 0.33233 -0.16876 1.23120 R4 -0.03438 0.01800 0.03103 0.56132 A1 0.01145 -0.00858 0.06364 -0.00191 0.16225 A2 -0.20325 0.17279 -0.54149 0.01984 -0.02488 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43708 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01147 0.15876 0.56091 1.51884 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00164. Iteration 1 RMS(Cart)= 0.00004677 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 11.77677 -0.00087 0.00000 0.00000 0.00000 11.77677 R2 10.74318 -0.00025 0.00004 0.00005 0.00009 10.74327 R3 1.82251 -0.00015 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80818 0.00000 0.00000 0.00000 0.00000 1.80819 A2 2.10550 -0.00037 -0.00002 -0.00004 -0.00006 2.10544 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 0.000082 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-9.140522D-11 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) 5.685 -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) 103.6013 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6363 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00974860 RMS(Int)= 0.00476287 Iteration 2 RMS(Cart)= 0.00002293 RMS(Int)= 0.00476281 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476281 Iteration 1 RMS(Cart)= 0.00221218 RMS(Int)= 0.00108177 Iteration 2 RMS(Cart)= 0.00050243 RMS(Int)= 0.00117293 Iteration 3 RMS(Cart)= 0.00011416 RMS(Int)= 0.00121644 Iteration 4 RMS(Cart)= 0.00002594 RMS(Int)= 0.00122732 Iteration 5 RMS(Cart)= 0.00000590 RMS(Int)= 0.00122984 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00123042 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00123055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114669 -0.000000 -2.449113 2 8 0 -0.228424 -0.000000 3.795851 3 1 0 0.535369 0.000000 3.202796 4 1 0 -0.982458 0.000000 3.194548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.246000 0.000000 3 H 5.689168 0.967003 0.000000 4 H 5.709989 0.964434 1.517850 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.3632948 1.1118473 1.1090150 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7950586219 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7944403390 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004243 0.000000 -0.009323 Rot= 1.000000 0.000000 0.000047 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769981655 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021605 0.000000000 0.001123326 2 8 0.002003583 0.000000000 -0.002572153 3 1 -0.002037244 -0.000000000 0.001497325 4 1 0.000055266 -0.000000000 -0.000048498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002572153 RMS 0.001234585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460343 RMS 0.001043363 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 0.13827 R2 -0.06902 0.08464 R3 0.33233 -0.16876 1.23120 R4 -0.03438 0.01800 0.03103 0.56132 A1 0.01145 -0.00858 0.06364 -0.00191 0.16225 A2 -0.20325 0.17279 -0.54149 0.01984 -0.02488 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43708 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01153 0.15877 0.56091 1.52084 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24243081D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01201058 RMS(Int)= 0.00008725 Iteration 2 RMS(Cart)= 0.00008157 RMS(Int)= 0.00000997 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000997 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.80323 -0.00123 0.00000 0.00000 0.00000 11.80323 R2 10.75097 0.00011 0.00000 0.02325 0.02326 10.77423 R3 1.82737 -0.00246 0.00000 -0.00487 -0.00486 1.82251 R4 1.82252 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80819 -0.00013 0.00000 0.00017 0.00017 1.80836 A2 2.11651 0.00014 0.00000 -0.01405 -0.01402 2.10248 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.021309 0.001800 NO RMS Displacement 0.011997 0.001200 NO Predicted change in Energy=-6.197862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117933 -0.000000 -2.449589 2 8 0 -0.231910 -0.000000 3.795371 3 1 0 0.537649 0.000000 3.214073 4 1 0 -0.977988 0.000000 3.184227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.246000 0.000000 3 H 5.701478 0.964431 0.000000 4 H 5.699085 0.964433 1.515931 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.4190352 1.1118186 1.1089934 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.8067769199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.8061586635 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005332 -0.000000 -0.000794 Rot= 1.000000 -0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769987871 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000020576 0.000000000 0.001122669 2 8 0.000026555 0.000000000 -0.001126626 3 1 -0.000006495 -0.000000000 0.000003442 4 1 0.000000516 -0.000000000 0.000000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126626 RMS 0.000459243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869122 RMS 0.000373465 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= -6.22D-06 DEPred=-6.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 5.0454D-01 8.2784D-02 Trust test= 1.00D+00 RLast= 2.76D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13798 R2 -0.06873 0.08434 R3 0.33128 -0.16770 1.22949 R4 -0.03437 0.01799 0.03111 0.56132 A1 0.01140 -0.00853 0.06363 -0.00190 0.16225 A2 -0.20278 0.17231 -0.53959 0.01983 -0.02479 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43632 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01144 0.15876 0.56090 1.51514 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00000829 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 11.80323 -0.00087 0.00000 0.00000 0.00000 11.80323 R2 10.77423 -0.00025 0.00004 -0.00002 0.00002 10.77425 R3 1.82251 -0.00016 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80836 0.00000 0.00000 0.00000 0.00000 1.80837 A2 2.10248 -0.00036 -0.00002 0.00001 -0.00001 2.10247 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 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.124310D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.246 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7015 -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) 103.6115 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.4634 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975333 RMS(Int)= 0.00475917 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00475911 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475911 Iteration 1 RMS(Cart)= 0.00220983 RMS(Int)= 0.00107925 Iteration 2 RMS(Cart)= 0.00050112 RMS(Int)= 0.00117010 Iteration 3 RMS(Cart)= 0.00011369 RMS(Int)= 0.00121339 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00122420 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122670 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122727 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115185 -0.000000 -2.459653 2 8 0 -0.229432 -0.000000 3.799305 3 1 0 0.536163 0.000000 3.208602 4 1 0 -0.981728 0.000000 3.195828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.260000 0.000000 3 H 5.705556 0.966987 0.000000 4 H 5.721482 0.964434 1.517944 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.2922758 1.1068314 1.1040242 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7616307222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7610131088 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004260 0.000000 -0.009315 Rot= 1.000000 0.000000 0.000046 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769952113 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021041 0.000000000 0.001114984 2 8 0.002009952 0.000000000 -0.002556010 3 1 -0.002044752 -0.000000000 0.001489312 4 1 0.000055841 -0.000000000 -0.000048286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002556010 RMS 0.001232249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462146 RMS 0.001042457 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 0.13798 R2 -0.06873 0.08434 R3 0.33128 -0.16770 1.22949 R4 -0.03437 0.01799 0.03111 0.56132 A1 0.01140 -0.00853 0.06363 -0.00190 0.16225 A2 -0.20278 0.17231 -0.53959 0.01983 -0.02479 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43632 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01150 0.15877 0.56091 1.51717 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22851944D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01190331 RMS(Int)= 0.00008570 Iteration 2 RMS(Cart)= 0.00008015 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000965 Iteration 1 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.82969 -0.00122 0.00000 0.00000 0.00000 11.82969 R2 10.78194 0.00011 0.00000 0.02307 0.02308 10.80502 R3 1.82734 -0.00246 0.00000 -0.00484 -0.00483 1.82251 R4 1.82252 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80837 -0.00013 0.00000 0.00017 0.00017 1.80854 A2 2.11354 0.00015 0.00000 -0.01391 -0.01389 2.09966 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.021138 0.001800 NO RMS Displacement 0.011890 0.001200 NO Predicted change in Energy=-6.128775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118412 -0.000000 -2.460135 2 8 0 -0.232884 0.000000 3.798818 3 1 0 0.538382 -0.000000 3.219788 4 1 0 -0.977268 -0.000000 3.185611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.260000 0.000000 3 H 5.717770 0.964431 0.000000 4 H 5.710699 0.964433 1.516035 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3623600 1.1068022 1.1040020 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7732804192 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7726628312 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005274 0.000000 -0.000805 Rot= 1.000000 0.000000 -0.000044 -0.000000 Ang= -0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769958259 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000020000 -0.000000000 0.001114418 2 8 0.000039820 -0.000000000 -0.001124817 3 1 -0.000020872 0.000000000 0.000009885 4 1 0.000001052 0.000000000 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124817 RMS 0.000457317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863529 RMS 0.000371075 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= -6.15D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2106D-02 Trust test= 1.00D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13741 R2 -0.06824 0.08393 R3 0.32895 -0.16583 1.22267 R4 -0.03438 0.01800 0.03109 0.56132 A1 0.01129 -0.00844 0.06334 -0.00190 0.16224 A2 -0.20186 0.17150 -0.53556 0.01985 -0.02458 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43486 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01147 0.15876 0.56089 1.50540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00146. Iteration 1 RMS(Cart)= 0.00002967 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 11.82969 -0.00086 0.00000 0.00000 0.00000 11.82969 R2 10.80502 -0.00025 0.00003 -0.00008 -0.00005 10.80497 R3 1.82251 -0.00018 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80854 -0.00000 0.00000 0.00000 0.00000 1.80854 A2 2.09966 -0.00035 -0.00002 0.00006 0.00004 2.09969 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 0.000010 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.110652D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.26 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7178 -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) 103.6215 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3015 -DE/DX = -0.0004 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00975778 RMS(Int)= 0.00475568 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00475562 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475562 Iteration 1 RMS(Cart)= 0.00220763 RMS(Int)= 0.00107688 Iteration 2 RMS(Cart)= 0.00049989 RMS(Int)= 0.00116744 Iteration 3 RMS(Cart)= 0.00011324 RMS(Int)= 0.00121053 Iteration 4 RMS(Cart)= 0.00002566 RMS(Int)= 0.00122127 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00122375 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122431 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115660 -0.000000 -2.470194 2 8 0 -0.230385 -0.000000 3.802757 3 1 0 0.536902 0.000000 3.214278 4 1 0 -0.981039 0.000000 3.197241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.274000 0.000000 3 H 5.721805 0.966973 0.000000 4 H 5.733123 0.964434 1.518037 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.2259430 1.1018492 1.0990667 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7283512287 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7277342731 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004275 -0.000000 -0.009307 Rot= 1.000000 -0.000000 0.000045 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769922767 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000020495 0.000000000 0.001106873 2 8 0.002016361 0.000000000 -0.002540703 3 1 -0.002052266 -0.000000000 0.001481930 4 1 0.000056400 -0.000000000 -0.000048099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540703 RMS 0.001230172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464283 RMS 0.001041739 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 0.13741 R2 -0.06824 0.08393 R3 0.32895 -0.16583 1.22267 R4 -0.03438 0.01800 0.03109 0.56132 A1 0.01129 -0.00844 0.06334 -0.00190 0.16224 A2 -0.20186 0.17150 -0.53556 0.01985 -0.02458 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43486 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01153 0.15877 0.56090 1.50744 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21566542D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01176510 RMS(Int)= 0.00008369 Iteration 2 RMS(Cart)= 0.00007832 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Iteration 1 RMS(Cart)= 0.00000436 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 11.85614 -0.00121 0.00000 0.00000 -0.00000 11.85614 R2 10.81264 0.00011 0.00000 0.02283 0.02285 10.83549 R3 1.82731 -0.00246 0.00000 -0.00481 -0.00480 1.82251 R4 1.82252 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80854 -0.00013 0.00000 0.00017 0.00017 1.80871 A2 2.11077 0.00015 0.00000 -0.01373 -0.01371 2.09706 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002243 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.020913 0.001800 NO RMS Displacement 0.011752 0.001200 NO Predicted change in Energy=-6.065587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118842 -0.000000 -2.470682 2 8 0 -0.233792 -0.000000 3.802265 3 1 0 0.539054 0.000000 3.225344 4 1 0 -0.976602 0.000000 3.187154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.274000 0.000000 3 H 5.733894 0.964431 0.000000 4 H 5.722487 0.964432 1.516137 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.3094535 1.1018196 1.0990441 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7399393681 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7393224366 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005201 0.000000 -0.000814 Rot= 1.000000 0.000000 -0.000043 0.000000 Ang= -0.00 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769928850 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019453 0.000000000 0.001106375 2 8 0.000052368 0.000000000 -0.001122753 3 1 -0.000034484 -0.000000000 0.000015859 4 1 0.000001569 -0.000000000 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122753 RMS 0.000455449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857998 RMS 0.000368804 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= -6.08D-06 DEPred=-6.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 5.0454D-01 8.1225D-02 Trust test= 1.00D+00 RLast= 2.71D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13658 R2 -0.06756 0.08340 R3 0.32539 -0.16322 1.21090 R4 -0.03440 0.01802 0.03098 0.56132 A1 0.01110 -0.00831 0.06280 -0.00191 0.16222 A2 -0.20052 0.17038 -0.52947 0.01990 -0.02426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43274 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01154 0.15876 0.56089 1.48983 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00146. Iteration 1 RMS(Cart)= 0.00006476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.85614 -0.00086 -0.00000 0.00000 0.00000 11.85614 R2 10.83549 -0.00025 0.00003 -0.00014 -0.00011 10.83538 R3 1.82251 -0.00019 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80871 -0.00000 0.00000 0.00000 0.00000 1.80871 A2 2.09706 -0.00035 -0.00002 0.00010 0.00008 2.09714 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 0.000016 0.000300 YES Maximum Displacement 0.000108 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-1.528575D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.274 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7339 -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) 103.6314 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.1524 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976210 RMS(Int)= 0.00475254 Iteration 2 RMS(Cart)= 0.00002300 RMS(Int)= 0.00475248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475248 Iteration 1 RMS(Cart)= 0.00220550 RMS(Int)= 0.00107465 Iteration 2 RMS(Cart)= 0.00049873 RMS(Int)= 0.00116493 Iteration 3 RMS(Cart)= 0.00011283 RMS(Int)= 0.00120783 Iteration 4 RMS(Cart)= 0.00002553 RMS(Int)= 0.00121851 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00122097 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122153 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116085 -0.000000 -2.480736 2 8 0 -0.231272 -0.000000 3.806209 3 1 0 0.537579 0.000000 3.219797 4 1 0 -0.980404 0.000000 3.198811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.288000 0.000000 3 H 5.737888 0.966960 0.000000 4 H 5.744937 0.964433 1.518129 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.1640906 1.0969003 1.0941424 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6952212743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6946049650 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004289 0.000000 -0.009300 Rot= 1.000000 0.000000 0.000044 -0.000000 Ang= 0.01 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769893615 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019974 0.000000000 0.001098971 2 8 0.002022447 0.000000000 -0.002526105 3 1 -0.002059396 -0.000000000 0.001475076 4 1 0.000056923 -0.000000000 -0.000047942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002526105 RMS 0.001228215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002466377 RMS 0.001041076 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 0.13658 R2 -0.06756 0.08340 R3 0.32539 -0.16322 1.21090 R4 -0.03440 0.01802 0.03098 0.56132 A1 0.01110 -0.00831 0.06280 -0.00191 0.16222 A2 -0.20052 0.17038 -0.52947 0.01990 -0.02426 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.43274 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01160 0.15877 0.56090 1.49188 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20394685D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01159864 RMS(Int)= 0.00008130 Iteration 2 RMS(Cart)= 0.00007615 RMS(Int)= 0.00000881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000881 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.88260 -0.00120 0.00000 0.00000 -0.00000 11.88260 R2 10.84304 0.00010 0.00000 0.02254 0.02255 10.86559 R3 1.82729 -0.00247 0.00000 -0.00479 -0.00478 1.82251 R4 1.82251 -0.00001 0.00000 -0.00000 -0.00000 1.82251 A1 1.80871 -0.00013 0.00000 0.00017 0.00017 1.80888 A2 2.10821 0.00016 0.00000 -0.01352 -0.01350 2.09471 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.020640 0.001800 NO RMS Displacement 0.011587 0.001200 NO Predicted change in Energy=-6.007616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119215 -0.000000 -2.481229 2 8 0 -0.234623 -0.000000 3.805712 3 1 0 0.539657 0.000000 3.230720 4 1 0 -0.976002 0.000000 3.188879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.288000 0.000000 3 H 5.749823 0.964430 0.000000 4 H 5.734475 0.964430 1.516237 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2598327 1.0968703 1.0941194 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.7067538308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.7061375446 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005114 -0.000000 -0.000821 Rot= 1.000000 -0.000000 -0.000043 0.000000 Ang= -0.00 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769899640 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018940 0.000000000 0.001098515 2 8 0.000063832 0.000000000 -0.001120246 3 1 -0.000046951 -0.000000000 0.000021195 4 1 0.000002059 -0.000000000 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120246 RMS 0.000453576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852494 RMS 0.000366615 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= -6.03D-06 DEPred=-6.01D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 5.0454D-01 8.0158D-02 Trust test= 1.00D+00 RLast= 2.67D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13551 R2 -0.06672 0.08277 R3 0.32071 -0.15993 1.19459 R4 -0.03445 0.01806 0.03077 0.56132 A1 0.01086 -0.00815 0.06203 -0.00192 0.16219 A2 -0.19879 0.16898 -0.52149 0.01997 -0.02383 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42998 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01166 0.15877 0.56088 1.46894 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00145. Iteration 1 RMS(Cart)= 0.00009800 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 11.88260 -0.00085 -0.00000 0.00000 0.00000 11.88260 R2 10.86559 -0.00024 0.00003 -0.00020 -0.00017 10.86542 R3 1.82251 -0.00020 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82251 A1 1.80888 -0.00000 0.00000 0.00000 0.00000 1.80888 A2 2.09471 -0.00034 -0.00002 0.00014 0.00012 2.09483 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 0.000163 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-7.845977D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.288 -DE/DX = -0.0009 ! ! R2 R(1,3) 5.7498 -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) 103.6412 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.0182 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976592 RMS(Int)= 0.00474960 Iteration 2 RMS(Cart)= 0.00002302 RMS(Int)= 0.00474954 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474954 Iteration 1 RMS(Cart)= 0.00220367 RMS(Int)= 0.00107266 Iteration 2 RMS(Cart)= 0.00049770 RMS(Int)= 0.00116270 Iteration 3 RMS(Cart)= 0.00011245 RMS(Int)= 0.00120543 Iteration 4 RMS(Cart)= 0.00002541 RMS(Int)= 0.00121605 Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.00121850 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00121905 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116455 -0.000000 -2.491278 2 8 0 -0.232084 -0.000000 3.809661 3 1 0 0.538188 0.000000 3.225137 4 1 0 -0.979831 0.000000 3.200562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.302000 0.000000 3 H 5.753778 0.966948 0.000000 4 H 5.756949 0.964431 1.518219 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.1063322 1.0919846 1.0892509 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6622410338 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6616253595 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004302 0.000000 -0.009293 Rot= 1.000000 0.000000 0.000043 -0.000000 Ang= 0.00 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769864656 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019485 0.000000000 0.001091253 2 8 0.002028007 0.000000000 -0.002512211 3 1 -0.002065920 -0.000000000 0.001468773 4 1 0.000057398 -0.000000000 -0.000047815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002512211 RMS 0.001226313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468241 RMS 0.001040403 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 0.13551 R2 -0.06672 0.08277 R3 0.32071 -0.15993 1.19459 R4 -0.03445 0.01806 0.03077 0.56132 A1 0.01086 -0.00815 0.06203 -0.00192 0.16219 A2 -0.19879 0.16898 -0.52149 0.01997 -0.02383 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42998 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01173 0.15877 0.56089 1.47099 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19358163D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01140837 RMS(Int)= 0.00007860 Iteration 2 RMS(Cart)= 0.00007369 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000832 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.90905 -0.00120 0.00000 0.00000 -0.00000 11.90905 R2 10.87307 0.00010 0.00000 0.02221 0.02222 10.89528 R3 1.82727 -0.00247 0.00000 -0.00477 -0.00476 1.82251 R4 1.82251 -0.00001 0.00000 -0.00001 -0.00001 1.82251 A1 1.80888 -0.00013 0.00000 0.00016 0.00016 1.80905 A2 2.10592 0.00016 0.00000 -0.01328 -0.01326 2.09265 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.020326 0.001800 NO RMS Displacement 0.011397 0.001200 NO Predicted change in Energy=-5.956476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119526 0.000000 -2.491775 2 8 0 -0.235369 0.000000 3.809160 3 1 0 0.540188 -0.000000 3.235893 4 1 0 -0.975475 -0.000000 3.190803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.302000 0.000000 3 H 5.765536 0.964429 0.000000 4 H 5.746681 0.964428 1.516333 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.2130156 1.0919543 1.0892276 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6737260035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6731103514 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.005016 0.000000 -0.000827 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= -0.00 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769870630 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018468 -0.000000000 0.001090815 2 8 0.000073834 -0.000000000 -0.001117076 3 1 -0.000057858 0.000000000 0.000025703 4 1 0.000002492 0.000000000 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117076 RMS 0.000451622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846975 RMS 0.000364460 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= -5.97D-06 DEPred=-5.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 5.0454D-01 7.8932D-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 0.13422 R2 -0.06572 0.08206 R3 0.31502 -0.15605 1.17429 R4 -0.03451 0.01811 0.03047 0.56132 A1 0.01056 -0.00795 0.06104 -0.00194 0.16214 A2 -0.19672 0.16732 -0.51183 0.02006 -0.02332 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42668 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01183 0.15877 0.56088 1.44336 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.00012823 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 11.90905 -0.00085 -0.00000 0.00000 0.00000 11.90905 R2 10.89528 -0.00024 0.00003 -0.00026 -0.00023 10.89506 R3 1.82251 -0.00021 -0.00001 -0.00000 -0.00001 1.82250 R4 1.82251 -0.00000 -0.00000 -0.00000 -0.00000 1.82250 A1 1.80905 -0.00000 0.00000 0.00000 0.00000 1.80905 A2 2.09265 -0.00033 -0.00002 0.00018 0.00016 2.09281 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 0.000026 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.524345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.302 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7655 -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) 103.6507 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.9002 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976940 RMS(Int)= 0.00474698 Iteration 2 RMS(Cart)= 0.00002304 RMS(Int)= 0.00474692 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474692 Iteration 1 RMS(Cart)= 0.00220206 RMS(Int)= 0.00107089 Iteration 2 RMS(Cart)= 0.00049679 RMS(Int)= 0.00116072 Iteration 3 RMS(Cart)= 0.00011212 RMS(Int)= 0.00120330 Iteration 4 RMS(Cart)= 0.00002531 RMS(Int)= 0.00121387 Iteration 5 RMS(Cart)= 0.00000571 RMS(Int)= 0.00121630 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00121685 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116763 -0.000000 -2.501820 2 8 0 -0.232813 0.000000 3.813113 3 1 0 0.538724 -0.000000 3.230279 4 1 0 -0.979329 -0.000000 3.202510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.316000 0.000000 3 H 5.769456 0.966935 0.000000 4 H 5.769177 0.964429 1.518307 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0522586 1.0871017 1.0843920 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6294113745 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6287963240 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004313 -0.000000 -0.009287 Rot= 1.000000 -0.000000 0.000043 0.000000 Ang= 0.00 deg. ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769835890 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000019034 -0.000000000 0.001083693 2 8 0.002032746 -0.000000000 -0.002498913 3 1 -0.002071522 0.000000000 0.001462940 4 1 0.000057809 0.000000000 -0.000047720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498913 RMS 0.001224350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469563 RMS 0.001039608 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 0.13422 R2 -0.06572 0.08206 R3 0.31502 -0.15605 1.17429 R4 -0.03451 0.01811 0.03047 0.56132 A1 0.01056 -0.00795 0.06104 -0.00194 0.16214 A2 -0.19672 0.16732 -0.51183 0.02006 -0.02332 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42668 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01189 0.15877 0.56089 1.44540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18454983D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01119793 RMS(Int)= 0.00007567 Iteration 2 RMS(Cart)= 0.00007102 RMS(Int)= 0.00000780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000780 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.93551 -0.00119 0.00000 0.00000 -0.00000 11.93551 R2 10.90269 0.00010 0.00000 0.02183 0.02184 10.92454 R3 1.82724 -0.00247 0.00000 -0.00475 -0.00474 1.82250 R4 1.82251 -0.00001 0.00000 -0.00001 -0.00001 1.82250 A1 1.80905 -0.00013 0.00000 0.00016 0.00016 1.80921 A2 2.10390 0.00016 0.00000 -0.01302 -0.01300 2.09090 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.019977 0.001800 NO RMS Displacement 0.011187 0.001200 NO Predicted change in Energy=-5.912049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119770 -0.000000 -2.502320 2 8 0 -0.236024 -0.000000 3.812610 3 1 0 0.540641 0.000000 3.240850 4 1 0 -0.975029 0.000000 3.192942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.316000 0.000000 3 H 5.781016 0.964426 0.000000 4 H 5.759121 0.964425 1.516426 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.1684290 1.0870712 1.0843686 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6408565855 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6402415565 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004908 -0.000000 -0.000831 Rot= 1.000000 -0.000000 -0.000041 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769841820 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018041 0.000000000 0.001083254 2 8 0.000082111 0.000000000 -0.001113116 3 1 -0.000066935 -0.000000000 0.000029277 4 1 0.000002865 -0.000000000 0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113116 RMS 0.000449526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841414 RMS 0.000362295 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= -5.93D-06 DEPred=-5.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7573D-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 0.13276 R2 -0.06461 0.08129 R3 0.30850 -0.15172 1.15063 R4 -0.03458 0.01817 0.03009 0.56131 A1 0.01021 -0.00773 0.05987 -0.00196 0.16208 A2 -0.19435 0.16547 -0.50076 0.02018 -0.02272 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42291 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01204 0.15877 0.56088 1.41386 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00143. Iteration 1 RMS(Cart)= 0.00015490 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.93551 -0.00084 -0.00000 0.00000 0.00000 11.93551 R2 10.92454 -0.00024 0.00003 -0.00031 -0.00028 10.92426 R3 1.82250 -0.00022 -0.00001 -0.00000 -0.00001 1.82249 R4 1.82250 -0.00000 -0.00000 -0.00000 -0.00000 1.82250 A1 1.80921 -0.00000 0.00000 0.00000 0.00000 1.80921 A2 2.09090 -0.00033 -0.00002 0.00021 0.00019 2.09109 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-2.302827D-09 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) 5.781 -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) 103.6601 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.7998 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977253 RMS(Int)= 0.00474470 Iteration 2 RMS(Cart)= 0.00002306 RMS(Int)= 0.00474464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474464 Iteration 1 RMS(Cart)= 0.00220068 RMS(Int)= 0.00106936 Iteration 2 RMS(Cart)= 0.00049600 RMS(Int)= 0.00115899 Iteration 3 RMS(Cart)= 0.00011184 RMS(Int)= 0.00120144 Iteration 4 RMS(Cart)= 0.00002522 RMS(Int)= 0.00121197 Iteration 5 RMS(Cart)= 0.00000569 RMS(Int)= 0.00121439 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00121493 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117006 -0.000000 -2.512362 2 8 0 -0.233452 -0.000000 3.816567 3 1 0 0.539181 0.000000 3.235207 4 1 0 -0.978904 -0.000000 3.204669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.330000 0.000000 3 H 5.784906 0.966924 0.000000 4 H 5.781636 0.964426 1.518392 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0013833 1.0822514 1.0795656 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5967324887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5961180514 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004322 0.000000 -0.009281 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769807318 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018623 0.000000000 0.001076263 2 8 0.002036487 0.000000000 -0.002486170 3 1 -0.002076005 -0.000000000 0.001457564 4 1 0.000058141 -0.000000000 -0.000047657 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486170 RMS 0.001222257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470164 RMS 0.001038625 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 0.13276 R2 -0.06461 0.08129 R3 0.30850 -0.15172 1.15063 R4 -0.03458 0.01817 0.03009 0.56131 A1 0.01021 -0.00773 0.05987 -0.00196 0.16208 A2 -0.19435 0.16547 -0.50076 0.02018 -0.02272 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.42291 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01210 0.15878 0.56089 1.41590 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17686116D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01097153 RMS(Int)= 0.00007256 Iteration 2 RMS(Cart)= 0.00006819 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.96197 -0.00118 0.00000 0.00000 -0.00000 11.96197 R2 10.93189 0.00010 0.00000 0.02143 0.02144 10.95333 R3 1.82722 -0.00247 0.00000 -0.00473 -0.00473 1.82249 R4 1.82250 -0.00001 0.00000 -0.00001 -0.00001 1.82249 A1 1.80921 -0.00013 0.00000 0.00016 0.00016 1.80937 A2 2.10218 0.00017 0.00000 -0.01273 -0.01271 2.08947 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.019599 0.001800 NO RMS Displacement 0.010962 0.001200 NO Predicted change in Energy=-5.874364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119944 -0.000000 -2.512863 2 8 0 -0.236584 -0.000000 3.816062 3 1 0 0.541014 0.000000 3.245579 4 1 0 -0.974668 0.000000 3.195304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.330000 0.000000 3 H 5.796250 0.964422 0.000000 4 H 5.771804 0.964422 1.516516 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.1255009 1.0822208 1.0795420 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.6081457145 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.6075312979 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004792 -0.000000 -0.000833 Rot= 1.000000 -0.000000 -0.000041 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769813210 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017663 0.000000000 0.001075810 2 8 0.000088509 0.000000000 -0.001108297 3 1 -0.000074014 -0.000000000 0.000031870 4 1 0.000003168 -0.000000000 0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108297 RMS 0.000447245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835799 RMS 0.000360085 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= -5.89D-06 DEPred=-5.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 5.0454D-01 7.6107D-02 Trust test= 1.00D+00 RLast= 2.54D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13115 R2 -0.06341 0.08047 R3 0.30131 -0.14704 1.12436 R4 -0.03467 0.01824 0.02964 0.56131 A1 0.00983 -0.00750 0.05857 -0.00198 0.16202 A2 -0.19175 0.16346 -0.48855 0.02031 -0.02206 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41876 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01229 0.15877 0.56088 1.38132 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00017757 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 11.96197 -0.00084 -0.00000 0.00000 0.00000 11.96197 R2 10.95333 -0.00024 0.00003 -0.00035 -0.00032 10.95301 R3 1.82249 -0.00022 -0.00001 -0.00000 -0.00001 1.82249 R4 1.82249 -0.00000 -0.00000 -0.00000 -0.00000 1.82249 A1 1.80937 -0.00000 0.00000 0.00000 0.00000 1.80937 A2 2.08947 -0.00032 -0.00002 0.00024 0.00022 2.08969 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-3.051847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.33 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.7963 -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) 103.6693 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.7178 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977531 RMS(Int)= 0.00474277 Iteration 2 RMS(Cart)= 0.00002308 RMS(Int)= 0.00474271 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474271 Iteration 1 RMS(Cart)= 0.00219954 RMS(Int)= 0.00106806 Iteration 2 RMS(Cart)= 0.00049534 RMS(Int)= 0.00115754 Iteration 3 RMS(Cart)= 0.00011160 RMS(Int)= 0.00119988 Iteration 4 RMS(Cart)= 0.00002515 RMS(Int)= 0.00121037 Iteration 5 RMS(Cart)= 0.00000567 RMS(Int)= 0.00121277 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00121332 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117180 -0.000000 -2.522902 2 8 0 -0.233998 -0.000000 3.820023 3 1 0 0.539558 0.000000 3.239911 4 1 0 -0.978562 0.000000 3.207050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.344000 0.000000 3 H 5.800114 0.966912 0.000000 4 H 5.794335 0.964423 1.518476 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9531932 1.0774336 1.0747712 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5642041339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5635902992 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004330 0.000000 -0.009277 Rot= 1.000000 0.000000 0.000041 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769778939 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018258 0.000000000 0.001068938 2 8 0.002039132 0.000000000 -0.002473973 3 1 -0.002079262 -0.000000000 0.001452659 4 1 0.000058387 -0.000000000 -0.000047624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002473973 RMS 0.001220000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469948 RMS 0.001037417 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 0.13115 R2 -0.06341 0.08047 R3 0.30131 -0.14704 1.12436 R4 -0.03467 0.01824 0.02964 0.56131 A1 0.00983 -0.00750 0.05857 -0.00198 0.16202 A2 -0.19175 0.16346 -0.48855 0.02031 -0.02206 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41876 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01235 0.15878 0.56089 1.38334 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17050164D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01073357 RMS(Int)= 0.00006936 Iteration 2 RMS(Cart)= 0.00006528 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.98842 -0.00117 0.00000 0.00000 -0.00000 11.98842 R2 10.96063 0.00010 0.00000 0.02100 0.02101 10.98164 R3 1.82720 -0.00247 0.00000 -0.00472 -0.00472 1.82248 R4 1.82249 -0.00001 0.00000 -0.00001 -0.00001 1.82249 A1 1.80937 -0.00013 0.00000 0.00016 0.00016 1.80953 A2 2.10078 0.00017 0.00000 -0.01243 -0.01241 2.08837 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.019201 0.001800 NO RMS Displacement 0.010724 0.001200 NO Predicted change in Energy=-5.843332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120047 0.000000 -2.523403 2 8 0 -0.237045 0.000000 3.819517 3 1 0 0.541307 -0.000000 3.250072 4 1 0 -0.974397 -0.000000 3.197896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.344000 0.000000 3 H 5.811231 0.964417 0.000000 4 H 5.784737 0.964418 1.516602 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0836854 1.0774029 1.0747476 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5755929460 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5749791314 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004670 0.000000 -0.000834 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769784801 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017336 -0.000000000 0.001068463 2 8 0.000092970 -0.000000000 -0.001102604 3 1 -0.000079033 0.000000000 0.000033489 4 1 0.000003399 0.000000000 0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102604 RMS 0.000444754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000830126 RMS 0.000357806 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= -5.86D-06 DEPred=-5.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D-01 7.4563D-02 Trust test= 1.00D+00 RLast= 2.49D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12944 R2 -0.06215 0.07964 R3 0.29364 -0.14215 1.09624 R4 -0.03477 0.01832 0.02914 0.56130 A1 0.00942 -0.00725 0.05716 -0.00201 0.16195 A2 -0.18898 0.16134 -0.47553 0.02047 -0.02135 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41434 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01257 0.15878 0.56088 1.34663 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00019595 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 11.98842 -0.00083 -0.00000 0.00000 0.00000 11.98842 R2 10.98164 -0.00024 0.00003 -0.00038 -0.00035 10.98128 R3 1.82248 -0.00023 -0.00001 -0.00000 -0.00001 1.82248 R4 1.82249 -0.00000 -0.00000 -0.00000 -0.00000 1.82248 A1 1.80953 -0.00000 0.00000 -0.00000 0.00000 1.80953 A2 2.08837 -0.00032 -0.00002 0.00026 0.00024 2.08861 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.710566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.344 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8112 -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) 103.6782 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6546 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977775 RMS(Int)= 0.00474121 Iteration 2 RMS(Cart)= 0.00002310 RMS(Int)= 0.00474115 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474115 Iteration 1 RMS(Cart)= 0.00219866 RMS(Int)= 0.00106701 Iteration 2 RMS(Cart)= 0.00049482 RMS(Int)= 0.00115636 Iteration 3 RMS(Cart)= 0.00011141 RMS(Int)= 0.00119861 Iteration 4 RMS(Cart)= 0.00002509 RMS(Int)= 0.00120907 Iteration 5 RMS(Cart)= 0.00000565 RMS(Int)= 0.00121147 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121201 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117283 -0.000000 -2.533440 2 8 0 -0.234448 -0.000000 3.823480 3 1 0 0.539854 0.000000 3.244384 4 1 0 -0.978305 0.000000 3.209657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.358000 0.000000 3 H 5.815074 0.966901 0.000000 4 H 5.807282 0.964418 1.518557 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9071802 1.0726478 1.0700087 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5318256256 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5312123831 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004334 -0.000000 -0.009273 Rot= 1.000000 -0.000000 0.000040 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769750756 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017939 0.000000000 0.001061694 2 8 0.002040662 0.000000000 -0.002462339 3 1 -0.002081265 -0.000000000 0.001448265 4 1 0.000058542 -0.000000000 -0.000047620 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462339 RMS 0.001217571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002468898 RMS 0.001035977 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 0.12944 R2 -0.06215 0.07964 R3 0.29364 -0.14215 1.09624 R4 -0.03477 0.01832 0.02914 0.56130 A1 0.00942 -0.00725 0.05716 -0.00201 0.16195 A2 -0.18898 0.16134 -0.47553 0.02047 -0.02135 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.41434 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01264 0.15878 0.56089 1.34862 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16544162D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01048851 RMS(Int)= 0.00006614 Iteration 2 RMS(Cart)= 0.00006235 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.01488 -0.00117 0.00000 0.00000 -0.00000 12.01488 R2 10.98890 0.00010 0.00000 0.02056 0.02057 11.00946 R3 1.82718 -0.00247 0.00000 -0.00471 -0.00471 1.82247 R4 1.82249 -0.00001 0.00000 -0.00001 -0.00001 1.82248 A1 1.80953 -0.00013 0.00000 0.00015 0.00015 1.80968 A2 2.09970 0.00017 0.00000 -0.01212 -0.01211 2.08760 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.018790 0.001800 NO RMS Displacement 0.010480 0.001200 NO Predicted change in Energy=-5.818791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120077 0.000000 -2.533941 2 8 0 -0.237407 0.000000 3.822976 3 1 0 0.541520 -0.000000 3.254327 4 1 0 -0.974217 -0.000000 3.200720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.358000 0.000000 3 H 5.825956 0.964411 0.000000 4 H 5.797921 0.964413 1.516685 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0424905 1.0726172 1.0699851 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5431972837 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5425840606 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004545 0.000000 -0.000833 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769756593 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017060 -0.000000000 0.001061195 2 8 0.000095530 -0.000000000 -0.001096067 3 1 -0.000082025 0.000000000 0.000034186 4 1 0.000003554 0.000000000 0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096067 RMS 0.000442043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824397 RMS 0.000355444 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= -5.84D-06 DEPred=-5.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.0454D-01 7.2970D-02 Trust test= 1.00D+00 RLast= 2.43D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12766 R2 -0.06086 0.07880 R3 0.28568 -0.13717 1.06702 R4 -0.03487 0.01841 0.02859 0.56130 A1 0.00899 -0.00699 0.05569 -0.00204 0.16188 A2 -0.18610 0.15916 -0.46199 0.02063 -0.02061 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40975 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01289 0.15878 0.56088 1.31069 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00131. Iteration 1 RMS(Cart)= 0.00020991 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 12.01488 -0.00082 -0.00000 0.00000 0.00000 12.01488 R2 11.00946 -0.00024 0.00003 -0.00040 -0.00038 11.00908 R3 1.82247 -0.00023 -0.00001 -0.00000 -0.00001 1.82246 R4 1.82248 -0.00000 -0.00000 -0.00000 -0.00000 1.82247 A1 1.80968 -0.00000 0.00000 -0.00000 -0.00000 1.80968 A2 2.08760 -0.00031 -0.00002 0.00028 0.00026 2.08786 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-4.231734D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.358 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.826 -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) 103.687 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6104 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977984 RMS(Int)= 0.00474000 Iteration 2 RMS(Cart)= 0.00002312 RMS(Int)= 0.00473994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473994 Iteration 1 RMS(Cart)= 0.00219804 RMS(Int)= 0.00106620 Iteration 2 RMS(Cart)= 0.00049443 RMS(Int)= 0.00115546 Iteration 3 RMS(Cart)= 0.00011127 RMS(Int)= 0.00119764 Iteration 4 RMS(Cart)= 0.00002504 RMS(Int)= 0.00120807 Iteration 5 RMS(Cart)= 0.00000564 RMS(Int)= 0.00121047 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121101 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117315 0.000000 -2.543976 2 8 0 -0.234801 0.000000 3.826941 3 1 0 0.540070 -0.000000 3.248623 4 1 0 -0.978136 -0.000000 3.212493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.372000 0.000000 3 H 5.829782 0.966890 0.000000 4 H 5.820477 0.964413 1.518635 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.8628678 1.0678939 1.0652779 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4995958602 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4989831998 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004337 0.000000 -0.009270 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769722767 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017666 -0.000000000 0.001054508 2 8 0.002041132 -0.000000000 -0.002451307 3 1 -0.002082069 0.000000000 0.001444443 4 1 0.000058604 0.000000000 -0.000047643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451307 RMS 0.001214995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002467077 RMS 0.001034324 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 0.12766 R2 -0.06086 0.07880 R3 0.28568 -0.13717 1.06702 R4 -0.03487 0.01841 0.02859 0.56130 A1 0.00899 -0.00699 0.05569 -0.00204 0.16188 A2 -0.18610 0.15916 -0.46199 0.02063 -0.02061 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40975 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01296 0.15879 0.56089 1.31266 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16164242D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01024073 RMS(Int)= 0.00006296 Iteration 2 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000567 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.04133 -0.00116 0.00000 0.00000 -0.00000 12.04133 R2 11.01669 0.00010 0.00000 0.02011 0.02011 11.03681 R3 1.82716 -0.00247 0.00000 -0.00470 -0.00470 1.82246 R4 1.82248 -0.00001 0.00000 -0.00001 -0.00001 1.82247 A1 1.80968 -0.00013 0.00000 0.00015 0.00015 1.80983 A2 2.09895 0.00017 0.00000 -0.01181 -0.01179 2.08715 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.018373 0.001800 NO RMS Displacement 0.010233 0.001200 NO Predicted change in Energy=-5.800529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.120036 -0.000000 -2.544476 2 8 0 -0.237670 -0.000000 3.826438 3 1 0 0.541653 0.000000 3.258346 4 1 0 -0.974129 0.000000 3.203774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.372000 0.000000 3 H 5.840426 0.964403 0.000000 4 H 5.811355 0.964407 1.516763 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 436.0014999 1.0678634 1.0652544 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.5109572429 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.5103446014 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004419 -0.000000 -0.000830 Rot= 1.000000 -0.000000 -0.000039 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769728585 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016833 0.000000000 0.001053984 2 8 0.000096303 0.000000000 -0.001088753 3 1 -0.000083106 -0.000000000 0.000034052 4 1 0.000003637 -0.000000000 0.000000717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088753 RMS 0.000439119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818617 RMS 0.000352997 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= -5.82D-06 DEPred=-5.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 5.0454D-01 7.1358D-02 Trust test= 1.00D+00 RLast= 2.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12586 R2 -0.05956 0.07797 R3 0.27760 -0.13220 1.03745 R4 -0.03498 0.01850 0.02801 0.56129 A1 0.00855 -0.00674 0.05419 -0.00207 0.16181 A2 -0.18318 0.15698 -0.44824 0.02080 -0.01986 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40507 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01323 0.15878 0.56088 1.27436 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00123. Iteration 1 RMS(Cart)= 0.00021945 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 12.04133 -0.00082 -0.00000 0.00000 0.00000 12.04133 R2 11.03681 -0.00023 0.00002 -0.00042 -0.00040 11.03641 R3 1.82246 -0.00023 -0.00001 -0.00000 -0.00001 1.82245 R4 1.82247 -0.00000 -0.00000 -0.00000 -0.00000 1.82246 A1 1.80983 -0.00000 0.00000 -0.00000 -0.00000 1.80983 A2 2.08715 -0.00031 -0.00001 0.00029 0.00027 2.08743 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-4.585079D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.372 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8404 -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) 103.6956 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.5851 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978160 RMS(Int)= 0.00473916 Iteration 2 RMS(Cart)= 0.00002313 RMS(Int)= 0.00473910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473910 Iteration 1 RMS(Cart)= 0.00219767 RMS(Int)= 0.00106564 Iteration 2 RMS(Cart)= 0.00049417 RMS(Int)= 0.00115482 Iteration 3 RMS(Cart)= 0.00011117 RMS(Int)= 0.00119696 Iteration 4 RMS(Cart)= 0.00002501 RMS(Int)= 0.00120738 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00120976 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121030 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00121043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117277 0.000000 -2.554509 2 8 0 -0.235057 0.000000 3.830404 3 1 0 0.540205 -0.000000 3.252630 4 1 0 -0.978054 -0.000000 3.215557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.386000 0.000000 3 H 5.844241 0.966879 0.000000 4 H 5.833918 0.964408 1.518712 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8198353 1.0631715 1.0605783 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4675133923 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4669013039 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004337 0.000000 -0.009269 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769694973 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017440 -0.000000000 0.001047358 2 8 0.002040653 -0.000000000 -0.002440929 3 1 -0.002081790 0.000000000 0.001441265 4 1 0.000058577 0.000000000 -0.000047694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002440929 RMS 0.001212314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464603 RMS 0.001032499 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 0.12586 R2 -0.05956 0.07797 R3 0.27760 -0.13220 1.03745 R4 -0.03498 0.01850 0.02801 0.56129 A1 0.00855 -0.00674 0.05419 -0.00207 0.16181 A2 -0.18318 0.15698 -0.44824 0.02080 -0.01986 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40507 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01330 0.15879 0.56089 1.27629 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15905979D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00999445 RMS(Int)= 0.00005987 Iteration 2 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000518 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.06779 -0.00115 0.00000 0.00000 -0.00000 12.06779 R2 11.04401 0.00010 0.00000 0.01966 0.01966 11.06368 R3 1.82714 -0.00246 0.00000 -0.00470 -0.00470 1.82244 R4 1.82247 -0.00001 0.00000 -0.00001 -0.00001 1.82245 A1 1.80983 -0.00013 0.00000 0.00015 0.00015 1.80998 A2 2.09852 0.00018 0.00000 -0.01150 -0.01149 2.08703 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002260 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.017958 0.001800 NO RMS Displacement 0.009987 0.001200 NO Predicted change in Energy=-5.788315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119925 0.000000 -2.555008 2 8 0 -0.237837 0.000000 3.829904 3 1 0 0.541710 -0.000000 3.262133 4 1 0 -0.974129 -0.000000 3.207053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.386000 0.000000 3 H 5.854646 0.964394 0.000000 4 H 5.825033 0.964401 1.516839 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.9603878 1.0631413 1.0605550 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4788709490 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4782588793 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004294 0.000000 -0.000827 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769700779 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016655 -0.000000000 0.001046814 2 8 0.000095462 -0.000000000 -0.001080758 3 1 -0.000082458 0.000000000 0.000033201 4 1 0.000003650 0.000000000 0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080758 RMS 0.000436001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812798 RMS 0.000350472 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= -5.81D-06 DEPred=-5.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 6.9755D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12407 R2 -0.05828 0.07717 R3 0.26958 -0.12735 1.00814 R4 -0.03510 0.01859 0.02742 0.56129 A1 0.00812 -0.00649 0.05270 -0.00211 0.16173 A2 -0.18028 0.15482 -0.43456 0.02097 -0.01911 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40042 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01360 0.15879 0.56088 1.23841 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00112. Iteration 1 RMS(Cart)= 0.00022468 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 12.06779 -0.00081 -0.00000 0.00000 0.00000 12.06779 R2 11.06368 -0.00023 0.00002 -0.00043 -0.00041 11.06327 R3 1.82244 -0.00023 -0.00001 -0.00000 -0.00001 1.82243 R4 1.82245 -0.00000 -0.00000 -0.00000 -0.00000 1.82245 A1 1.80998 -0.00000 0.00000 -0.00000 -0.00000 1.80998 A2 2.08703 -0.00031 -0.00001 0.00029 0.00028 2.08731 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.757213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.386 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8546 -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) 103.704 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.5783 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978304 RMS(Int)= 0.00473866 Iteration 2 RMS(Cart)= 0.00002315 RMS(Int)= 0.00473860 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00473860 Iteration 1 RMS(Cart)= 0.00219755 RMS(Int)= 0.00106531 Iteration 2 RMS(Cart)= 0.00049404 RMS(Int)= 0.00115446 Iteration 3 RMS(Cart)= 0.00011112 RMS(Int)= 0.00119656 Iteration 4 RMS(Cart)= 0.00002499 RMS(Int)= 0.00120697 Iteration 5 RMS(Cart)= 0.00000562 RMS(Int)= 0.00120936 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00120990 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00121002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117170 0.000000 -2.565040 2 8 0 -0.235219 0.000000 3.833871 3 1 0 0.540264 -0.000000 3.256409 4 1 0 -0.978057 -0.000000 3.218842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.400000 0.000000 3 H 5.858455 0.966869 0.000000 4 H 5.847600 0.964401 1.518786 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7777355 1.0584805 1.0559099 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4355765251 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4349649991 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004335 0.000000 -0.009268 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769667373 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017257 -0.000000000 0.001040225 2 8 0.002039381 -0.000000000 -0.002431261 3 1 -0.002080591 0.000000000 0.001438809 4 1 0.000058467 0.000000000 -0.000047773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431261 RMS 0.001209587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461639 RMS 0.001030558 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 0.12407 R2 -0.05828 0.07717 R3 0.26958 -0.12735 1.00814 R4 -0.03510 0.01859 0.02742 0.56129 A1 0.00812 -0.00649 0.05270 -0.00211 0.16173 A2 -0.18028 0.15482 -0.43456 0.02097 -0.01911 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.40042 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01367 0.15879 0.56089 1.24030 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15764561D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00975360 RMS(Int)= 0.00005693 Iteration 2 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.09425 -0.00115 0.00000 0.00000 -0.00000 12.09425 R2 11.07088 0.00010 0.00000 0.01922 0.01922 11.09010 R3 1.82712 -0.00246 0.00000 -0.00470 -0.00469 1.82242 R4 1.82245 -0.00001 0.00000 -0.00001 -0.00001 1.82244 A1 1.80998 -0.00013 0.00000 0.00014 0.00014 1.81012 A2 2.09841 0.00018 0.00000 -0.01119 -0.01118 2.08722 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.017551 0.001800 NO RMS Displacement 0.009747 0.001200 NO Predicted change in Energy=-5.781899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119747 0.000000 -2.565536 2 8 0 -0.237911 0.000000 3.833373 3 1 0 0.541693 -0.000000 3.265697 4 1 0 -0.974216 -0.000000 3.210548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.400000 0.000000 3 H 5.868627 0.964385 0.000000 4 H 5.838944 0.964394 1.516912 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.9189291 1.0584506 1.0558868 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4469362503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4463247426 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004171 0.000000 -0.000823 Rot= 1.000000 0.000000 -0.000038 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769673172 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016520 -0.000000000 0.001039666 2 8 0.000093225 -0.000000000 -0.001072191 3 1 -0.000080307 0.000000000 0.000031762 4 1 0.000003602 0.000000000 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072191 RMS 0.000432717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806950 RMS 0.000347882 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= -5.80D-06 DEPred=-5.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8187D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12233 R2 -0.05705 0.07642 R3 0.26175 -0.12270 0.97968 R4 -0.03521 0.01868 0.02682 0.56128 A1 0.00769 -0.00625 0.05126 -0.00214 0.16166 A2 -0.17744 0.15272 -0.42119 0.02114 -0.01837 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39586 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01398 0.15879 0.56089 1.20349 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00022584 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 12.09425 -0.00081 -0.00000 0.00000 0.00000 12.09425 R2 11.09010 -0.00023 0.00002 -0.00043 -0.00041 11.08969 R3 1.82242 -0.00022 -0.00000 -0.00000 -0.00001 1.82242 R4 1.82244 -0.00000 -0.00000 -0.00000 -0.00000 1.82244 A1 1.81012 -0.00000 0.00000 -0.00000 -0.00000 1.81012 A2 2.08722 -0.00031 -0.00001 0.00029 0.00028 2.08750 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 0.000379 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-4.751307D-09 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) 5.8686 -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) 103.7123 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.5891 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978417 RMS(Int)= 0.00473850 Iteration 2 RMS(Cart)= 0.00002316 RMS(Int)= 0.00473844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473844 Iteration 1 RMS(Cart)= 0.00219768 RMS(Int)= 0.00106521 Iteration 2 RMS(Cart)= 0.00049404 RMS(Int)= 0.00115434 Iteration 3 RMS(Cart)= 0.00011111 RMS(Int)= 0.00119644 Iteration 4 RMS(Cart)= 0.00002499 RMS(Int)= 0.00120684 Iteration 5 RMS(Cart)= 0.00000562 RMS(Int)= 0.00120923 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00120977 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00120989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116997 0.000000 -2.575569 2 8 0 -0.235290 0.000000 3.837340 3 1 0 0.540249 -0.000000 3.259970 4 1 0 -0.978144 -0.000000 3.222341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.414000 0.000000 3 H 5.872434 0.966859 0.000000 4 H 5.861512 0.964394 1.518858 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7363072 1.0538206 1.0512723 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4037834190 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4031724457 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004331 -0.000000 -0.009268 Rot= 1.000000 -0.000000 0.000037 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769639967 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017116 -0.000000000 0.001033092 2 8 0.002037494 -0.000000000 -0.002422351 3 1 -0.002078661 0.000000000 0.001437140 4 1 0.000058282 0.000000000 -0.000047881 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422351 RMS 0.001206877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002458366 RMS 0.001028562 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 0.12233 R2 -0.05705 0.07642 R3 0.26175 -0.12270 0.97968 R4 -0.03521 0.01868 0.02682 0.56128 A1 0.00769 -0.00625 0.05126 -0.00214 0.16166 A2 -0.17744 0.15272 -0.42119 0.02114 -0.01837 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39586 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01405 0.15880 0.56090 1.20535 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15734822D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00952172 RMS(Int)= 0.00005416 Iteration 2 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000099 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 12.12070 -0.00114 0.00000 0.00000 -0.00000 12.12070 R2 11.09729 0.00011 0.00000 0.01879 0.01880 11.11609 R3 1.82710 -0.00246 0.00000 -0.00470 -0.00469 1.82240 R4 1.82244 -0.00001 0.00000 -0.00002 -0.00002 1.82243 A1 1.81012 -0.00013 0.00000 0.00014 0.00014 1.81026 A2 2.09860 0.00018 0.00000 -0.01090 -0.01089 2.08771 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.017159 0.001800 NO RMS Displacement 0.009516 0.001200 NO Predicted change in Energy=-5.781015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119506 0.000000 -2.576062 2 8 0 -0.237898 0.000000 3.836845 3 1 0 0.541607 -0.000000 3.269050 4 1 0 -0.974385 -0.000000 3.214248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.414000 0.000000 3 H 5.882381 0.964375 0.000000 4 H 5.853077 0.964386 1.516982 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.8770010 1.0537909 1.0512494 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.4151508396 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.4145398844 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004053 -0.000000 -0.000817 Rot= 1.000000 -0.000000 -0.000038 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769645765 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016426 -0.000000000 0.001032523 2 8 0.000089829 -0.000000000 -0.001063166 3 1 -0.000076902 0.000000000 0.000029867 4 1 0.000003500 0.000000000 0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063166 RMS 0.000429300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801082 RMS 0.000345245 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= -5.80D-06 DEPred=-5.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6678D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05587 0.07572 R3 0.25425 -0.11833 0.95252 R4 -0.03532 0.01877 0.02623 0.56128 A1 0.00729 -0.00602 0.04987 -0.00218 0.16159 A2 -0.17472 0.15073 -0.40835 0.02131 -0.01767 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39148 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01437 0.15880 0.56089 1.17018 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.00022318 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 12.12070 -0.00080 -0.00000 0.00000 0.00000 12.12070 R2 11.11609 -0.00023 0.00002 -0.00042 -0.00040 11.11568 R3 1.82240 -0.00022 -0.00000 -0.00000 -0.00000 1.82240 R4 1.82243 -0.00000 -0.00000 -0.00000 -0.00000 1.82242 A1 1.81026 -0.00000 0.00000 -0.00000 -0.00000 1.81026 A2 2.08771 -0.00030 -0.00001 0.00029 0.00028 2.08798 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-4.583642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.414 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8824 -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) 103.7203 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.6168 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978502 RMS(Int)= 0.00473866 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00473860 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00473860 Iteration 1 RMS(Cart)= 0.00219802 RMS(Int)= 0.00106532 Iteration 2 RMS(Cart)= 0.00049415 RMS(Int)= 0.00115447 Iteration 3 RMS(Cart)= 0.00011114 RMS(Int)= 0.00119657 Iteration 4 RMS(Cart)= 0.00002500 RMS(Int)= 0.00120698 Iteration 5 RMS(Cart)= 0.00000562 RMS(Int)= 0.00120937 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00120991 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00121003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116762 0.000000 -2.586095 2 8 0 -0.235275 0.000000 3.840812 3 1 0 0.540163 -0.000000 3.263323 4 1 0 -0.978308 -0.000000 3.226041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.428000 0.000000 3 H 5.886190 0.966850 0.000000 4 H 5.875644 0.964387 1.518929 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6953787 1.0491915 1.0466652 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3721321925 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3715217627 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004324 0.000000 -0.009269 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769612753 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017011 -0.000000000 0.001025945 2 8 0.002035175 -0.000000000 -0.002414236 3 1 -0.002076196 0.000000000 0.001436313 4 1 0.000058032 0.000000000 -0.000048021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414236 RMS 0.001204249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002454966 RMS 0.001026573 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 0.12066 R2 -0.05587 0.07572 R3 0.25425 -0.11833 0.95252 R4 -0.03532 0.01877 0.02623 0.56128 A1 0.00729 -0.00602 0.04987 -0.00218 0.16159 A2 -0.17472 0.15073 -0.40835 0.02131 -0.01767 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39148 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01445 0.15880 0.56090 1.17199 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15811210D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00930195 RMS(Int)= 0.00005160 Iteration 2 RMS(Cart)= 0.00004908 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.14716 -0.00113 0.00000 0.00000 -0.00000 12.14716 R2 11.12329 0.00011 0.00000 0.01839 0.01839 11.14168 R3 1.82708 -0.00245 0.00000 -0.00470 -0.00470 1.82239 R4 1.82243 -0.00001 0.00000 -0.00002 -0.00002 1.82241 A1 1.81026 -0.00013 0.00000 0.00014 0.00014 1.81040 A2 2.09908 0.00018 0.00000 -0.01062 -0.01062 2.08846 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000976 0.000300 NO Maximum Displacement 0.016787 0.001800 NO RMS Displacement 0.009297 0.001200 NO Predicted change in Energy=-5.785381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.119206 -0.000000 -2.586585 2 8 0 -0.237803 0.000000 3.840321 3 1 0 0.541457 0.000000 3.272206 4 1 0 -0.974630 -0.000000 3.218139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.428000 0.000000 3 H 5.895923 0.964365 0.000000 4 H 5.867415 0.964378 1.517050 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.8345794 1.0491621 1.0466426 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3835123682 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3829019561 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003940 -0.000000 -0.000812 Rot= 1.000000 -0.000000 -0.000038 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769618555 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016368 -0.000000000 0.001025371 2 8 0.000085510 -0.000000000 -0.001053795 3 1 -0.000072495 0.000000000 0.000027644 4 1 0.000003352 0.000000000 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053795 RMS 0.000425782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795204 RMS 0.000342577 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= -5.80D-06 DEPred=-5.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5247D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11908 R2 -0.05478 0.07507 R3 0.24718 -0.11427 0.92701 R4 -0.03542 0.01886 0.02566 0.56127 A1 0.00690 -0.00581 0.04857 -0.00221 0.16153 A2 -0.17214 0.14886 -0.39621 0.02147 -0.01700 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38734 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01476 0.15880 0.56089 1.13889 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00021706 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 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 12.14716 -0.00080 -0.00000 0.00000 0.00000 12.14716 R2 11.14168 -0.00023 0.00001 -0.00041 -0.00039 11.14129 R3 1.82239 -0.00021 -0.00000 -0.00000 -0.00000 1.82238 R4 1.82241 -0.00000 -0.00000 -0.00000 -0.00000 1.82241 A1 1.81040 -0.00000 0.00000 -0.00000 -0.00000 1.81040 A2 2.08846 -0.00030 -0.00001 0.00028 0.00027 2.08873 D1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.279956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.428 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.8959 -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) 103.7283 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.66 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978560 RMS(Int)= 0.00473911 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00473905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473905 Iteration 1 RMS(Cart)= 0.00219858 RMS(Int)= 0.00106563 Iteration 2 RMS(Cart)= 0.00049437 RMS(Int)= 0.00115481 Iteration 3 RMS(Cart)= 0.00011121 RMS(Int)= 0.00119694 Iteration 4 RMS(Cart)= 0.00002502 RMS(Int)= 0.00120736 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00120975 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121029 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00121041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116469 -0.000000 -2.596619 2 8 0 -0.235181 -0.000000 3.844287 3 1 0 0.540013 0.000000 3.266483 4 1 0 -0.978546 0.000000 3.229931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.442000 0.000000 3 H 5.899740 0.966843 0.000000 4 H 5.889979 0.964378 1.518999 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6548650 1.0445928 1.0420884 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3406210149 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3400111193 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004316 -0.000000 -0.009271 Rot= 1.000000 -0.000000 0.000036 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769585731 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016940 0.000000000 0.001018770 2 8 0.002032596 0.000000000 -0.002406935 3 1 -0.002073381 -0.000000000 0.001436358 4 1 0.000057726 -0.000000000 -0.000048193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406935 RMS 0.001201757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002451606 RMS 0.001024650 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 0.11908 R2 -0.05478 0.07507 R3 0.24718 -0.11427 0.92701 R4 -0.03542 0.01886 0.02566 0.56127 A1 0.00690 -0.00581 0.04857 -0.00221 0.16153 A2 -0.17214 0.14886 -0.39621 0.02147 -0.01700 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38734 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01484 0.15881 0.56091 1.14067 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.15987774D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00909696 RMS(Int)= 0.00004927 Iteration 2 RMS(Cart)= 0.00004695 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.17362 -0.00113 0.00000 0.00000 -0.00000 12.17362 R2 11.14889 0.00011 0.00000 0.01801 0.01801 11.16690 R3 1.82707 -0.00245 0.00000 -0.00470 -0.00470 1.82237 R4 1.82241 -0.00001 0.00000 -0.00002 -0.00002 1.82239 A1 1.81040 -0.00013 0.00000 0.00014 0.00014 1.81054 A2 2.09982 0.00018 0.00000 -0.01037 -0.01036 2.08946 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.016440 0.001800 NO RMS Displacement 0.009092 0.001200 NO Predicted change in Energy=-5.794698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118853 -0.000000 -2.597105 2 8 0 -0.237633 0.000000 3.843800 3 1 0 0.541247 0.000000 3.275182 4 1 0 -0.974944 -0.000000 3.222205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.442000 0.000000 3 H 5.909272 0.964355 0.000000 4 H 5.881943 0.964369 1.517116 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7917282 1.0445639 1.0420661 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3520185450 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3514086669 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003835 0.000000 -0.000806 Rot= 1.000000 0.000000 -0.000038 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769591541 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016340 -0.000000000 0.001018196 2 8 0.000080494 -0.000000000 -0.001044175 3 1 -0.000067323 0.000000000 0.000025205 4 1 0.000003168 0.000000000 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044175 RMS 0.000422192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000789322 RMS 0.000339896 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= -5.81D-06 DEPred=-5.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3914D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11761 R2 -0.05377 0.07449 R3 0.24061 -0.11056 0.90342 R4 -0.03552 0.01894 0.02511 0.56127 A1 0.00654 -0.00562 0.04737 -0.00224 0.16147 A2 -0.16974 0.14712 -0.38491 0.02163 -0.01638 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38347 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15880 0.56090 1.10996 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00020784 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 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 12.17362 -0.00079 -0.00000 0.00000 0.00000 12.17362 R2 11.16690 -0.00023 0.00001 -0.00039 -0.00038 11.16653 R3 1.82237 -0.00021 -0.00000 -0.00000 -0.00000 1.82236 R4 1.82239 -0.00000 -0.00000 -0.00000 -0.00000 1.82239 A1 1.81054 -0.00000 0.00000 -0.00000 -0.00000 1.81053 A2 2.08946 -0.00030 -0.00001 0.00026 0.00026 2.08972 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000350 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-3.871235D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.442 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9093 -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) 103.7361 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.7175 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978593 RMS(Int)= 0.00473983 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00473977 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473977 Iteration 1 RMS(Cart)= 0.00219933 RMS(Int)= 0.00106612 Iteration 2 RMS(Cart)= 0.00049469 RMS(Int)= 0.00115537 Iteration 3 RMS(Cart)= 0.00011132 RMS(Int)= 0.00119754 Iteration 4 RMS(Cart)= 0.00002505 RMS(Int)= 0.00120797 Iteration 5 RMS(Cart)= 0.00000564 RMS(Int)= 0.00121036 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121090 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116122 -0.000000 -2.607141 2 8 0 -0.235013 -0.000000 3.847764 3 1 0 0.539804 0.000000 3.269465 4 1 0 -0.978850 0.000000 3.233993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.456000 0.000000 3 H 5.913099 0.966836 0.000000 4 H 5.904502 0.964370 1.519068 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6147581 1.0400244 1.0375415 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3092481764 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3086388060 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004306 -0.000000 -0.009274 Rot= 1.000000 -0.000000 0.000036 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769558900 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016898 0.000000000 0.001011558 2 8 0.002029907 0.000000000 -0.002400442 3 1 -0.002070383 -0.000000000 0.001437283 4 1 0.000057375 -0.000000000 -0.000048399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400442 RMS 0.001199447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448427 RMS 0.001022837 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 0.11761 R2 -0.05377 0.07449 R3 0.24061 -0.11056 0.90342 R4 -0.03552 0.01894 0.02511 0.56127 A1 0.00654 -0.00562 0.04737 -0.00224 0.16147 A2 -0.16974 0.14712 -0.38491 0.02163 -0.01638 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38347 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15881 0.56091 1.11170 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16258157D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00890900 RMS(Int)= 0.00004718 Iteration 2 RMS(Cart)= 0.00004503 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)= 0.00000035 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20007 -0.00112 0.00000 0.00000 -0.00000 12.20007 R2 11.17414 0.00011 0.00000 0.01766 0.01767 11.19180 R3 1.82705 -0.00245 0.00000 -0.00471 -0.00471 1.82235 R4 1.82239 -0.00001 0.00000 -0.00002 -0.00002 1.82238 A1 1.81054 -0.00013 0.00000 0.00014 0.00014 1.81067 A2 2.10081 0.00018 0.00000 -0.01013 -0.01012 2.09069 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.016122 0.001800 NO RMS Displacement 0.008905 0.001200 NO Predicted change in Energy=-5.808648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118451 -0.000000 -2.607623 2 8 0 -0.237396 -0.000000 3.847281 3 1 0 0.540984 0.000000 3.277997 4 1 0 -0.975320 0.000000 3.226428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.456000 0.000000 3 H 5.922447 0.964344 0.000000 4 H 5.896642 0.964360 1.517181 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7485844 1.0399958 1.0375196 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.3206672111 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.3200578580 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003738 0.000000 -0.000800 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769564723 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016338 0.000000000 0.001010986 2 8 0.000074977 0.000000000 -0.001034389 3 1 -0.000061595 -0.000000000 0.000022645 4 1 0.000002955 -0.000000000 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034389 RMS 0.000418555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783439 RMS 0.000337212 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= -5.82D-06 DEPred=-5.81D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2692D-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 0.11627 R2 -0.05285 0.07398 R3 0.23462 -0.10724 0.88194 R4 -0.03562 0.01902 0.02460 0.56126 A1 0.00622 -0.00545 0.04627 -0.00227 0.16141 A2 -0.16755 0.14555 -0.37456 0.02177 -0.01581 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37993 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01553 0.15881 0.56091 1.08363 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00019590 RMS(Int)= 0.00000003 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 12.20007 -0.00078 -0.00000 0.00000 0.00000 12.20007 R2 11.19180 -0.00023 0.00001 -0.00036 -0.00035 11.19145 R3 1.82235 -0.00020 -0.00000 -0.00000 -0.00000 1.82234 R4 1.82238 -0.00000 -0.00000 -0.00000 -0.00000 1.82237 A1 1.81067 -0.00000 0.00000 -0.00000 -0.00000 1.81067 A2 2.09069 -0.00030 -0.00000 0.00025 0.00024 2.09093 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 0.000027 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-3.390362D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.456 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9224 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7438 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.7878 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978604 RMS(Int)= 0.00474079 Iteration 2 RMS(Cart)= 0.00002320 RMS(Int)= 0.00474073 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474073 Iteration 1 RMS(Cart)= 0.00220026 RMS(Int)= 0.00106678 Iteration 2 RMS(Cart)= 0.00049510 RMS(Int)= 0.00115610 Iteration 3 RMS(Cart)= 0.00011146 RMS(Int)= 0.00119833 Iteration 4 RMS(Cart)= 0.00002509 RMS(Int)= 0.00120878 Iteration 5 RMS(Cart)= 0.00000565 RMS(Int)= 0.00121118 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00121172 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115728 -0.000000 -2.617661 2 8 0 -0.234780 0.000000 3.851243 3 1 0 0.539540 0.000000 3.272289 4 1 0 -0.979214 -0.000000 3.238211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.470000 0.000000 3 H 5.926288 0.966830 0.000000 4 H 5.919193 0.964361 1.519137 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5751133 1.0354859 1.0330244 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2780121403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2774032862 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004295 0.000000 -0.009278 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769532259 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016881 -0.000000000 0.001004302 2 8 0.002027228 -0.000000000 -0.002394727 3 1 -0.002067336 0.000000000 0.001439065 4 1 0.000056988 0.000000000 -0.000048640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394727 RMS 0.001197347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002445532 RMS 0.001021168 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 0.11627 R2 -0.05285 0.07398 R3 0.23462 -0.10724 0.88194 R4 -0.03562 0.01902 0.02460 0.56126 A1 0.00622 -0.00545 0.04627 -0.00227 0.16141 A2 -0.16755 0.14555 -0.37456 0.02177 -0.01581 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37993 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01561 0.15881 0.56092 1.08533 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.16615555D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00873989 RMS(Int)= 0.00004534 Iteration 2 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000145 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 12.22653 -0.00112 0.00000 0.00000 -0.00000 12.22653 R2 11.19906 0.00011 0.00000 0.01735 0.01735 11.21641 R3 1.82704 -0.00245 0.00000 -0.00472 -0.00472 1.82233 R4 1.82238 -0.00001 0.00000 -0.00002 -0.00002 1.82236 A1 1.81067 -0.00013 0.00000 0.00013 0.00013 1.81080 A2 2.10202 0.00019 0.00000 -0.00992 -0.00991 2.09211 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015835 0.001800 NO RMS Displacement 0.008736 0.001200 NO Predicted change in Energy=-5.826892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.118006 -0.000000 -2.618140 2 8 0 -0.237099 -0.000000 3.850763 3 1 0 0.540674 0.000000 3.280668 4 1 0 -0.975751 0.000000 3.230791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.470000 0.000000 3 H 5.935470 0.964334 0.000000 4 H 5.911490 0.964350 1.517245 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.7053396 1.0354577 1.0330028 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2894563852 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2888475483 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003650 -0.000000 -0.000794 Rot= 1.000000 -0.000000 -0.000037 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769538100 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016358 0.000000000 0.001003731 2 8 0.000069124 0.000000000 -0.001024502 3 1 -0.000055487 -0.000000000 0.000020036 4 1 0.000002721 -0.000000000 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024502 RMS 0.000414891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777555 RMS 0.000334536 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= -5.84D-06 DEPred=-5.83D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D-01 6.1594D-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 0.11507 R2 -0.05204 0.07354 R3 0.22923 -0.10431 0.86267 R4 -0.03570 0.01909 0.02412 0.56126 A1 0.00593 -0.00530 0.04529 -0.00230 0.16136 A2 -0.16557 0.14414 -0.36525 0.02190 -0.01529 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.37674 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01589 0.15881 0.56091 1.06003 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00018166 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 12.22653 -0.00078 -0.00000 0.00000 0.00000 12.22653 R2 11.21641 -0.00022 0.00000 -0.00033 -0.00033 11.21608 R3 1.82233 -0.00019 -0.00000 -0.00000 -0.00000 1.82233 R4 1.82236 -0.00000 -0.00000 -0.00000 -0.00000 1.82236 A1 1.81080 -0.00000 0.00000 -0.00000 -0.00000 1.81080 A2 2.09211 -0.00030 -0.00000 0.00023 0.00023 2.09234 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 0.000025 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.869441D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.47 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9355 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9644 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7514 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.8693 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978596 RMS(Int)= 0.00474197 Iteration 2 RMS(Cart)= 0.00002321 RMS(Int)= 0.00474191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474191 Iteration 1 RMS(Cart)= 0.00220134 RMS(Int)= 0.00106758 Iteration 2 RMS(Cart)= 0.00049559 RMS(Int)= 0.00115700 Iteration 3 RMS(Cart)= 0.00011162 RMS(Int)= 0.00119930 Iteration 4 RMS(Cart)= 0.00002514 RMS(Int)= 0.00120977 Iteration 5 RMS(Cart)= 0.00000566 RMS(Int)= 0.00121218 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00121272 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115293 0.000000 -2.628180 2 8 0 -0.234488 0.000000 3.854724 3 1 0 0.539229 -0.000000 3.274972 4 1 0 -0.979630 -0.000000 3.242567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.484000 0.000000 3 H 5.939327 0.966825 0.000000 4 H 5.934033 0.964351 1.519205 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5360306 1.0309770 1.0285367 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2469115503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2463032038 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004283 0.000000 -0.009282 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769505808 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016885 -0.000000000 0.000996995 2 8 0.002024649 -0.000000000 -0.002389738 3 1 -0.002064341 0.000000000 0.001441661 4 1 0.000056577 0.000000000 -0.000048917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389738 RMS 0.001195471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002442989 RMS 0.001019664 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 0.11507 R2 -0.05204 0.07354 R3 0.22923 -0.10431 0.86267 R4 -0.03570 0.01909 0.02412 0.56126 A1 0.00593 -0.00530 0.04529 -0.00230 0.16136 A2 -0.16557 0.14414 -0.36525 0.02190 -0.01529 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.37674 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01598 0.15882 0.56092 1.06170 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17052597D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00859107 RMS(Int)= 0.00004374 Iteration 2 RMS(Cart)= 0.00004188 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.25298 -0.00111 0.00000 0.00000 -0.00000 12.25298 R2 11.22370 0.00012 0.00000 0.01707 0.01708 11.24078 R3 1.82703 -0.00244 0.00000 -0.00473 -0.00473 1.82231 R4 1.82236 -0.00001 0.00000 -0.00002 -0.00002 1.82234 A1 1.81080 -0.00013 0.00000 0.00013 0.00013 1.81094 A2 2.10343 0.00019 0.00000 -0.00973 -0.00972 2.09371 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.015583 0.001800 NO RMS Displacement 0.008587 0.001200 NO Predicted change in Energy=-5.849064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117526 0.000000 -2.628656 2 8 0 -0.236752 0.000000 3.854248 3 1 0 0.540323 -0.000000 3.283218 4 1 0 -0.976227 -0.000000 3.235272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.484000 0.000000 3 H 5.948363 0.964324 0.000000 4 H 5.926468 0.964341 1.517308 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6622178 1.0309493 1.0285154 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2583842640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2577759347 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003572 -0.000000 -0.000788 Rot= 1.000000 -0.000000 -0.000037 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769511671 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016394 -0.000000000 0.000996425 2 8 0.000063068 -0.000000000 -0.001014559 3 1 -0.000049145 0.000000000 0.000017431 4 1 0.000002471 0.000000000 0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014559 RMS 0.000411214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771668 RMS 0.000331873 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= -5.86D-06 DEPred=-5.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0628D-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 0.11401 R2 -0.05133 0.07316 R3 0.22449 -0.10178 0.84567 R4 -0.03578 0.01916 0.02369 0.56125 A1 0.00567 -0.00517 0.04442 -0.00232 0.16132 A2 -0.16383 0.14291 -0.35701 0.02202 -0.01484 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37392 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01623 0.15881 0.56092 1.03925 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00016554 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 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 12.25298 -0.00077 -0.00000 0.00000 0.00000 12.25298 R2 11.24078 -0.00022 0.00000 -0.00030 -0.00030 11.24048 R3 1.82231 -0.00018 -0.00000 -0.00000 -0.00000 1.82231 R4 1.82234 -0.00000 -0.00000 -0.00000 -0.00000 1.82234 A1 1.81094 -0.00000 0.00000 -0.00000 -0.00000 1.81093 A2 2.09371 -0.00030 -0.00000 0.00021 0.00021 2.09391 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-2.338754D-09 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) 5.9484 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.759 -DE/DX = 0.0 ! ! A2 A(1,3,2) 119.9606 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978570 RMS(Int)= 0.00474334 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00474328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474328 Iteration 1 RMS(Cart)= 0.00220255 RMS(Int)= 0.00106851 Iteration 2 RMS(Cart)= 0.00049615 RMS(Int)= 0.00115804 Iteration 3 RMS(Cart)= 0.00011181 RMS(Int)= 0.00120042 Iteration 4 RMS(Cart)= 0.00002520 RMS(Int)= 0.00121092 Iteration 5 RMS(Cart)= 0.00000568 RMS(Int)= 0.00121333 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00121387 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114821 0.000000 -2.638699 2 8 0 -0.234147 0.000000 3.858205 3 1 0 0.538876 -0.000000 3.277535 4 1 0 -0.980090 -0.000000 3.247040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.498000 0.000000 3 H 5.952239 0.966821 0.000000 4 H 5.949001 0.964341 1.519273 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4976361 1.0264975 1.0240782 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2159452175 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2153373702 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004270 -0.000000 -0.009286 Rot= 1.000000 -0.000000 0.000034 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769479548 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016907 -0.000000000 0.000989635 2 8 0.002022234 -0.000000000 -0.002385410 3 1 -0.002061474 0.000000000 0.001445007 4 1 0.000056147 0.000000000 -0.000049231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385410 RMS 0.001193823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440835 RMS 0.001018334 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 0.11401 R2 -0.05133 0.07316 R3 0.22449 -0.10178 0.84567 R4 -0.03578 0.01916 0.02369 0.56125 A1 0.00567 -0.00517 0.04442 -0.00232 0.16132 A2 -0.16383 0.14291 -0.35701 0.02202 -0.01484 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37392 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01632 0.15882 0.56093 1.04089 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17560992D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00846350 RMS(Int)= 0.00004240 Iteration 2 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.27944 -0.00111 0.00000 0.00000 0.00000 12.27944 R2 11.24810 0.00012 0.00000 0.01683 0.01684 11.26494 R3 1.82703 -0.00244 0.00000 -0.00474 -0.00474 1.82229 R4 1.82234 -0.00001 0.00000 -0.00002 -0.00002 1.82232 A1 1.81093 -0.00013 0.00000 0.00013 0.00013 1.81107 A2 2.10500 0.00019 0.00000 -0.00957 -0.00956 2.09544 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002242 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.015367 0.001800 NO RMS Displacement 0.008460 0.001200 NO Predicted change in Energy=-5.874752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.117015 -0.000000 -2.639171 2 8 0 -0.236364 0.000000 3.857733 3 1 0 0.539938 0.000000 3.285667 4 1 0 -0.976741 -0.000000 3.239853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.498000 0.000000 3 H 5.961149 0.964314 0.000000 4 H 5.941554 0.964330 1.517370 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.6194457 1.0264702 1.0240572 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.2274491525 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.2268413222 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003505 -0.000000 -0.000782 Rot= 1.000000 -0.000000 -0.000037 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769485436 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016442 -0.000000000 0.000989072 2 8 0.000056924 -0.000000000 -0.001004602 3 1 -0.000042698 0.000000000 0.000014863 4 1 0.000002216 0.000000000 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004602 RMS 0.000407538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765779 RMS 0.000329227 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= -5.89D-06 DEPred=-5.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9801D-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 0.11310 R2 -0.05072 0.07285 R3 0.22040 -0.09964 0.83094 R4 -0.03585 0.01922 0.02330 0.56125 A1 0.00544 -0.00506 0.04367 -0.00234 0.16128 A2 -0.16233 0.14185 -0.34988 0.02213 -0.01445 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37149 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01654 0.15882 0.56093 1.02131 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00014813 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 12.27944 -0.00077 -0.00000 0.00000 0.00000 12.27944 R2 11.26494 -0.00022 -0.00000 -0.00027 -0.00027 11.26467 R3 1.82229 -0.00018 0.00000 -0.00000 0.00000 1.82229 R4 1.82232 -0.00000 0.00000 -0.00000 -0.00000 1.82232 A1 1.81107 -0.00000 -0.00000 -0.00000 -0.00000 1.81106 A2 2.09544 -0.00030 0.00000 0.00018 0.00018 2.09562 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 0.000019 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.827413D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.498 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9611 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7665 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.0598 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978529 RMS(Int)= 0.00474486 Iteration 2 RMS(Cart)= 0.00002322 RMS(Int)= 0.00474480 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474480 Iteration 1 RMS(Cart)= 0.00220387 RMS(Int)= 0.00106954 Iteration 2 RMS(Cart)= 0.00049677 RMS(Int)= 0.00115920 Iteration 3 RMS(Cart)= 0.00011202 RMS(Int)= 0.00120166 Iteration 4 RMS(Cart)= 0.00002526 RMS(Int)= 0.00121219 Iteration 5 RMS(Cart)= 0.00000570 RMS(Int)= 0.00121461 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00121516 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114320 0.000000 -2.649217 2 8 0 -0.233765 0.000000 3.861688 3 1 0 0.538489 -0.000000 3.279999 4 1 0 -0.980586 -0.000000 3.251612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.512000 0.000000 3 H 5.965045 0.966818 0.000000 4 H 5.964076 0.964331 1.519340 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4600524 1.0220472 1.0196485 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1851119762 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1845046196 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004256 0.000000 -0.009291 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769453478 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016942 -0.000000000 0.000982225 2 8 0.002020049 -0.000000000 -0.002381678 3 1 -0.002058812 0.000000000 0.001449032 4 1 0.000055705 0.000000000 -0.000049579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381678 RMS 0.001192407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439109 RMS 0.001017188 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 0.11310 R2 -0.05072 0.07285 R3 0.22040 -0.09964 0.83094 R4 -0.03585 0.01922 0.02330 0.56125 A1 0.00544 -0.00506 0.04367 -0.00234 0.16128 A2 -0.16233 0.14185 -0.34988 0.02213 -0.01445 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37149 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01663 0.15882 0.56094 1.02291 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18130662D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00835751 RMS(Int)= 0.00004130 Iteration 2 RMS(Cart)= 0.00003964 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.30590 -0.00111 0.00000 0.00000 0.00000 12.30590 R2 11.27230 0.00012 0.00000 0.01664 0.01664 11.28894 R3 1.82702 -0.00244 0.00000 -0.00475 -0.00475 1.82227 R4 1.82232 -0.00001 0.00000 -0.00002 -0.00002 1.82230 A1 1.81107 -0.00013 0.00000 0.00013 0.00013 1.81120 A2 2.10671 0.00019 0.00000 -0.00943 -0.00943 2.09728 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002241 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.015188 0.001800 NO RMS Displacement 0.008354 0.001200 NO Predicted change in Energy=-5.903455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.116481 0.000000 -2.649686 2 8 0 -0.235941 0.000000 3.861218 3 1 0 0.539524 -0.000000 3.288036 4 1 0 -0.977284 -0.000000 3.244514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.512000 0.000000 3 H 5.973850 0.964305 0.000000 4 H 5.956725 0.964320 1.517432 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5772160 1.0220202 1.0196278 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1966492515 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1960419119 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003448 -0.000000 -0.000777 Rot= 1.000000 -0.000000 -0.000036 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769459393 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016500 -0.000000000 0.000981685 2 8 0.000050837 -0.000000000 -0.000994687 3 1 -0.000036301 0.000000000 0.000012377 4 1 0.000001964 0.000000000 0.000000625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994687 RMS 0.000403881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759893 RMS 0.000326606 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= -5.92D-06 DEPred=-5.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9115D-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 0.11233 R2 -0.05022 0.07260 R3 0.21696 -0.09788 0.81844 R4 -0.03591 0.01927 0.02296 0.56125 A1 0.00526 -0.00497 0.04302 -0.00236 0.16125 A2 -0.16106 0.14097 -0.34387 0.02222 -0.01412 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36943 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01682 0.15882 0.56093 1.00616 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00012999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.30590 -0.00076 -0.00000 0.00000 0.00000 12.30590 R2 11.28894 -0.00022 -0.00000 -0.00023 -0.00024 11.28870 R3 1.82227 -0.00017 0.00000 -0.00000 0.00000 1.82227 R4 1.82230 -0.00000 0.00000 -0.00000 -0.00000 1.82230 A1 1.81120 -0.00000 -0.00000 -0.00000 -0.00000 1.81120 A2 2.09728 -0.00030 0.00000 0.00016 0.00016 2.09744 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.360855D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.512 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9739 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.774 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.1653 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978476 RMS(Int)= 0.00474650 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00474644 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474644 Iteration 1 RMS(Cart)= 0.00220527 RMS(Int)= 0.00107066 Iteration 2 RMS(Cart)= 0.00049743 RMS(Int)= 0.00116045 Iteration 3 RMS(Cart)= 0.00011225 RMS(Int)= 0.00120301 Iteration 4 RMS(Cart)= 0.00002533 RMS(Int)= 0.00121357 Iteration 5 RMS(Cart)= 0.00000572 RMS(Int)= 0.00121600 Iteration 6 RMS(Cart)= 0.00000129 RMS(Int)= 0.00121655 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113795 -0.000000 -2.659735 2 8 0 -0.233349 -0.000000 3.865170 3 1 0 0.538073 0.000000 3.282384 4 1 0 -0.981110 0.000000 3.256263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.526000 0.000000 3 H 5.977767 0.966816 0.000000 4 H 5.979236 0.964321 1.519408 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4233831 1.0176256 1.0152475 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1544106730 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1538037990 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004241 -0.000000 -0.009296 Rot= 1.000000 -0.000000 0.000034 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769427598 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016987 0.000000000 0.000974779 2 8 0.002018163 0.000000000 -0.002378485 3 1 -0.002056434 -0.000000000 0.001453660 4 1 0.000055258 -0.000000000 -0.000049955 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378485 RMS 0.001191227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437852 RMS 0.001016236 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 0.11233 R2 -0.05022 0.07260 R3 0.21696 -0.09788 0.81844 R4 -0.03591 0.01927 0.02296 0.56125 A1 0.00526 -0.00497 0.04302 -0.00236 0.16125 A2 -0.16106 0.14097 -0.34387 0.02222 -0.01412 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36943 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01691 0.15883 0.56095 1.00773 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.18748266D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827259 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.33235 -0.00110 0.00000 0.00000 0.00000 12.33235 R2 11.29634 0.00013 0.00000 0.01648 0.01648 11.31282 R3 1.82702 -0.00244 0.00000 -0.00476 -0.00476 1.82226 R4 1.82230 -0.00001 0.00000 -0.00002 -0.00002 1.82228 A1 1.81120 -0.00013 0.00000 0.00013 0.00013 1.81133 A2 2.10852 0.00019 0.00000 -0.00932 -0.00932 2.09920 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.015044 0.001800 NO RMS Displacement 0.008269 0.001200 NO Predicted change in Energy=-5.934511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115929 0.000000 -2.660201 2 8 0 -0.235494 0.000000 3.864704 3 1 0 0.539089 -0.000000 3.290345 4 1 0 -0.977848 -0.000000 3.249234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.526000 0.000000 3 H 5.986488 0.964296 0.000000 4 H 5.971961 0.964309 1.517494 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.5356714 1.0175991 1.0152271 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1659826400 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1653757828 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003401 0.000000 -0.000772 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769433544 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016563 -0.000000000 0.000974271 2 8 0.000044978 -0.000000000 -0.000984903 3 1 -0.000030133 0.000000000 0.000010055 4 1 0.000001718 0.000000000 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984903 RMS 0.000400265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754026 RMS 0.000324017 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= -5.95D-06 DEPred=-5.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8564D-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 0.11171 R2 -0.04983 0.07242 R3 0.21415 -0.09649 0.80806 R4 -0.03596 0.01931 0.02266 0.56124 A1 0.00510 -0.00490 0.04249 -0.00238 0.16122 A2 -0.16004 0.14026 -0.33893 0.02229 -0.01384 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36776 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01707 0.15882 0.56094 0.99368 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00011124 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.33235 -0.00075 -0.00000 0.00000 0.00000 12.33235 R2 11.31282 -0.00022 -0.00001 -0.00020 -0.00020 11.31262 R3 1.82226 -0.00016 0.00000 -0.00000 0.00000 1.82226 R4 1.82228 -0.00000 0.00000 -0.00000 -0.00000 1.82228 A1 1.81133 -0.00000 -0.00000 -0.00000 -0.00000 1.81132 A2 2.09920 -0.00030 0.00000 0.00014 0.00014 2.09934 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-9.538483D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.526 -DE/DX = -0.0008 ! ! R2 R(1,3) 5.9865 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7814 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.2756 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978413 RMS(Int)= 0.00474824 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00474818 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474818 Iteration 1 RMS(Cart)= 0.00220674 RMS(Int)= 0.00107184 Iteration 2 RMS(Cart)= 0.00049813 RMS(Int)= 0.00116178 Iteration 3 RMS(Cart)= 0.00011249 RMS(Int)= 0.00120444 Iteration 4 RMS(Cart)= 0.00002541 RMS(Int)= 0.00121503 Iteration 5 RMS(Cart)= 0.00000574 RMS(Int)= 0.00121747 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00121802 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113253 -0.000000 -2.670253 2 8 0 -0.232909 -0.000000 3.868653 3 1 0 0.537635 0.000000 3.284709 4 1 0 -0.981655 0.000000 3.260973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.540000 0.000000 3 H 5.990427 0.966814 0.000000 4 H 5.994461 0.964310 1.519476 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.3877190 1.0132327 1.0108748 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1238404528 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1232340533 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004227 -0.000000 -0.009302 Rot= 1.000000 -0.000000 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769401908 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017040 0.000000000 0.000967311 2 8 0.002016594 0.000000000 -0.002375745 3 1 -0.002054368 -0.000000000 0.001458785 4 1 0.000054814 -0.000000000 -0.000050352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375745 RMS 0.001190267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437051 RMS 0.001015468 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 0.11171 R2 -0.04983 0.07242 R3 0.21415 -0.09649 0.80806 R4 -0.03596 0.01931 0.02266 0.56124 A1 0.00510 -0.00490 0.04249 -0.00238 0.16122 A2 -0.16004 0.14026 -0.33893 0.02229 -0.01384 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36776 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01716 0.15883 0.56095 0.99523 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.19403899D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00820821 RMS(Int)= 0.00003977 Iteration 2 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.35881 -0.00110 0.00000 0.00000 0.00000 12.35881 R2 11.32027 0.00013 0.00000 0.01635 0.01636 11.33662 R3 1.82701 -0.00244 0.00000 -0.00478 -0.00477 1.82224 R4 1.82228 -0.00001 0.00000 -0.00002 -0.00002 1.82226 A1 1.81133 -0.00013 0.00000 0.00013 0.00013 1.81146 A2 2.11042 0.00020 0.00000 -0.00924 -0.00924 2.10119 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.014936 0.001800 NO RMS Displacement 0.008205 0.001200 NO Predicted change in Energy=-5.967428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.115364 -0.000000 -2.670716 2 8 0 -0.235029 -0.000000 3.868189 3 1 0 0.538638 0.000000 3.292612 4 1 0 -0.978426 0.000000 3.253996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.540000 0.000000 3 H 5.999083 0.964288 0.000000 4 H 5.987243 0.964299 1.517556 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4949739 1.0132066 1.0108547 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1354481128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1348417301 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003364 -0.000000 -0.000767 Rot= 1.000000 -0.000000 -0.000036 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769407887 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016629 0.000000000 0.000966832 2 8 0.000039390 0.000000000 -0.000975267 3 1 -0.000024239 -0.000000000 0.000007908 4 1 0.000001478 -0.000000000 0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975267 RMS 0.000396694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748178 RMS 0.000321458 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= -5.98D-06 DEPred=-5.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8147D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11123 R2 -0.04953 0.07229 R3 0.21194 -0.09544 0.79970 R4 -0.03600 0.01935 0.02241 0.56124 A1 0.00498 -0.00485 0.04205 -0.00239 0.16120 A2 -0.15923 0.13972 -0.33503 0.02236 -0.01363 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36644 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01728 0.15882 0.56095 0.98374 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00009214 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.35881 -0.00075 -0.00000 0.00000 0.00000 12.35881 R2 11.33662 -0.00022 -0.00001 -0.00016 -0.00017 11.33646 R3 1.82224 -0.00016 0.00000 -0.00000 0.00000 1.82224 R4 1.82226 -0.00000 0.00000 -0.00000 -0.00000 1.82226 A1 1.81146 -0.00000 -0.00000 -0.00000 -0.00000 1.81145 A2 2.10119 -0.00030 0.00000 0.00011 0.00011 2.10130 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 0.000156 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.130404D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.54 -DE/DX = -0.0007 ! ! R2 R(1,3) 5.9991 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7888 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.3891 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978343 RMS(Int)= 0.00475005 Iteration 2 RMS(Cart)= 0.00002324 RMS(Int)= 0.00474999 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474999 Iteration 1 RMS(Cart)= 0.00220826 RMS(Int)= 0.00107306 Iteration 2 RMS(Cart)= 0.00049885 RMS(Int)= 0.00116315 Iteration 3 RMS(Cart)= 0.00011274 RMS(Int)= 0.00120592 Iteration 4 RMS(Cart)= 0.00002548 RMS(Int)= 0.00121655 Iteration 5 RMS(Cart)= 0.00000576 RMS(Int)= 0.00121900 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00121955 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112698 -0.000000 -2.680771 2 8 0 -0.232452 -0.000000 3.872135 3 1 0 0.537182 0.000000 3.286993 4 1 0 -0.982213 0.000000 3.265725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.554000 0.000000 3 H 6.003045 0.966813 0.000000 4 H 6.009731 0.964300 1.519544 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3531195 1.0088681 1.0065302 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0934007194 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0927947865 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004212 -0.000000 -0.009308 Rot= 1.000000 -0.000000 0.000033 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769376410 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017100 0.000000000 0.000959833 2 8 0.002015315 0.000000000 -0.002373348 3 1 -0.002052599 -0.000000000 0.001464294 4 1 0.000054384 -0.000000000 -0.000050779 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373348 RMS 0.001189492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436645 RMS 0.001014862 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 0.11123 R2 -0.04953 0.07229 R3 0.21194 -0.09544 0.79970 R4 -0.03600 0.01935 0.02241 0.56124 A1 0.00498 -0.00485 0.04205 -0.00239 0.16120 A2 -0.15923 0.13972 -0.33503 0.02236 -0.01363 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36644 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01737 0.15883 0.56096 0.98528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20095217D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00816433 RMS(Int)= 0.00003933 Iteration 2 RMS(Cart)= 0.00003785 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.38526 -0.00109 0.00000 0.00000 0.00000 12.38526 R2 11.34411 0.00013 0.00000 0.01627 0.01627 11.36038 R3 1.82701 -0.00244 0.00000 -0.00479 -0.00479 1.82222 R4 1.82226 -0.00001 0.00000 -0.00002 -0.00002 1.82224 A1 1.81145 -0.00013 0.00000 0.00013 0.00013 1.81158 A2 2.11238 0.00020 0.00000 -0.00918 -0.00918 2.10320 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.014862 0.001800 NO RMS Displacement 0.008161 0.001200 NO Predicted change in Energy=-6.002093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114793 -0.000000 -2.681231 2 8 0 -0.234556 -0.000000 3.871675 3 1 0 0.538178 0.000000 3.294857 4 1 0 -0.979011 0.000000 3.258781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.554000 0.000000 3 H 6.011656 0.964279 0.000000 4 H 6.002551 0.964288 1.517617 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.4553230 1.0088423 1.0065105 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.1050451408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.1044392246 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003337 -0.000000 -0.000762 Rot= 1.000000 -0.000000 -0.000035 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769382423 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016697 0.000000000 0.000959368 2 8 0.000034005 0.000000000 -0.000965734 3 1 -0.000018546 -0.000000000 0.000005878 4 1 0.000001237 -0.000000000 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965734 RMS 0.000393154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742328 RMS 0.000318919 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= -6.01D-06 DEPred=-6.00D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7861D-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 0.11088 R2 -0.04932 0.07222 R3 0.21032 -0.09471 0.79326 R4 -0.03604 0.01938 0.02220 0.56124 A1 0.00489 -0.00481 0.04171 -0.00241 0.16118 A2 -0.15864 0.13934 -0.33214 0.02241 -0.01347 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36548 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01746 0.15883 0.56095 0.97624 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00046. Iteration 1 RMS(Cart)= 0.00007327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 12.38526 -0.00074 -0.00000 0.00000 0.00000 12.38526 R2 11.36038 -0.00022 -0.00001 -0.00013 -0.00013 11.36025 R3 1.82222 -0.00015 0.00000 -0.00000 0.00000 1.82223 R4 1.82224 -0.00000 0.00000 -0.00000 -0.00000 1.82224 A1 1.81158 -0.00000 -0.00000 -0.00000 -0.00000 1.81158 A2 2.10320 -0.00030 0.00000 0.00009 0.00009 2.10329 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 0.000008 0.000300 YES Maximum Displacement 0.000124 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-3.407625D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.554 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0117 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0002 ! ! R4 R(2,4) 0.9643 -DE/DX = 0.0 ! ! A1 A(3,2,4) 103.7961 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.5044 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978268 RMS(Int)= 0.00475189 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00475183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475183 Iteration 1 RMS(Cart)= 0.00220980 RMS(Int)= 0.00107432 Iteration 2 RMS(Cart)= 0.00049959 RMS(Int)= 0.00116456 Iteration 3 RMS(Cart)= 0.00011299 RMS(Int)= 0.00120743 Iteration 4 RMS(Cart)= 0.00002556 RMS(Int)= 0.00121810 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00122056 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122112 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112136 -0.000000 -2.691290 2 8 0 -0.231986 -0.000000 3.875617 3 1 0 0.536718 0.000000 3.289255 4 1 0 -0.982778 0.000000 3.270501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.568000 0.000000 3 H 6.015640 0.966813 0.000000 4 H 6.025028 0.964289 1.519612 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3196085 1.0045315 1.0022135 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0630910032 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0624855292 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004197 -0.000000 -0.009313 Rot= 1.000000 -0.000000 0.000033 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769351103 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017167 0.000000000 0.000952369 2 8 0.002014276 0.000000000 -0.002371173 3 1 -0.002051094 -0.000000000 0.001470070 4 1 0.000053985 -0.000000000 -0.000051266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002371173 RMS 0.001188862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436555 RMS 0.001014391 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 0.11088 R2 -0.04932 0.07222 R3 0.21032 -0.09471 0.79326 R4 -0.03604 0.01938 0.02220 0.56124 A1 0.00489 -0.00481 0.04171 -0.00241 0.16118 A2 -0.15864 0.13934 -0.33214 0.02241 -0.01347 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36548 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01755 0.15883 0.56097 0.97776 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20822210D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814099 RMS(Int)= 0.00003909 Iteration 2 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.41172 -0.00109 0.00000 0.00000 0.00000 12.41172 R2 11.36791 0.00014 0.00000 0.01622 0.01622 11.38414 R3 1.82701 -0.00244 0.00000 -0.00480 -0.00480 1.82221 R4 1.82224 -0.00001 0.00000 -0.00002 -0.00002 1.82222 A1 1.81158 -0.00013 0.00000 0.00013 0.00013 1.81171 A2 2.11436 0.00020 0.00000 -0.00915 -0.00915 2.10521 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.014823 0.001800 NO RMS Displacement 0.008138 0.001200 NO Predicted change in Energy=-6.038507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.114221 -0.000000 -2.691747 2 8 0 -0.234080 -0.000000 3.875159 3 1 0 0.537714 0.000000 3.297099 4 1 0 -0.979595 0.000000 3.263571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.568000 0.000000 3 H 6.024226 0.964271 0.000000 4 H 6.017864 0.964278 1.517679 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.4168946 1.0045062 1.0021941 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0747732216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0741677642 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003320 0.000000 -0.000757 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769357152 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016765 0.000000000 0.000951892 2 8 0.000028755 0.000000000 -0.000956275 3 1 -0.000012979 -0.000000000 0.000003921 4 1 0.000000989 -0.000000000 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956275 RMS 0.000389642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000736478 RMS 0.000316397 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= -6.05D-06 DEPred=-6.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7707D-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 0.11066 R2 -0.04920 0.07220 R3 0.20926 -0.09430 0.78867 R4 -0.03606 0.01941 0.02203 0.56124 A1 0.00484 -0.00479 0.04147 -0.00242 0.16117 A2 -0.15827 0.13911 -0.33021 0.02245 -0.01336 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36485 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01759 0.15883 0.56096 0.97109 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00053. Iteration 1 RMS(Cart)= 0.00005473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 12.41172 -0.00074 -0.00000 0.00000 0.00000 12.41172 R2 11.38414 -0.00021 -0.00001 -0.00009 -0.00010 11.38404 R3 1.82221 -0.00014 0.00000 -0.00000 0.00000 1.82221 R4 1.82222 -0.00000 0.00000 -0.00000 -0.00000 1.82222 A1 1.81171 -0.00000 -0.00000 -0.00000 -0.00000 1.81171 A2 2.10521 -0.00030 0.00000 0.00006 0.00007 2.10528 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 0.000093 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.347773D-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) 6.0242 -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) 103.8035 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.6199 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978191 RMS(Int)= 0.00475375 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00475369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475369 Iteration 1 RMS(Cart)= 0.00221134 RMS(Int)= 0.00107558 Iteration 2 RMS(Cart)= 0.00050033 RMS(Int)= 0.00116598 Iteration 3 RMS(Cart)= 0.00011325 RMS(Int)= 0.00120896 Iteration 4 RMS(Cart)= 0.00002564 RMS(Int)= 0.00121966 Iteration 5 RMS(Cart)= 0.00000580 RMS(Int)= 0.00122213 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122269 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111573 0.000000 -2.701809 2 8 0 -0.231518 0.000000 3.879098 3 1 0 0.536251 -0.000000 3.291512 4 1 0 -0.983342 -0.000000 3.275281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.582000 0.000000 3 H 6.028232 0.966813 0.000000 4 H 6.040330 0.964279 1.519680 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.2872442 1.0002228 0.9979245 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0329111643 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0323061415 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004183 0.000000 -0.009319 Rot= 1.000000 0.000000 0.000032 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769325987 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017238 -0.000000000 0.000944936 2 8 0.002013375 -0.000000000 -0.002369096 3 1 -0.002049757 0.000000000 0.001475974 4 1 0.000053620 0.000000000 -0.000051813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002369096 RMS 0.001188313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436646 RMS 0.001014002 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 0.11066 R2 -0.04920 0.07220 R3 0.20926 -0.09430 0.78867 R4 -0.03606 0.01941 0.02203 0.56124 A1 0.00484 -0.00479 0.04147 -0.00242 0.16117 A2 -0.15827 0.13911 -0.33021 0.02245 -0.01336 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36485 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01768 0.15883 0.56097 0.97259 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21572584D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00813750 RMS(Int)= 0.00003905 Iteration 2 RMS(Cart)= 0.00003762 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.43818 -0.00109 0.00000 0.00000 0.00000 12.43818 R2 11.39171 0.00014 0.00000 0.01621 0.01621 11.40792 R3 1.82701 -0.00244 0.00000 -0.00482 -0.00482 1.82219 R4 1.82222 -0.00001 0.00000 -0.00002 -0.00002 1.82220 A1 1.81171 -0.00013 0.00000 0.00013 0.00013 1.81184 A2 2.11635 0.00020 0.00000 -0.00915 -0.00914 2.10721 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.014818 0.001800 NO RMS Displacement 0.008134 0.001200 NO Predicted change in Energy=-6.076058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113652 0.000000 -2.702264 2 8 0 -0.233610 0.000000 3.878643 3 1 0 0.537252 -0.000000 3.299354 4 1 0 -0.980172 -0.000000 3.268349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.582000 0.000000 3 H 6.036811 0.964264 0.000000 4 H 6.033165 0.964267 1.517740 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.3797056 1.0001978 0.9979054 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0446314353 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0440264291 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003313 0.000000 -0.000753 Rot= 1.000000 0.000000 -0.000035 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769332074 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016834 -0.000000000 0.000944433 2 8 0.000023625 -0.000000000 -0.000946883 3 1 -0.000007548 0.000000000 0.000002028 4 1 0.000000757 0.000000000 0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946883 RMS 0.000386161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000730667 RMS 0.000313907 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= -6.09D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7679D-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 0.11057 R2 -0.04917 0.07223 R3 0.20876 -0.09418 0.78588 R4 -0.03608 0.01942 0.02191 0.56124 A1 0.00481 -0.00479 0.04133 -0.00242 0.16116 A2 -0.15810 0.13902 -0.32924 0.02248 -0.01331 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36456 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01768 0.15883 0.56097 0.96821 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00003576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 12.43818 -0.00073 -0.00000 0.00000 0.00000 12.43818 R2 11.40792 -0.00021 -0.00001 -0.00006 -0.00007 11.40785 R3 1.82219 -0.00014 0.00000 -0.00000 0.00000 1.82220 R4 1.82220 -0.00000 0.00000 -0.00000 -0.00000 1.82220 A1 1.81184 -0.00000 -0.00000 -0.00000 -0.00000 1.81184 A2 2.10721 -0.00030 0.00001 0.00004 0.00004 2.10726 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 0.000061 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-8.530799D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.582 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0368 -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) 103.8107 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.7344 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978114 RMS(Int)= 0.00475559 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00475553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475553 Iteration 1 RMS(Cart)= 0.00221288 RMS(Int)= 0.00107683 Iteration 2 RMS(Cart)= 0.00050106 RMS(Int)= 0.00116738 Iteration 3 RMS(Cart)= 0.00011350 RMS(Int)= 0.00121047 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00122121 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122369 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122425 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111014 -0.000000 -2.712329 2 8 0 -0.231056 0.000000 3.882578 3 1 0 0.535787 -0.000000 3.293784 4 1 0 -0.983899 -0.000000 3.280049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.596000 0.000000 3 H 6.040840 0.966812 0.000000 4 H 6.055620 0.964269 1.519748 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.2561383 0.9959417 0.9936628 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0028614554 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0022568765 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004168 -0.000000 -0.009325 Rot= 1.000000 -0.000000 0.000032 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769301063 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017311 -0.000000000 0.000937536 2 8 0.002012470 -0.000000000 -0.002366995 3 1 -0.002048419 0.000000000 0.001481838 4 1 0.000053260 0.000000000 -0.000052379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366995 RMS 0.001187765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436718 RMS 0.001013616 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 0.11057 R2 -0.04917 0.07223 R3 0.20876 -0.09418 0.78588 R4 -0.03608 0.01942 0.02191 0.56124 A1 0.00481 -0.00479 0.04133 -0.00242 0.16116 A2 -0.15810 0.13902 -0.32924 0.02248 -0.01331 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36456 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01778 0.15884 0.56098 0.96971 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22323735D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00815287 RMS(Int)= 0.00003921 Iteration 2 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.46463 -0.00108 0.00000 0.00000 0.00000 12.46463 R2 11.41553 0.00014 0.00000 0.01623 0.01624 11.43177 R3 1.82701 -0.00244 0.00000 -0.00483 -0.00483 1.82218 R4 1.82220 -0.00001 0.00000 -0.00002 -0.00002 1.82218 A1 1.81184 -0.00014 0.00000 0.00013 0.00013 1.81197 A2 2.11833 0.00020 0.00000 -0.00916 -0.00916 2.10917 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.014845 0.001800 NO RMS Displacement 0.008150 0.001200 NO Predicted change in Energy=-6.113619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.113092 0.000000 -2.712782 2 8 0 -0.233153 0.000000 3.882126 3 1 0 0.536798 -0.000000 3.301640 4 1 0 -0.980735 -0.000000 3.273098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.596000 0.000000 3 H 6.049431 0.964256 0.000000 4 H 6.048435 0.964257 1.517801 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3437532 0.9959171 0.9936440 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 23.0146190020 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 23.0140144395 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003314 0.000000 -0.000748 Rot= 1.000000 0.000000 -0.000034 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769307188 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016901 -0.000000000 0.000937009 2 8 0.000018592 -0.000000000 -0.000937558 3 1 -0.000002239 0.000000000 0.000000180 4 1 0.000000549 0.000000000 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937558 RMS 0.000382714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724906 RMS 0.000311453 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7771D-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 0.11061 R2 -0.04923 0.07231 R3 0.20878 -0.09436 0.78485 R4 -0.03610 0.01943 0.02183 0.56124 A1 0.00481 -0.00480 0.04127 -0.00243 0.16116 A2 -0.15814 0.13909 -0.32920 0.02250 -0.01331 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36459 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01774 0.15883 0.56097 0.96757 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.46463 -0.00072 -0.00000 0.00000 0.00000 12.46463 R2 11.43177 -0.00021 -0.00001 -0.00002 -0.00003 11.43174 R3 1.82218 -0.00013 0.00000 0.00000 0.00000 1.82218 R4 1.82218 -0.00000 0.00000 -0.00000 -0.00000 1.82218 A1 1.81197 -0.00000 -0.00000 -0.00000 -0.00000 1.81197 A2 2.10917 -0.00030 0.00000 0.00001 0.00002 2.10919 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=-8.837006D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.596 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0494 -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) 103.818 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.8464 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978039 RMS(Int)= 0.00475739 Iteration 2 RMS(Cart)= 0.00002326 RMS(Int)= 0.00475733 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475733 Iteration 1 RMS(Cart)= 0.00221437 RMS(Int)= 0.00107805 Iteration 2 RMS(Cart)= 0.00050178 RMS(Int)= 0.00116875 Iteration 3 RMS(Cart)= 0.00011375 RMS(Int)= 0.00121195 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00122272 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122521 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122578 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110464 0.000000 -2.722850 2 8 0 -0.230606 0.000000 3.886058 3 1 0 0.535331 -0.000000 3.296087 4 1 0 -0.984442 -0.000000 3.284788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.610000 0.000000 3 H 6.053483 0.966812 0.000000 4 H 6.070877 0.964258 1.519815 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2262336 0.9916880 0.9894283 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9729417145 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9723375720 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004153 -0.000000 -0.009330 Rot= 1.000000 -0.000000 0.000032 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769276331 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017383 -0.000000000 0.000930169 2 8 0.002011485 -0.000000000 -0.002364771 3 1 -0.002046993 0.000000000 0.001487530 4 1 0.000052891 0.000000000 -0.000052928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364771 RMS 0.001187163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436654 RMS 0.001013182 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 0.11061 R2 -0.04923 0.07231 R3 0.20878 -0.09436 0.78485 R4 -0.03610 0.01943 0.02183 0.56124 A1 0.00481 -0.00480 0.04127 -0.00243 0.16116 A2 -0.15814 0.13909 -0.32920 0.02250 -0.01331 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36459 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01783 0.15884 0.56098 0.96906 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23058917D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00818631 RMS(Int)= 0.00003954 Iteration 2 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.49109 -0.00108 0.00000 0.00000 0.00000 12.49109 R2 11.43942 0.00015 0.00000 0.01629 0.01629 11.45572 R3 1.82701 -0.00244 0.00000 -0.00485 -0.00485 1.82216 R4 1.82218 -0.00001 0.00000 -0.00002 -0.00002 1.82216 A1 1.81197 -0.00014 0.00000 0.00013 0.00013 1.81209 A2 2.12025 0.00021 0.00000 -0.00920 -0.00920 2.11106 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.014903 0.001800 NO RMS Displacement 0.008183 0.001200 NO Predicted change in Energy=-6.150353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112547 0.000000 -2.723300 2 8 0 -0.232716 0.000000 3.885607 3 1 0 0.536358 -0.000000 3.303973 4 1 0 -0.981278 -0.000000 3.277802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.610000 0.000000 3 H 6.062104 0.964248 0.000000 4 H 6.063655 0.964247 1.517862 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.3089759 0.9916637 0.9894098 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9847351569 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9841310308 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003325 0.000000 -0.000744 Rot= 1.000000 0.000000 -0.000034 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769282493 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016963 -0.000000000 0.000929623 2 8 0.000013660 -0.000000000 -0.000928306 3 1 0.000002952 0.000000000 -0.000001634 4 1 0.000000350 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929623 RMS 0.000379302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719184 RMS 0.000309028 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= -6.16D-06 DEPred=-6.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 5.0454D-01 5.7979D-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 0.11076 R2 -0.04936 0.07243 R3 0.20932 -0.09481 0.78554 R4 -0.03610 0.01944 0.02178 0.56124 A1 0.00484 -0.00482 0.04129 -0.00243 0.16116 A2 -0.15837 0.13930 -0.33006 0.02251 -0.01335 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36494 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01775 0.15883 0.56098 0.96909 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000000 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 12.49109 -0.00072 -0.00000 0.00000 0.00000 12.49109 R2 11.45572 -0.00021 -0.00001 0.00001 0.00000 11.45572 R3 1.82216 -0.00013 0.00000 0.00000 0.00000 1.82217 R4 1.82216 -0.00000 0.00000 -0.00000 -0.00000 1.82216 A1 1.81209 0.00000 -0.00000 -0.00000 -0.00000 1.81209 A2 2.11106 -0.00030 0.00000 -0.00001 -0.00000 2.11105 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 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.042264D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.61 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0621 -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) 103.8252 -DE/DX = 0.0 ! ! A2 A(1,3,2) 120.9545 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977970 RMS(Int)= 0.00475912 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00475906 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475906 Iteration 1 RMS(Cart)= 0.00221582 RMS(Int)= 0.00107923 Iteration 2 RMS(Cart)= 0.00050247 RMS(Int)= 0.00117008 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00121337 Iteration 4 RMS(Cart)= 0.00002586 RMS(Int)= 0.00122418 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122668 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122725 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109928 0.000000 -2.733372 2 8 0 -0.230176 0.000000 3.889537 3 1 0 0.534889 -0.000000 3.298437 4 1 0 -0.984966 -0.000000 3.289480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.624000 0.000000 3 H 6.066177 0.966811 0.000000 4 H 6.086086 0.964249 1.519881 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1972902 0.9874614 0.9852208 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9431513106 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9425475973 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004139 0.000000 -0.009335 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769251791 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017453 -0.000000000 0.000922835 2 8 0.002010419 -0.000000000 -0.002362342 3 1 -0.002045491 0.000000000 0.001492957 4 1 0.000052525 0.000000000 -0.000053450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002362342 RMS 0.001186484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436428 RMS 0.001012684 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 0.11076 R2 -0.04936 0.07243 R3 0.20932 -0.09481 0.78554 R4 -0.03610 0.01944 0.02178 0.56124 A1 0.00484 -0.00482 0.04129 -0.00243 0.16116 A2 -0.15837 0.13930 -0.33006 0.02251 -0.01335 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36494 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01784 0.15884 0.56099 0.97057 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23768158D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00823692 RMS(Int)= 0.00004005 Iteration 2 RMS(Cart)= 0.00003857 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Iteration 1 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.51755 -0.00108 0.00000 0.00000 0.00000 12.51755 R2 11.46341 0.00015 0.00000 0.01637 0.01638 11.47979 R3 1.82701 -0.00244 0.00000 -0.00486 -0.00486 1.82215 R4 1.82217 -0.00001 0.00000 -0.00002 -0.00002 1.82215 A1 1.81209 -0.00014 0.00000 0.00012 0.00012 1.81222 A2 2.12212 0.00021 0.00000 -0.00927 -0.00926 2.11286 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.014990 0.001800 NO RMS Displacement 0.008234 0.001200 NO Predicted change in Energy=-6.185763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.112019 0.000000 -2.733820 2 8 0 -0.232305 0.000000 3.889088 3 1 0 0.535938 -0.000000 3.306369 4 1 0 -0.981796 -0.000000 3.282444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.624000 0.000000 3 H 6.074844 0.964240 0.000000 4 H 6.078811 0.964238 1.517923 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2751852 0.9874375 0.9852025 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9549788796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9543751827 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003344 -0.000000 -0.000740 Rot= 1.000000 -0.000000 -0.000033 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769257989 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017018 -0.000000000 0.000922277 2 8 0.000008885 -0.000000000 -0.000919144 3 1 0.000007975 0.000000000 -0.000003407 4 1 0.000000159 0.000000000 0.000000274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922277 RMS 0.000375928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713490 RMS 0.000306629 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= -6.20D-06 DEPred=-6.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 5.0454D-01 5.8296D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11102 R2 -0.04958 0.07260 R3 0.21035 -0.09552 0.78787 R4 -0.03610 0.01944 0.02177 0.56124 A1 0.00489 -0.00486 0.04139 -0.00243 0.16116 A2 -0.15878 0.13964 -0.33178 0.02250 -0.01344 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36558 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01773 0.15883 0.56098 0.97268 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 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 12.51755 -0.00071 -0.00000 0.00000 0.00000 12.51755 R2 11.47979 -0.00021 -0.00001 0.00005 0.00004 11.47983 R3 1.82215 -0.00012 0.00000 0.00000 0.00000 1.82215 R4 1.82215 -0.00000 0.00000 -0.00000 -0.00000 1.82214 A1 1.81222 0.00000 -0.00000 -0.00000 -0.00000 1.81222 A2 2.11286 -0.00030 0.00000 -0.00003 -0.00003 2.11283 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 0.000036 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-6.044878D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.624 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0748 -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) 103.8324 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0577 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977908 RMS(Int)= 0.00476076 Iteration 2 RMS(Cart)= 0.00002328 RMS(Int)= 0.00476070 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476070 Iteration 1 RMS(Cart)= 0.00221719 RMS(Int)= 0.00108035 Iteration 2 RMS(Cart)= 0.00050313 RMS(Int)= 0.00117133 Iteration 3 RMS(Cart)= 0.00011422 RMS(Int)= 0.00121472 Iteration 4 RMS(Cart)= 0.00002593 RMS(Int)= 0.00122556 Iteration 5 RMS(Cart)= 0.00000589 RMS(Int)= 0.00122807 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00122864 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109409 -0.000000 -2.743894 2 8 0 -0.229773 -0.000000 3.893014 3 1 0 0.534466 0.000000 3.300850 4 1 0 -0.985466 0.000000 3.294112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.638000 0.000000 3 H 6.078939 0.966809 0.000000 4 H 6.101229 0.964239 1.519947 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.1690125 0.9832617 0.9810400 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9134895387 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9128862477 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004125 -0.000000 -0.009340 Rot= 1.000000 -0.000000 0.000031 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769227443 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017518 0.000000000 0.000915542 2 8 0.002009293 0.000000000 -0.002359635 3 1 -0.002043945 -0.000000000 0.001498040 4 1 0.000052170 -0.000000000 -0.000053947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359635 RMS 0.001185718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002436036 RMS 0.001012119 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 0.11102 R2 -0.04958 0.07260 R3 0.21035 -0.09552 0.78787 R4 -0.03610 0.01944 0.02177 0.56124 A1 0.00489 -0.00486 0.04139 -0.00243 0.16116 A2 -0.15878 0.13964 -0.33178 0.02250 -0.01344 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.36558 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01782 0.15884 0.56099 0.97416 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24443817D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00830351 RMS(Int)= 0.00004073 Iteration 2 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.54400 -0.00107 0.00000 0.00000 0.00000 12.54400 R2 11.48753 0.00016 0.00000 0.01649 0.01649 11.50402 R3 1.82701 -0.00244 0.00000 -0.00487 -0.00487 1.82213 R4 1.82215 -0.00001 0.00000 -0.00002 -0.00002 1.82213 A1 1.81222 -0.00014 0.00000 0.00012 0.00012 1.81234 A2 2.12389 0.00021 0.00000 -0.00935 -0.00934 2.11455 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015104 0.001800 NO RMS Displacement 0.008300 0.001200 NO Predicted change in Energy=-6.219470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111513 -0.000000 -2.744340 2 8 0 -0.231926 -0.000000 3.892568 3 1 0 0.535542 0.000000 3.308842 4 1 0 -0.982284 0.000000 3.287012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.638000 0.000000 3 H 6.087667 0.964232 0.000000 4 H 6.093886 0.964228 1.517983 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2421469 0.9832382 0.9810220 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.9253491057 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.9247458309 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003370 -0.000000 -0.000737 Rot= 1.000000 -0.000000 -0.000033 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769233675 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017065 0.000000000 0.000914976 2 8 0.000004325 0.000000000 -0.000910094 3 1 0.000012763 -0.000000000 -0.000005122 4 1 -0.000000024 -0.000000000 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914976 RMS 0.000372598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707825 RMS 0.000304252 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= -6.23D-06 DEPred=-6.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8714D-02 Trust test= 1.00D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11139 R2 -0.04986 0.07280 R3 0.21183 -0.09649 0.79177 R4 -0.03609 0.01944 0.02180 0.56124 A1 0.00497 -0.00491 0.04156 -0.00243 0.16117 A2 -0.15937 0.14011 -0.33431 0.02249 -0.01358 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36650 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01766 0.15883 0.56098 0.97822 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00044. Iteration 1 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.54400 -0.00071 -0.00000 0.00000 0.00000 12.54400 R2 11.50402 -0.00021 -0.00001 0.00008 0.00007 11.50409 R3 1.82213 -0.00012 0.00000 0.00000 0.00000 1.82214 R4 1.82213 -0.00000 0.00000 -0.00000 -0.00000 1.82213 A1 1.81234 0.00000 -0.00000 -0.00000 -0.00000 1.81234 A2 2.11455 -0.00030 0.00000 -0.00005 -0.00005 2.11450 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 0.000065 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-3.397566D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.638 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.0877 -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) 103.8395 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1547 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977855 RMS(Int)= 0.00476229 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00476223 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476223 Iteration 1 RMS(Cart)= 0.00221848 RMS(Int)= 0.00108139 Iteration 2 RMS(Cart)= 0.00050375 RMS(Int)= 0.00117249 Iteration 3 RMS(Cart)= 0.00011444 RMS(Int)= 0.00121598 Iteration 4 RMS(Cart)= 0.00002600 RMS(Int)= 0.00122684 Iteration 5 RMS(Cart)= 0.00000591 RMS(Int)= 0.00122936 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00122994 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00123007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108913 0.000000 -2.754417 2 8 0 -0.229400 0.000000 3.896492 3 1 0 0.534069 -0.000000 3.303337 4 1 0 -0.985937 -0.000000 3.298670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.652000 0.000000 3 H 6.091782 0.966808 0.000000 4 H 6.116292 0.964230 1.520013 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.1411006 0.9790888 0.9768857 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8839557172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8833528417 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004111 0.000000 -0.009345 Rot= 1.000000 0.000000 0.000031 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769203288 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017577 -0.000000000 0.000908301 2 8 0.002008128 -0.000000000 -0.002356588 3 1 -0.002042386 0.000000000 0.001502711 4 1 0.000051835 0.000000000 -0.000054424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356588 RMS 0.001184854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002435479 RMS 0.001011483 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 0.11139 R2 -0.04986 0.07280 R3 0.21183 -0.09649 0.79177 R4 -0.03609 0.01944 0.02180 0.56124 A1 0.00497 -0.00491 0.04156 -0.00243 0.16117 A2 -0.15937 0.14011 -0.33431 0.02249 -0.01358 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36650 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01775 0.15884 0.56099 0.97971 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25079091D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00838462 RMS(Int)= 0.00004156 Iteration 2 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.57046 -0.00107 0.00000 0.00000 0.00000 12.57046 R2 11.51180 0.00016 0.00000 0.01663 0.01663 11.52844 R3 1.82700 -0.00244 0.00000 -0.00489 -0.00488 1.82212 R4 1.82213 -0.00001 0.00000 -0.00002 -0.00002 1.82211 A1 1.81234 -0.00014 0.00000 0.00012 0.00012 1.81247 A2 2.12556 0.00021 0.00000 -0.00945 -0.00944 2.11612 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015242 0.001800 NO RMS Displacement 0.008381 0.001200 NO Predicted change in Energy=-6.251135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.111033 0.000000 -2.754861 2 8 0 -0.231584 0.000000 3.896047 3 1 0 0.535175 -0.000000 3.311403 4 1 0 -0.982739 -0.000000 3.291493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.652000 0.000000 3 H 6.100585 0.964224 0.000000 4 H 6.108867 0.964219 1.518044 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.2096263 0.9790656 0.9768680 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8958448158 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8952419563 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003404 0.000000 -0.000733 Rot= 1.000000 0.000000 -0.000032 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769209551 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017102 -0.000000000 0.000907730 2 8 0.000000035 -0.000000000 -0.000901183 3 1 0.000017262 0.000000000 -0.000006764 4 1 -0.000000195 0.000000000 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907730 RMS 0.000369317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000702194 RMS 0.000301897 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= -6.26D-06 DEPred=-6.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9224D-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 0.11185 R2 -0.05022 0.07305 R3 0.21374 -0.09769 0.79713 R4 -0.03608 0.01943 0.02186 0.56124 A1 0.00507 -0.00497 0.04181 -0.00243 0.16118 A2 -0.16011 0.14070 -0.33757 0.02247 -0.01376 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36768 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01756 0.15883 0.56099 0.98559 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00005551 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 12.57046 -0.00070 -0.00000 0.00000 0.00000 12.57046 R2 11.52844 -0.00020 -0.00001 0.00010 0.00010 11.52853 R3 1.82212 -0.00011 0.00000 0.00000 0.00000 1.82212 R4 1.82211 0.00000 0.00000 -0.00000 -0.00000 1.82211 A1 1.81247 0.00000 -0.00000 -0.00000 -0.00000 1.81247 A2 2.11612 -0.00030 0.00000 -0.00007 -0.00007 2.11605 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 0.000008 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.669487D-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) 6.1006 -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) 103.8467 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2446 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977815 RMS(Int)= 0.00476368 Iteration 2 RMS(Cart)= 0.00002329 RMS(Int)= 0.00476362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476362 Iteration 1 RMS(Cart)= 0.00221968 RMS(Int)= 0.00108234 Iteration 2 RMS(Cart)= 0.00050431 RMS(Int)= 0.00117356 Iteration 3 RMS(Cart)= 0.00011463 RMS(Int)= 0.00121712 Iteration 4 RMS(Cart)= 0.00002606 RMS(Int)= 0.00122802 Iteration 5 RMS(Cart)= 0.00000592 RMS(Int)= 0.00123054 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123112 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108442 0.000000 -2.764940 2 8 0 -0.229065 0.000000 3.899968 3 1 0 0.533700 -0.000000 3.305912 4 1 0 -0.986376 -0.000000 3.303142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.666000 0.000000 3 H 6.104719 0.966805 0.000000 4 H 6.131263 0.964221 1.520078 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1132677 0.9749423 0.9727577 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8545491836 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8539467166 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004098 -0.000000 -0.009349 Rot= 1.000000 -0.000000 0.000030 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769179323 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017628 -0.000000000 0.000901129 2 8 0.002006944 -0.000000000 -0.002353149 3 1 -0.002040842 0.000000000 0.001506909 4 1 0.000051526 0.000000000 -0.000054890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353149 RMS 0.001183883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002434755 RMS 0.001010775 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 0.11185 R2 -0.05022 0.07305 R3 0.21374 -0.09769 0.79713 R4 -0.03608 0.01943 0.02186 0.56124 A1 0.00507 -0.00497 0.04181 -0.00243 0.16118 A2 -0.16011 0.14070 -0.33757 0.02247 -0.01376 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36768 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01765 0.15884 0.56100 0.98709 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25667849D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00847860 RMS(Int)= 0.00004254 Iteration 2 RMS(Cart)= 0.00004091 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.59691 -0.00106 0.00000 0.00000 0.00000 12.59691 R2 11.53625 0.00016 0.00000 0.01680 0.01680 11.55305 R3 1.82700 -0.00243 0.00000 -0.00490 -0.00489 1.82210 R4 1.82211 -0.00001 0.00000 -0.00002 -0.00002 1.82209 A1 1.81247 -0.00014 0.00000 0.00012 0.00012 1.81259 A2 2.12711 0.00022 0.00000 -0.00956 -0.00956 2.11755 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015402 0.001800 NO RMS Displacement 0.008475 0.001200 NO Predicted change in Energy=-6.280453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110582 0.000000 -2.765382 2 8 0 -0.231284 0.000000 3.899525 3 1 0 0.534840 -0.000000 3.314063 4 1 0 -0.983156 -0.000000 3.295877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.666000 0.000000 3 H 6.113609 0.964216 0.000000 4 H 6.123744 0.964211 1.518104 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1774027 0.9749194 0.9727402 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8664650433 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8658625922 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003443 0.000000 -0.000730 Rot= 1.000000 0.000000 -0.000032 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769185616 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017127 -0.000000000 0.000900555 2 8 -0.000003943 -0.000000000 -0.000892441 3 1 0.000021423 0.000000000 -0.000008319 4 1 -0.000000353 0.000000000 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900555 RMS 0.000366093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696605 RMS 0.000299565 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= -6.29D-06 DEPred=-6.28D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9815D-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 0.11241 R2 -0.05063 0.07332 R3 0.21603 -0.09909 0.80385 R4 -0.03607 0.01941 0.02194 0.56124 A1 0.00520 -0.00504 0.04213 -0.00242 0.16119 A2 -0.16100 0.14139 -0.34150 0.02245 -0.01397 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36907 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01743 0.15883 0.56099 0.99463 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00007028 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 12.59691 -0.00070 -0.00000 0.00000 0.00000 12.59691 R2 11.55305 -0.00020 -0.00001 0.00013 0.00012 11.55317 R3 1.82210 -0.00011 0.00000 0.00000 0.00000 1.82211 R4 1.82209 0.00000 0.00000 -0.00000 -0.00000 1.82209 A1 1.81259 0.00000 -0.00000 0.00000 0.00000 1.81259 A2 2.11755 -0.00030 0.00000 -0.00009 -0.00009 2.11746 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 0.000010 0.000300 YES Maximum Displacement 0.000117 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.249382D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.666 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1136 -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) 103.8538 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3265 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977787 RMS(Int)= 0.00476492 Iteration 2 RMS(Cart)= 0.00002330 RMS(Int)= 0.00476486 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476486 Iteration 1 RMS(Cart)= 0.00222077 RMS(Int)= 0.00108318 Iteration 2 RMS(Cart)= 0.00050482 RMS(Int)= 0.00117451 Iteration 3 RMS(Cart)= 0.00011481 RMS(Int)= 0.00121815 Iteration 4 RMS(Cart)= 0.00002611 RMS(Int)= 0.00122907 Iteration 5 RMS(Cart)= 0.00000594 RMS(Int)= 0.00123160 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123218 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107999 -0.000000 -2.775464 2 8 0 -0.228770 -0.000000 3.903444 3 1 0 0.533365 0.000000 3.308584 4 1 0 -0.986778 0.000000 3.307518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.680000 0.000000 3 H 6.117760 0.966802 0.000000 4 H 6.146131 0.964212 1.520143 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0852508 0.9708221 0.9686558 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8252692877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8246672226 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004086 -0.000000 -0.009353 Rot= 1.000000 -0.000000 0.000030 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769155549 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017668 0.000000000 0.000894046 2 8 0.002005753 0.000000000 -0.002349282 3 1 -0.002039332 -0.000000000 0.001510583 4 1 0.000051247 -0.000000000 -0.000055347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349282 RMS 0.001182801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002433861 RMS 0.001009992 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 0.11241 R2 -0.05063 0.07332 R3 0.21603 -0.09909 0.80385 R4 -0.03607 0.01941 0.02194 0.56124 A1 0.00520 -0.00504 0.04213 -0.00242 0.16119 A2 -0.16100 0.14139 -0.34150 0.02245 -0.01397 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.36907 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01752 0.15883 0.56100 0.99613 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26204289D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00858362 RMS(Int)= 0.00004364 Iteration 2 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Iteration 1 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.62337 -0.00106 0.00000 0.00000 -0.00000 12.62337 R2 11.56089 0.00016 0.00000 0.01698 0.01698 11.57787 R3 1.82699 -0.00243 0.00000 -0.00491 -0.00490 1.82209 R4 1.82210 -0.00001 0.00000 -0.00002 -0.00002 1.82208 A1 1.81259 -0.00014 0.00000 0.00012 0.00012 1.81271 A2 2.12852 0.00022 0.00000 -0.00969 -0.00969 2.11883 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015580 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-6.307137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.110162 0.000000 -2.775904 2 8 0 -0.231029 0.000000 3.903002 3 1 0 0.534541 -0.000000 3.316829 4 1 0 -0.983532 -0.000000 3.300155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.680000 0.000000 3 H 6.126747 0.964208 0.000000 4 H 6.138507 0.964202 1.518165 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1452724 0.9707996 0.9686386 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8372088565 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8366068073 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003489 0.000000 -0.000727 Rot= 1.000000 0.000000 -0.000031 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769161869 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017138 -0.000000000 0.000893467 2 8 -0.000007575 -0.000000000 -0.000883900 3 1 0.000025209 0.000000000 -0.000009769 4 1 -0.000000497 0.000000000 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893467 RMS 0.000362933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691074 RMS 0.000297260 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= -6.32D-06 DEPred=-6.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0475D-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 0.11304 R2 -0.05110 0.07363 R3 0.21866 -0.10069 0.81181 R4 -0.03604 0.01939 0.02205 0.56124 A1 0.00534 -0.00512 0.04251 -0.00241 0.16121 A2 -0.16201 0.14218 -0.34602 0.02242 -0.01422 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37067 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01728 0.15883 0.56099 1.00517 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00008343 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 12.62337 -0.00069 0.00000 0.00000 0.00000 12.62337 R2 11.57787 -0.00020 -0.00001 0.00015 0.00015 11.57802 R3 1.82209 -0.00010 0.00000 0.00000 0.00000 1.82209 R4 1.82208 0.00000 0.00000 -0.00000 -0.00000 1.82208 A1 1.81271 0.00000 -0.00000 0.00000 0.00000 1.81271 A2 2.11883 -0.00030 0.00000 -0.00011 -0.00010 2.11872 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.945121D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.68 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1267 -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) 103.8608 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3999 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977775 RMS(Int)= 0.00476600 Iteration 2 RMS(Cart)= 0.00002331 RMS(Int)= 0.00476594 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476594 Iteration 1 RMS(Cart)= 0.00222174 RMS(Int)= 0.00108392 Iteration 2 RMS(Cart)= 0.00050527 RMS(Int)= 0.00117534 Iteration 3 RMS(Cart)= 0.00011496 RMS(Int)= 0.00121904 Iteration 4 RMS(Cart)= 0.00002616 RMS(Int)= 0.00122998 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00123252 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123310 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107586 0.000000 -2.785988 2 8 0 -0.228519 0.000000 3.906919 3 1 0 0.533065 -0.000000 3.311361 4 1 0 -0.987142 -0.000000 3.311789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.694000 0.000000 3 H 6.130914 0.966799 0.000000 4 H 6.160885 0.964204 1.520207 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0568183 0.9667280 0.9645797 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7961153884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7955137188 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004075 0.000000 -0.009356 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769131965 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017697 -0.000000000 0.000887069 2 8 0.002004565 -0.000000000 -0.002344964 3 1 -0.002037867 0.000000000 0.001513691 4 1 0.000050999 0.000000000 -0.000055796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344964 RMS 0.001181603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002432793 RMS 0.001009133 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 0.11304 R2 -0.05110 0.07363 R3 0.21866 -0.10069 0.81181 R4 -0.03604 0.01939 0.02205 0.56124 A1 0.00534 -0.00512 0.04251 -0.00241 0.16121 A2 -0.16201 0.14218 -0.34602 0.02242 -0.01422 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.37067 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01737 0.15883 0.56100 1.00668 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26682207D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00869772 RMS(Int)= 0.00004486 Iteration 2 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 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 12.64983 -0.00106 0.00000 0.00000 -0.00000 12.64983 R2 11.58575 0.00017 0.00000 0.01718 0.01718 11.60293 R3 1.82699 -0.00243 0.00000 -0.00491 -0.00491 1.82207 R4 1.82208 -0.00001 0.00000 -0.00002 -0.00002 1.82206 A1 1.81271 -0.00014 0.00000 0.00012 0.00012 1.81284 A2 2.12978 0.00022 0.00000 -0.00984 -0.00983 2.11995 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015774 0.001800 NO RMS Displacement 0.008693 0.001200 NO Predicted change in Energy=-6.330879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109774 0.000000 -2.786426 2 8 0 -0.230822 0.000000 3.906479 3 1 0 0.534281 -0.000000 3.319708 4 1 0 -0.983867 -0.000000 3.304321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.694000 0.000000 3 H 6.140007 0.964200 0.000000 4 H 6.153149 0.964195 1.518226 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.1130469 0.9667058 0.9645628 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.8080753342 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.8074736803 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003538 -0.000000 -0.000724 Rot= 1.000000 -0.000000 -0.000030 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769138308 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017135 -0.000000000 0.000886484 2 8 -0.000010827 -0.000000000 -0.000875593 3 1 0.000028584 0.000000000 -0.000011096 4 1 -0.000000622 0.000000000 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886484 RMS 0.000359846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685617 RMS 0.000294986 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= -6.34D-06 DEPred=-6.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 5.0454D-01 6.1191D-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 0.11373 R2 -0.05161 0.07395 R3 0.22159 -0.10245 0.82087 R4 -0.03602 0.01937 0.02218 0.56124 A1 0.00550 -0.00521 0.04296 -0.00241 0.16123 A2 -0.16312 0.14304 -0.35104 0.02238 -0.01450 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37243 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01710 0.15883 0.56099 1.01703 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00009495 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.64983 -0.00069 0.00000 0.00000 0.00000 12.64983 R2 11.60293 -0.00020 -0.00000 0.00017 0.00017 11.60310 R3 1.82207 -0.00010 0.00000 0.00000 0.00000 1.82208 R4 1.82206 0.00000 0.00000 -0.00000 -0.00000 1.82206 A1 1.81284 0.00000 -0.00000 0.00000 0.00000 1.81284 A2 2.11995 -0.00030 0.00000 -0.00012 -0.00012 2.11983 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-6.634706D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.694 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.14 -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) 103.8678 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4641 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977779 RMS(Int)= 0.00476691 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00476685 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476685 Iteration 1 RMS(Cart)= 0.00222259 RMS(Int)= 0.00108454 Iteration 2 RMS(Cart)= 0.00050566 RMS(Int)= 0.00117603 Iteration 3 RMS(Cart)= 0.00011509 RMS(Int)= 0.00121979 Iteration 4 RMS(Cart)= 0.00002620 RMS(Int)= 0.00123075 Iteration 5 RMS(Cart)= 0.00000596 RMS(Int)= 0.00123329 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123387 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107206 0.000000 -2.796512 2 8 0 -0.228315 0.000000 3.910395 3 1 0 0.532805 -0.000000 3.314250 4 1 0 -0.987465 -0.000000 3.315950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.708000 0.000000 3 H 6.144186 0.966795 0.000000 4 H 6.175520 0.964196 1.520271 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.0277725 0.9626598 0.9605294 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7670868417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7664855611 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004065 0.000000 -0.009359 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769108568 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017710 -0.000000000 0.000880211 2 8 0.002003383 -0.000000000 -0.002340180 3 1 -0.002036453 0.000000000 0.001516200 4 1 0.000050780 0.000000000 -0.000056230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340180 RMS 0.001180283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002431544 RMS 0.001008194 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 0.11373 R2 -0.05161 0.07395 R3 0.22159 -0.10245 0.82087 R4 -0.03602 0.01937 0.02218 0.56124 A1 0.00550 -0.00521 0.04296 -0.00241 0.16123 A2 -0.16312 0.14304 -0.35104 0.02238 -0.01450 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37243 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01719 0.15883 0.56100 1.01856 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27094700D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00881881 RMS(Int)= 0.00004618 Iteration 2 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 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 12.67628 -0.00105 0.00000 0.00000 -0.00000 12.67628 R2 11.61083 0.00017 0.00000 0.01739 0.01740 11.62823 R3 1.82698 -0.00243 0.00000 -0.00492 -0.00492 1.82206 R4 1.82207 -0.00001 0.00000 -0.00002 -0.00002 1.82205 A1 1.81284 -0.00014 0.00000 0.00012 0.00012 1.81296 A2 2.13088 0.00022 0.00000 -0.00999 -0.00998 2.12090 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.015979 0.001800 NO RMS Displacement 0.008814 0.001200 NO Predicted change in Energy=-6.351336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109421 0.000000 -2.796949 2 8 0 -0.230665 0.000000 3.909955 3 1 0 0.534061 -0.000000 3.322706 4 1 0 -0.984158 -0.000000 3.308370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.708000 0.000000 3 H 6.153392 0.964193 0.000000 4 H 6.167664 0.964187 1.518286 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0805558 0.9626379 0.9605127 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7790635613 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7784622962 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003591 -0.000000 -0.000721 Rot= 1.000000 -0.000000 -0.000030 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769114932 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017115 -0.000000000 0.000879621 2 8 -0.000013670 -0.000000000 -0.000867550 3 1 0.000031513 0.000000000 -0.000012282 4 1 -0.000000728 0.000000000 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879621 RMS 0.000356838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680249 RMS 0.000292746 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= -6.36D-06 DEPred=-6.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.1952D-02 Trust test= 1.00D+00 RLast= 2.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11448 R2 -0.05216 0.07430 R3 0.22477 -0.10435 0.83092 R4 -0.03599 0.01935 0.02233 0.56124 A1 0.00567 -0.00531 0.04346 -0.00240 0.16126 A2 -0.16433 0.14396 -0.35649 0.02234 -0.01480 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37433 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01690 0.15882 0.56100 1.03004 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.00010487 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 12.67628 -0.00068 0.00000 0.00000 0.00000 12.67628 R2 11.62823 -0.00020 -0.00000 0.00019 0.00019 11.62841 R3 1.82206 -0.00009 0.00000 0.00000 0.00000 1.82206 R4 1.82205 0.00000 0.00000 -0.00000 -0.00000 1.82205 A1 1.81296 0.00000 -0.00000 0.00000 0.00000 1.81296 A2 2.12090 -0.00030 0.00000 -0.00013 -0.00013 2.12077 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-8.211831D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.708 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1534 -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) 103.8748 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5189 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977799 RMS(Int)= 0.00476764 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00476758 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476758 Iteration 1 RMS(Cart)= 0.00222330 RMS(Int)= 0.00108503 Iteration 2 RMS(Cart)= 0.00050598 RMS(Int)= 0.00117659 Iteration 3 RMS(Cart)= 0.00011520 RMS(Int)= 0.00122038 Iteration 4 RMS(Cart)= 0.00002623 RMS(Int)= 0.00123136 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00123391 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123449 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106860 0.000000 -2.807036 2 8 0 -0.228160 0.000000 3.913869 3 1 0 0.532585 -0.000000 3.317255 4 1 0 -0.987747 -0.000000 3.319994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.722000 0.000000 3 H 6.157583 0.966790 0.000000 4 H 6.190029 0.964189 1.520334 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.9979429 0.9586172 0.9565045 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7381829551 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7375820573 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004056 0.000000 -0.009362 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769085356 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017708 -0.000000000 0.000873480 2 8 0.002002216 -0.000000000 -0.002334930 3 1 -0.002035093 0.000000000 0.001518087 4 1 0.000050585 0.000000000 -0.000056638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334930 RMS 0.001178841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430116 RMS 0.001007172 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 0.11448 R2 -0.05216 0.07430 R3 0.22477 -0.10435 0.83092 R4 -0.03599 0.01935 0.02233 0.56124 A1 0.00567 -0.00531 0.04346 -0.00240 0.16126 A2 -0.16433 0.14396 -0.35649 0.02234 -0.01480 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37433 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01699 0.15883 0.56100 1.03158 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27435114D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00894478 RMS(Int)= 0.00004757 Iteration 2 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.70274 -0.00105 0.00000 0.00000 -0.00000 12.70274 R2 11.63615 0.00017 0.00000 0.01761 0.01762 11.65376 R3 1.82697 -0.00243 0.00000 -0.00493 -0.00492 1.82205 R4 1.82205 -0.00001 0.00000 -0.00002 -0.00002 1.82204 A1 1.81296 -0.00014 0.00000 0.00012 0.00012 1.81308 A2 2.13183 0.00022 0.00000 -0.01014 -0.01014 2.12169 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.016193 0.001800 NO RMS Displacement 0.008940 0.001200 NO Predicted change in Energy=-6.368179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.109102 0.000000 -2.807471 2 8 0 -0.230558 0.000000 3.913431 3 1 0 0.533883 -0.000000 3.325823 4 1 0 -0.984404 -0.000000 3.312299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.722000 0.000000 3 H 6.166906 0.964185 0.000000 4 H 6.182050 0.964180 1.518347 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 435.0476532 0.9585956 0.9564880 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7501726350 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7495717524 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003646 -0.000000 -0.000719 Rot= 1.000000 -0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769091738 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017078 -0.000000000 0.000872886 2 8 -0.000016076 -0.000000000 -0.000859796 3 1 0.000033966 0.000000000 -0.000013307 4 1 -0.000000812 0.000000000 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872886 RMS 0.000353914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674983 RMS 0.000290543 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= -6.38D-06 DEPred=-6.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.0454D-01 6.2743D-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 0.11527 R2 -0.05274 0.07467 R3 0.22814 -0.10636 0.84179 R4 -0.03596 0.01932 0.02250 0.56124 A1 0.00586 -0.00541 0.04400 -0.00239 0.16128 A2 -0.16560 0.14494 -0.36227 0.02230 -0.01512 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37634 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01669 0.15882 0.56100 1.04401 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of -0.00009. Iteration 1 RMS(Cart)= 0.00011318 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 12.70274 -0.00067 0.00000 0.00000 0.00000 12.70274 R2 11.65376 -0.00020 -0.00000 0.00020 0.00020 11.65397 R3 1.82205 -0.00009 0.00000 0.00000 0.00000 1.82205 R4 1.82204 0.00000 0.00000 -0.00000 -0.00000 1.82204 A1 1.81308 0.00000 -0.00000 0.00000 0.00000 1.81308 A2 2.12169 -0.00030 0.00000 -0.00014 -0.00014 2.12155 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 0.000015 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-9.583237D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.722 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1669 -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) 103.8818 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5639 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977837 RMS(Int)= 0.00476818 Iteration 2 RMS(Cart)= 0.00002334 RMS(Int)= 0.00476812 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476812 Iteration 1 RMS(Cart)= 0.00222389 RMS(Int)= 0.00108540 Iteration 2 RMS(Cart)= 0.00050622 RMS(Int)= 0.00117700 Iteration 3 RMS(Cart)= 0.00011528 RMS(Int)= 0.00122083 Iteration 4 RMS(Cart)= 0.00002626 RMS(Int)= 0.00123181 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00123436 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123495 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106548 -0.000000 -2.817560 2 8 0 -0.228056 0.000000 3.917344 3 1 0 0.532407 0.000000 3.320379 4 1 0 -0.987985 -0.000000 3.323919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.736000 0.000000 3 H 6.171106 0.966785 0.000000 4 H 6.204409 0.964182 1.520397 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9671797 0.9546001 0.9525049 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7094029355 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7088024143 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004048 -0.000000 -0.009364 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769062327 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017688 -0.000000000 0.000866881 2 8 0.002001080 -0.000000000 -0.002329222 3 1 -0.002033805 0.000000000 0.001519349 4 1 0.000050413 0.000000000 -0.000057008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002329222 RMS 0.001177284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002428522 RMS 0.001006072 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 0.11527 R2 -0.05274 0.07467 R3 0.22814 -0.10636 0.84179 R4 -0.03596 0.01932 0.02250 0.56124 A1 0.00586 -0.00541 0.04400 -0.00239 0.16128 A2 -0.16560 0.14494 -0.36227 0.02230 -0.01512 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37634 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01678 0.15883 0.56101 1.04556 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27698584D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00907359 RMS(Int)= 0.00004901 Iteration 2 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000176 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 12.72919 -0.00104 0.00000 0.00000 -0.00000 12.72919 R2 11.66170 0.00017 0.00000 0.01784 0.01785 11.67955 R3 1.82696 -0.00243 0.00000 -0.00493 -0.00493 1.82203 R4 1.82204 -0.00000 0.00000 -0.00002 -0.00002 1.82202 A1 1.81308 -0.00014 0.00000 0.00012 0.00012 1.81320 A2 2.13260 0.00022 0.00000 -0.01030 -0.01030 2.12230 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.016411 0.001800 NO RMS Displacement 0.009068 0.001200 NO Predicted change in Energy=-6.381166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108819 -0.000000 -2.817994 2 8 0 -0.230504 -0.000000 3.916907 3 1 0 0.533747 0.000000 3.329063 4 1 0 -0.984606 0.000000 3.316107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.736000 0.000000 3 H 6.180550 0.964178 0.000000 4 H 6.196305 0.964174 1.518408 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 435.0142235 0.9545787 0.9524886 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.7214016625 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.7208011563 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003703 -0.000000 -0.000717 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769068722 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017022 0.000000000 0.000866286 2 8 -0.000018020 0.000000000 -0.000852355 3 1 0.000035918 -0.000000000 -0.000014154 4 1 -0.000000876 -0.000000000 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866286 RMS 0.000351078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669824 RMS 0.000288375 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= -6.39D-06 DEPred=-6.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D-01 6.3551D-02 Trust test= 1.00D+00 RLast= 2.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11609 R2 -0.05333 0.07504 R3 0.23165 -0.10845 0.85334 R4 -0.03593 0.01929 0.02268 0.56124 A1 0.00605 -0.00552 0.04458 -0.00238 0.16131 A2 -0.16692 0.14595 -0.36830 0.02225 -0.01546 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37842 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01647 0.15882 0.56100 1.05873 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.00011977 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 12.72919 -0.00067 -0.00000 0.00000 0.00000 12.72920 R2 11.67955 -0.00019 0.00000 0.00021 0.00021 11.67976 R3 1.82203 -0.00009 -0.00000 0.00000 0.00000 1.82203 R4 1.82202 0.00000 -0.00000 -0.00000 -0.00000 1.82202 A1 1.81320 0.00000 0.00000 0.00000 0.00000 1.81320 A2 2.12230 -0.00030 -0.00000 -0.00015 -0.00015 2.12216 D1 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.066716D-09 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) 6.1805 -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) 103.8887 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5991 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977893 RMS(Int)= 0.00476853 Iteration 2 RMS(Cart)= 0.00002335 RMS(Int)= 0.00476847 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476847 Iteration 1 RMS(Cart)= 0.00222434 RMS(Int)= 0.00108564 Iteration 2 RMS(Cart)= 0.00050640 RMS(Int)= 0.00117727 Iteration 3 RMS(Cart)= 0.00011534 RMS(Int)= 0.00122112 Iteration 4 RMS(Cart)= 0.00002627 RMS(Int)= 0.00123211 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00123466 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123525 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106271 -0.000000 -2.828083 2 8 0 -0.228002 -0.000000 3.920819 3 1 0 0.532272 0.000000 3.323622 4 1 0 -0.988181 0.000000 3.327724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.750000 0.000000 3 H 6.184757 0.966779 0.000000 4 H 6.218660 0.964175 1.520459 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.9353554 0.9506083 0.9485304 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6807458704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6801457197 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004040 0.000000 -0.009365 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769039477 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017649 0.000000000 0.000860414 2 8 0.002000006 0.000000000 -0.002323078 3 1 -0.002032620 -0.000000000 0.001520000 4 1 0.000050263 -0.000000000 -0.000057336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002323078 RMS 0.001175624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002426797 RMS 0.001004906 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 0.11609 R2 -0.05333 0.07504 R3 0.23165 -0.10845 0.85334 R4 -0.03593 0.01929 0.02268 0.56124 A1 0.00605 -0.00552 0.04458 -0.00238 0.16131 A2 -0.16692 0.14595 -0.36830 0.02225 -0.01546 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.37842 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01656 0.15883 0.56101 1.06030 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27882644D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920321 RMS(Int)= 0.00005049 Iteration 2 RMS(Cart)= 0.00004831 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000187 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 12.75565 -0.00104 0.00000 0.00000 -0.00000 12.75565 R2 11.68750 0.00018 0.00000 0.01807 0.01807 11.70557 R3 1.82695 -0.00243 0.00000 -0.00493 -0.00493 1.82202 R4 1.82203 -0.00000 0.00000 -0.00001 -0.00001 1.82201 A1 1.81320 -0.00014 0.00000 0.00012 0.00012 1.81332 A2 2.13321 0.00023 0.00000 -0.01047 -0.01046 2.12275 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016630 0.001800 NO RMS Displacement 0.009197 0.001200 NO Predicted change in Energy=-6.390179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108570 -0.000000 -2.828517 2 8 0 -0.230500 -0.000000 3.920382 3 1 0 0.533652 0.000000 3.332422 4 1 0 -0.984764 0.000000 3.319794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.750000 0.000000 3 H 6.194322 0.964171 0.000000 4 H 6.210430 0.964167 1.518469 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.9801791 0.9505871 0.9485142 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6927497326 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6921495968 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003760 -0.000000 -0.000715 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769045881 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016947 0.000000000 0.000859822 2 8 -0.000019472 0.000000000 -0.000845247 3 1 0.000037340 -0.000000000 -0.000014806 4 1 -0.000000920 -0.000000000 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859822 RMS 0.000348331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664775 RMS 0.000286242 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= -6.40D-06 DEPred=-6.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4366D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11693 R2 -0.05394 0.07541 R3 0.23526 -0.11059 0.86541 R4 -0.03590 0.01926 0.02286 0.56124 A1 0.00625 -0.00563 0.04519 -0.00237 0.16134 A2 -0.16827 0.14698 -0.37449 0.02220 -0.01581 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38055 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01625 0.15882 0.56100 1.07399 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00012455 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 12.75565 -0.00066 -0.00000 0.00000 0.00000 12.75565 R2 11.70557 -0.00019 0.00000 0.00022 0.00022 11.70579 R3 1.82202 -0.00008 -0.00000 0.00000 0.00000 1.82202 R4 1.82201 0.00000 -0.00000 -0.00000 -0.00000 1.82201 A1 1.81332 0.00000 0.00000 0.00000 0.00000 1.81332 A2 2.12275 -0.00030 -0.00000 -0.00015 -0.00015 2.12259 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 0.000208 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.139773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.75 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.1943 -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) 103.8956 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6246 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00977967 RMS(Int)= 0.00476870 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00476864 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476864 Iteration 1 RMS(Cart)= 0.00222465 RMS(Int)= 0.00108575 Iteration 2 RMS(Cart)= 0.00050651 RMS(Int)= 0.00117739 Iteration 3 RMS(Cart)= 0.00011537 RMS(Int)= 0.00122125 Iteration 4 RMS(Cart)= 0.00002628 RMS(Int)= 0.00123225 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00123480 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123539 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106028 -0.000000 -2.838606 2 8 0 -0.227999 -0.000000 3.924294 3 1 0 0.532179 0.000000 3.326984 4 1 0 -0.988335 0.000000 3.331410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.764000 0.000000 3 H 6.198533 0.966772 0.000000 4 H 6.232782 0.964169 1.520520 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9023779 0.9466415 0.9445807 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6522107629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6516109767 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004034 0.000000 -0.009367 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769016804 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017592 0.000000000 0.000854078 2 8 0.001999035 0.000000000 -0.002316527 3 1 -0.002031579 -0.000000000 0.001520067 4 1 0.000050136 -0.000000000 -0.000057618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316527 RMS 0.001173881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424988 RMS 0.001003689 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 0.11693 R2 -0.05394 0.07541 R3 0.23526 -0.11059 0.86541 R4 -0.03590 0.01926 0.02286 0.56124 A1 0.00625 -0.00563 0.04519 -0.00237 0.16134 A2 -0.16827 0.14698 -0.37449 0.02220 -0.01581 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38055 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01633 0.15882 0.56101 1.07558 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27987133D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00933170 RMS(Int)= 0.00005197 Iteration 2 RMS(Cart)= 0.00004968 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.78211 -0.00103 0.00000 0.00000 -0.00000 12.78211 R2 11.71353 0.00018 0.00000 0.01830 0.01830 11.73183 R3 1.82693 -0.00242 0.00000 -0.00493 -0.00493 1.82201 R4 1.82202 -0.00000 0.00000 -0.00001 -0.00001 1.82200 A1 1.81332 -0.00014 0.00000 0.00012 0.00012 1.81344 A2 2.13364 0.00023 0.00000 -0.01063 -0.01062 2.12303 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016848 0.001800 NO RMS Displacement 0.009326 0.001200 NO Predicted change in Energy=-6.395211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108355 -0.000000 -2.839039 2 8 0 -0.230547 -0.000000 3.923857 3 1 0 0.533599 0.000000 3.335900 4 1 0 -0.984879 0.000000 3.323365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.764000 0.000000 3 H 6.208218 0.964164 0.000000 4 H 6.224429 0.964162 1.518530 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9454695 0.9466205 0.9445647 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6642159366 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6636161651 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003817 0.000000 -0.000714 Rot= 1.000000 0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769023213 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016854 0.000000000 0.000853492 2 8 -0.000020410 0.000000000 -0.000838490 3 1 0.000038208 -0.000000000 -0.000015244 4 1 -0.000000945 -0.000000000 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853492 RMS 0.000345677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659838 RMS 0.000284142 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= -6.41D-06 DEPred=-6.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5173D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11777 R2 -0.05455 0.07579 R3 0.23892 -0.11275 0.87782 R4 -0.03587 0.01923 0.02306 0.56124 A1 0.00645 -0.00574 0.04582 -0.00236 0.16137 A2 -0.16962 0.14801 -0.38075 0.02215 -0.01616 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38268 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01602 0.15881 0.56100 1.08957 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00012743 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 12.78211 -0.00066 -0.00000 0.00000 0.00000 12.78211 R2 11.73183 -0.00019 0.00000 0.00022 0.00023 11.73206 R3 1.82201 -0.00008 -0.00000 0.00000 -0.00000 1.82201 R4 1.82200 0.00000 -0.00000 -0.00000 -0.00000 1.82200 A1 1.81344 0.00000 0.00000 0.00000 0.00000 1.81344 A2 2.12303 -0.00029 -0.00000 -0.00016 -0.00016 2.12287 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.173076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.764 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2082 -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) 121.6406 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978057 RMS(Int)= 0.00476868 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00476862 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476862 Iteration 1 RMS(Cart)= 0.00222484 RMS(Int)= 0.00108574 Iteration 2 RMS(Cart)= 0.00050655 RMS(Int)= 0.00117738 Iteration 3 RMS(Cart)= 0.00011538 RMS(Int)= 0.00122124 Iteration 4 RMS(Cart)= 0.00002628 RMS(Int)= 0.00123223 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00123478 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123537 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105818 0.000000 -2.849129 2 8 0 -0.228044 0.000000 3.927768 3 1 0 0.532127 -0.000000 3.330462 4 1 0 -0.988447 -0.000000 3.334981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.778000 0.000000 3 H 6.212433 0.966765 0.000000 4 H 6.246779 0.964163 1.520581 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8682003 0.9426995 0.9406556 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6237965657 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6231971383 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004029 0.000000 -0.009367 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768994302 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017516 -0.000000000 0.000847873 2 8 0.001998208 -0.000000000 -0.002309610 3 1 -0.002030725 0.000000000 0.001519592 4 1 0.000050033 0.000000000 -0.000057856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002309610 RMS 0.001172077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002423149 RMS 0.001002444 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 0.11777 R2 -0.05455 0.07579 R3 0.23892 -0.11275 0.87782 R4 -0.03587 0.01923 0.02306 0.56124 A1 0.00645 -0.00574 0.04582 -0.00236 0.16137 A2 -0.16962 0.14801 -0.38075 0.02215 -0.01616 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38268 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01610 0.15882 0.56100 1.09118 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.28013773D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00945719 RMS(Int)= 0.00005345 Iteration 2 RMS(Cart)= 0.00005104 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 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 12.80856 -0.00103 0.00000 0.00000 -0.00000 12.80856 R2 11.73980 0.00018 0.00000 0.01852 0.01852 11.75832 R3 1.82692 -0.00242 0.00000 -0.00493 -0.00493 1.82199 R4 1.82200 -0.00000 0.00000 -0.00001 -0.00001 1.82199 A1 1.81344 -0.00014 0.00000 0.00012 0.00012 1.81356 A2 2.13392 0.00023 0.00000 -0.01078 -0.01077 2.12315 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017060 0.001800 NO RMS Displacement 0.009451 0.001200 NO Predicted change in Energy=-6.396353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108172 -0.000000 -2.849562 2 8 0 -0.230642 -0.000000 3.927332 3 1 0 0.533585 0.000000 3.339490 4 1 0 -0.984953 0.000000 3.326822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.778000 0.000000 3 H 6.222236 0.964158 0.000000 4 H 6.238306 0.964156 1.518591 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.9100821 0.9426787 0.9406398 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6357993786 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6351999656 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003872 -0.000000 -0.000713 Rot= 1.000000 -0.000000 -0.000026 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.769000713 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016742 0.000000000 0.000847296 2 8 -0.000020811 0.000000000 -0.000832097 3 1 0.000038503 -0.000000000 -0.000015452 4 1 -0.000000950 -0.000000000 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847296 RMS 0.000343115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655014 RMS 0.000282075 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= -6.41D-06 DEPred=-6.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5962D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11861 R2 -0.05515 0.07616 R3 0.24256 -0.11491 0.89039 R4 -0.03583 0.01920 0.02325 0.56124 A1 0.00665 -0.00585 0.04645 -0.00234 0.16140 A2 -0.17097 0.14903 -0.38698 0.02211 -0.01651 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38481 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01579 0.15881 0.56099 1.10525 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00012838 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.80856 -0.00066 -0.00000 0.00000 0.00000 12.80856 R2 11.75832 -0.00019 0.00001 0.00022 0.00023 11.75855 R3 1.82199 -0.00008 -0.00000 0.00000 -0.00000 1.82199 R4 1.82199 0.00000 -0.00000 -0.00000 -0.00000 1.82199 A1 1.81356 0.00000 0.00000 0.00000 0.00000 1.81356 A2 2.12315 -0.00029 -0.00000 -0.00016 -0.00016 2.12299 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.164847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.778 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2222 -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) 103.9092 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6474 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978165 RMS(Int)= 0.00476849 Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00476843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476843 Iteration 1 RMS(Cart)= 0.00222490 RMS(Int)= 0.00108560 Iteration 2 RMS(Cart)= 0.00050652 RMS(Int)= 0.00117723 Iteration 3 RMS(Cart)= 0.00011537 RMS(Int)= 0.00122107 Iteration 4 RMS(Cart)= 0.00002628 RMS(Int)= 0.00123206 Iteration 5 RMS(Cart)= 0.00000599 RMS(Int)= 0.00123462 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123520 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105640 -0.000000 -2.859652 2 8 0 -0.228137 -0.000000 3.931243 3 1 0 0.532115 0.000000 3.334051 4 1 0 -0.988520 0.000000 3.338439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.792000 0.000000 3 H 6.226451 0.966758 0.000000 4 H 6.260656 0.964158 1.520642 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8328272 0.9387821 0.9367550 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5955022202 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5949031458 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004025 -0.000000 -0.009368 Rot= 1.000000 -0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768971970 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017421 0.000000000 0.000841797 2 8 0.001997564 0.000000000 -0.002302371 3 1 -0.002030098 -0.000000000 0.001518626 4 1 0.000049955 -0.000000000 -0.000058052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302371 RMS 0.001170238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421333 RMS 0.001001189 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 0.11861 R2 -0.05515 0.07616 R3 0.24256 -0.11491 0.89039 R4 -0.03583 0.01920 0.02325 0.56124 A1 0.00665 -0.00585 0.04645 -0.00234 0.16140 A2 -0.17097 0.14903 -0.38698 0.02211 -0.01651 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38481 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01587 0.15882 0.56100 1.10687 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27965778D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00957791 RMS(Int)= 0.00005489 Iteration 2 RMS(Cart)= 0.00005237 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 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 12.83502 -0.00102 0.00000 0.00000 -0.00000 12.83502 R2 11.76629 0.00018 0.00000 0.01873 0.01874 11.78502 R3 1.82691 -0.00242 0.00000 -0.00493 -0.00492 1.82198 R4 1.82199 -0.00000 0.00000 -0.00001 -0.00001 1.82198 A1 1.81356 -0.00014 0.00000 0.00012 0.00012 1.81368 A2 2.13404 0.00023 0.00000 -0.01093 -0.01092 2.12312 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.017265 0.001800 NO RMS Displacement 0.009571 0.001200 NO Predicted change in Energy=-6.393768D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.108021 -0.000000 -2.860084 2 8 0 -0.230782 -0.000000 3.930806 3 1 0 0.533609 0.000000 3.343188 4 1 0 -0.984988 0.000000 3.330172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.792000 0.000000 3 H 6.236367 0.964152 0.000000 4 H 6.252067 0.964151 1.518653 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.8740462 0.9387615 0.9367393 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.6074992086 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.6069001484 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003925 -0.000000 -0.000712 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768978378 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016612 0.000000000 0.000841232 2 8 -0.000020667 0.000000000 -0.000826077 3 1 0.000038215 -0.000000000 -0.000015420 4 1 -0.000000935 -0.000000000 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841232 RMS 0.000340646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650305 RMS 0.000280041 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= -6.41D-06 DEPred=-6.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6721D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11942 R2 -0.05574 0.07651 R3 0.24613 -0.11702 0.90292 R4 -0.03580 0.01917 0.02345 0.56124 A1 0.00685 -0.00596 0.04709 -0.00233 0.16143 A2 -0.17228 0.15003 -0.39310 0.02206 -0.01685 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38688 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01557 0.15881 0.56099 1.12078 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00012742 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.83502 -0.00065 -0.00000 0.00000 0.00000 12.83502 R2 11.78502 -0.00019 0.00001 0.00022 0.00023 11.78525 R3 1.82198 -0.00008 -0.00000 0.00000 -0.00000 1.82198 R4 1.82198 0.00000 -0.00000 -0.00000 -0.00000 1.82198 A1 1.81368 0.00000 0.00000 0.00000 0.00000 1.81368 A2 2.12312 -0.00029 -0.00000 -0.00015 -0.00016 2.12296 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.116217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.792 -DE/DX = -0.0007 ! ! R2 R(1,3) 6.2364 -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) 103.9159 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6456 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978287 RMS(Int)= 0.00476813 Iteration 2 RMS(Cart)= 0.00002339 RMS(Int)= 0.00476807 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476807 Iteration 1 RMS(Cart)= 0.00222484 RMS(Int)= 0.00108535 Iteration 2 RMS(Cart)= 0.00050643 RMS(Int)= 0.00117695 Iteration 3 RMS(Cart)= 0.00011533 RMS(Int)= 0.00122077 Iteration 4 RMS(Cart)= 0.00002627 RMS(Int)= 0.00123176 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00123431 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123489 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105492 -0.000000 -2.870174 2 8 0 -0.228274 -0.000000 3.934718 3 1 0 0.532140 0.000000 3.337746 4 1 0 -0.988556 0.000000 3.341792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.806000 0.000000 3 H 6.240581 0.966750 0.000000 4 H 6.274418 0.964153 1.520702 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7963145 0.9348892 0.9328787 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5673266807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5667279538 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004022 -0.000000 -0.009368 Rot= 1.000000 -0.000000 0.000026 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768949802 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017308 0.000000000 0.000835849 2 8 0.001997134 0.000000000 -0.002294859 3 1 -0.002029727 -0.000000000 0.001517221 4 1 0.000049901 -0.000000000 -0.000058211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294859 RMS 0.001168385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419585 RMS 0.000999946 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 0.11942 R2 -0.05574 0.07651 R3 0.24613 -0.11702 0.90292 R4 -0.03580 0.01917 0.02345 0.56124 A1 0.00685 -0.00596 0.04709 -0.00233 0.16143 A2 -0.17228 0.15003 -0.39310 0.02206 -0.01685 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38688 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01565 0.15881 0.56100 1.12242 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27847500D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969219 RMS(Int)= 0.00005627 Iteration 2 RMS(Cart)= 0.00005365 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.86148 -0.00102 0.00000 0.00000 -0.00000 12.86148 R2 11.79299 0.00018 0.00000 0.01893 0.01894 11.81193 R3 1.82689 -0.00242 0.00000 -0.00493 -0.00492 1.82197 R4 1.82198 -0.00000 0.00000 -0.00001 -0.00001 1.82197 A1 1.81368 -0.00014 0.00000 0.00012 0.00012 1.81379 A2 2.13401 0.00023 0.00000 -0.01107 -0.01106 2.12295 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.017459 0.001800 NO RMS Displacement 0.009685 0.001200 NO Predicted change in Energy=-6.387676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107897 -0.000000 -2.870606 2 8 0 -0.230965 -0.000000 3.934281 3 1 0 0.533667 0.000000 3.346985 4 1 0 -0.984987 0.000000 3.333423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.806000 0.000000 3 H 6.250603 0.964146 0.000000 4 H 6.265722 0.964147 1.518714 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.8374296 0.9348686 0.9328631 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5793146367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5787159236 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003975 0.000000 -0.000712 Rot= 1.000000 0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768956204 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016466 0.000000000 0.000835298 2 8 -0.000019979 0.000000000 -0.000820433 3 1 0.000037346 -0.000000000 -0.000015142 4 1 -0.000000901 -0.000000000 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835298 RMS 0.000338271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645713 RMS 0.000278041 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= -6.40D-06 DEPred=-6.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7440D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12021 R2 -0.05630 0.07685 R3 0.24959 -0.11907 0.91523 R4 -0.03576 0.01914 0.02365 0.56124 A1 0.00704 -0.00607 0.04772 -0.00232 0.16146 A2 -0.17355 0.15098 -0.39902 0.02201 -0.01718 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38887 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01535 0.15881 0.56099 1.13593 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00012462 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 12.86148 -0.00065 -0.00000 0.00000 0.00000 12.86148 R2 11.81193 -0.00019 0.00001 0.00021 0.00022 11.81215 R3 1.82197 -0.00008 -0.00000 0.00000 -0.00000 1.82197 R4 1.82197 0.00000 -0.00000 -0.00000 -0.00000 1.82197 A1 1.81379 0.00000 0.00000 0.00000 0.00000 1.81379 A2 2.12295 -0.00029 -0.00000 -0.00015 -0.00015 2.12279 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 0.000209 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.030980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.806 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2506 -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) 103.9227 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6358 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978425 RMS(Int)= 0.00476762 Iteration 2 RMS(Cart)= 0.00002340 RMS(Int)= 0.00476756 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476756 Iteration 1 RMS(Cart)= 0.00222468 RMS(Int)= 0.00108500 Iteration 2 RMS(Cart)= 0.00050628 RMS(Int)= 0.00117655 Iteration 3 RMS(Cart)= 0.00011527 RMS(Int)= 0.00122035 Iteration 4 RMS(Cart)= 0.00002625 RMS(Int)= 0.00123132 Iteration 5 RMS(Cart)= 0.00000598 RMS(Int)= 0.00123387 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123445 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105373 -0.000000 -2.880696 2 8 0 -0.228453 -0.000000 3.938193 3 1 0 0.532201 0.000000 3.341538 4 1 0 -0.988557 -0.000000 3.345047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.820000 0.000000 3 H 6.254814 0.966742 0.000000 4 H 6.288075 0.964148 1.520762 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7587638 0.9310204 0.9290264 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5392689259 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5386705408 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004020 0.000000 -0.009367 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768927794 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017178 0.000000000 0.000830026 2 8 0.001996939 0.000000000 -0.002287125 3 1 -0.002029634 -0.000000000 0.001515433 4 1 0.000049872 -0.000000000 -0.000058334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287125 RMS 0.001166540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417946 RMS 0.000998730 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 0.12021 R2 -0.05630 0.07685 R3 0.24959 -0.11907 0.91523 R4 -0.03576 0.01914 0.02365 0.56124 A1 0.00704 -0.00607 0.04772 -0.00232 0.16146 A2 -0.17355 0.15098 -0.39902 0.02201 -0.01718 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38887 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01543 0.15881 0.56100 1.13759 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27664378D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979854 RMS(Int)= 0.00005757 Iteration 2 RMS(Cart)= 0.00005485 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.88793 -0.00101 0.00000 0.00000 -0.00000 12.88793 R2 11.81989 0.00018 0.00000 0.01912 0.01913 11.83901 R3 1.82688 -0.00242 0.00000 -0.00492 -0.00492 1.82196 R4 1.82198 -0.00000 0.00000 -0.00001 -0.00001 1.82196 A1 1.81379 -0.00014 0.00000 0.00011 0.00011 1.81391 A2 2.13384 0.00023 0.00000 -0.01121 -0.01119 2.12265 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017639 0.001800 NO RMS Displacement 0.009791 0.001200 NO Predicted change in Energy=-6.378354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107800 0.000000 -2.881129 2 8 0 -0.231186 0.000000 3.937755 3 1 0 0.533756 -0.000000 3.350872 4 1 0 -0.984952 -0.000000 3.336584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.820000 0.000000 3 H 6.264937 0.964141 0.000000 4 H 6.279279 0.964142 1.518776 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.8003324 0.9310000 0.9290108 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5512449439 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5506465724 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004021 0.000000 -0.000713 Rot= 1.000000 0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768934188 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016304 -0.000000000 0.000829490 2 8 -0.000018761 -0.000000000 -0.000815160 3 1 0.000035914 0.000000000 -0.000014620 4 1 -0.000000848 0.000000000 0.000000289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829490 RMS 0.000335989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641237 RMS 0.000276075 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= -6.39D-06 DEPred=-6.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8109D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12095 R2 -0.05683 0.07716 R3 0.25289 -0.12101 0.92712 R4 -0.03573 0.01911 0.02384 0.56124 A1 0.00722 -0.00616 0.04833 -0.00231 0.16149 A2 -0.17474 0.15189 -0.40464 0.02196 -0.01750 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39076 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15880 0.56099 1.15048 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00012009 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 12.88793 -0.00064 -0.00000 0.00000 0.00000 12.88793 R2 11.83901 -0.00019 0.00001 0.00020 0.00021 11.83923 R3 1.82196 -0.00008 -0.00000 0.00000 -0.00000 1.82196 R4 1.82196 0.00000 -0.00000 -0.00000 -0.00000 1.82196 A1 1.81391 0.00000 0.00000 0.00000 0.00000 1.81391 A2 2.12265 -0.00028 -0.00001 -0.00014 -0.00015 2.12250 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-9.151260D-10 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) 6.2649 -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) 103.9294 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6187 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978574 RMS(Int)= 0.00476697 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00476691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476691 Iteration 1 RMS(Cart)= 0.00222441 RMS(Int)= 0.00108455 Iteration 2 RMS(Cart)= 0.00050608 RMS(Int)= 0.00117605 Iteration 3 RMS(Cart)= 0.00011519 RMS(Int)= 0.00121981 Iteration 4 RMS(Cart)= 0.00002622 RMS(Int)= 0.00123077 Iteration 5 RMS(Cart)= 0.00000597 RMS(Int)= 0.00123331 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123389 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105279 0.000000 -2.891218 2 8 0 -0.228669 0.000000 3.941668 3 1 0 0.532292 -0.000000 3.345419 4 1 0 -0.988527 -0.000000 3.348212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.834000 0.000000 3 H 6.269142 0.966735 0.000000 4 H 6.301636 0.964144 1.520822 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.7203147 0.9271757 0.9251979 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5113279745 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5107299258 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004019 0.000000 -0.009366 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768905943 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000017031 -0.000000000 0.000824326 2 8 0.001996994 -0.000000000 -0.002279219 3 1 -0.002029828 0.000000000 0.001513321 4 1 0.000049865 0.000000000 -0.000058427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279219 RMS 0.001164720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416448 RMS 0.000997556 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 0.12095 R2 -0.05683 0.07716 R3 0.25289 -0.12101 0.92712 R4 -0.03573 0.01911 0.02384 0.56124 A1 0.00722 -0.00616 0.04833 -0.00231 0.16149 A2 -0.17474 0.15189 -0.40464 0.02196 -0.01750 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39076 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15881 0.56100 1.15216 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27422696D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00989567 RMS(Int)= 0.00005878 Iteration 2 RMS(Cart)= 0.00005596 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.91439 -0.00101 0.00000 0.00000 -0.00000 12.91439 R2 11.84696 0.00018 0.00000 0.01929 0.01930 11.86626 R3 1.82686 -0.00242 0.00000 -0.00491 -0.00491 1.82195 R4 1.82197 -0.00000 0.00000 -0.00001 -0.00001 1.82196 A1 1.81391 -0.00014 0.00000 0.00011 0.00011 1.81403 A2 2.13355 0.00024 0.00000 -0.01133 -0.01131 2.12223 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017805 0.001800 NO RMS Displacement 0.009888 0.001200 NO Predicted change in Energy=-6.366118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107725 0.000000 -2.891651 2 8 0 -0.231442 0.000000 3.941229 3 1 0 0.533874 -0.000000 3.354841 4 1 0 -0.984889 -0.000000 3.339663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.834000 0.000000 3 H 6.279356 0.964136 0.000000 4 H 6.292749 0.964138 1.518838 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.7628801 0.9271554 0.9251824 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.5232894902 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.5226914549 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004063 0.000000 -0.000714 Rot= 1.000000 0.000000 -0.000023 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768912324 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016129 -0.000000000 0.000823806 2 8 -0.000017043 -0.000000000 -0.000810244 3 1 0.000033949 0.000000000 -0.000013862 4 1 -0.000000777 0.000000000 0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823806 RMS 0.000333797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636876 RMS 0.000274146 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= -6.38D-06 DEPred=-6.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D-01 6.8721D-02 Trust test= 1.00D+00 RLast= 2.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12165 R2 -0.05732 0.07745 R3 0.25598 -0.12281 0.93842 R4 -0.03570 0.01908 0.02402 0.56125 A1 0.00739 -0.00626 0.04891 -0.00230 0.16152 A2 -0.17586 0.15272 -0.40991 0.02192 -0.01779 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39252 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01496 0.15880 0.56099 1.16420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00011397 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.91439 -0.00064 -0.00000 0.00000 0.00000 12.91439 R2 11.86626 -0.00019 0.00001 0.00019 0.00020 11.86647 R3 1.82195 -0.00008 -0.00000 0.00000 -0.00000 1.82195 R4 1.82196 0.00000 -0.00000 -0.00000 -0.00000 1.82196 A1 1.81403 0.00000 0.00000 0.00000 0.00000 1.81403 A2 2.12223 -0.00028 -0.00001 -0.00013 -0.00014 2.12209 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 0.000015 0.000300 YES Maximum Displacement 0.000192 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-7.763888D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.834 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2794 -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) 103.936 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.595 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978736 RMS(Int)= 0.00476619 Iteration 2 RMS(Cart)= 0.00002343 RMS(Int)= 0.00476613 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476613 Iteration 1 RMS(Cart)= 0.00222405 RMS(Int)= 0.00108402 Iteration 2 RMS(Cart)= 0.00050584 RMS(Int)= 0.00117545 Iteration 3 RMS(Cart)= 0.00011510 RMS(Int)= 0.00121916 Iteration 4 RMS(Cart)= 0.00002619 RMS(Int)= 0.00123010 Iteration 5 RMS(Cart)= 0.00000596 RMS(Int)= 0.00123264 Iteration 6 RMS(Cart)= 0.00000136 RMS(Int)= 0.00123322 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105207 0.000000 -2.901739 2 8 0 -0.228920 0.000000 3.945143 3 1 0 0.532412 -0.000000 3.349380 4 1 0 -0.988468 -0.000000 3.351298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.848000 0.000000 3 H 6.283554 0.966726 0.000000 4 H 6.315111 0.964139 1.520881 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6811363 0.9233547 0.9213930 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4835028908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4829051732 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004018 -0.000000 -0.009365 Rot= 1.000000 -0.000000 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768884244 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016871 -0.000000000 0.000818745 2 8 0.001997300 -0.000000000 -0.002271192 3 1 -0.002030310 0.000000000 0.001510940 4 1 0.000049880 0.000000000 -0.000058493 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271192 RMS 0.001162940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415111 RMS 0.000996434 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 0.12165 R2 -0.05732 0.07745 R3 0.25598 -0.12281 0.93842 R4 -0.03570 0.01908 0.02402 0.56125 A1 0.00739 -0.00626 0.04891 -0.00230 0.16152 A2 -0.17586 0.15272 -0.40991 0.02192 -0.01779 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39252 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01504 0.15881 0.56100 1.16590 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.27129456D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00998246 RMS(Int)= 0.00005987 Iteration 2 RMS(Cart)= 0.00005696 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000528 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.94084 -0.00100 0.00000 0.00000 -0.00000 12.94084 R2 11.87420 0.00018 0.00000 0.01945 0.01946 11.89365 R3 1.82685 -0.00242 0.00000 -0.00491 -0.00490 1.82195 R4 1.82196 -0.00000 0.00000 -0.00001 -0.00001 1.82195 A1 1.81403 -0.00014 0.00000 0.00011 0.00011 1.81414 A2 2.13314 0.00024 0.00000 -0.01143 -0.01142 2.12172 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017953 0.001800 NO RMS Displacement 0.009974 0.001200 NO Predicted change in Energy=-6.351321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107670 0.000000 -2.902173 2 8 0 -0.231728 0.000000 3.944703 3 1 0 0.534015 -0.000000 3.358880 4 1 0 -0.984799 -0.000000 3.342673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.848000 0.000000 3 H 6.293850 0.964132 0.000000 4 H 6.306145 0.964134 1.518900 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.7252140 0.9233345 0.9213775 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4954477113 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4948500068 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004100 0.000000 -0.000715 Rot= 1.000000 0.000000 -0.000022 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768890610 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015942 -0.000000000 0.000818242 2 8 -0.000014864 -0.000000000 -0.000805666 3 1 0.000031496 0.000000000 -0.000012886 4 1 -0.000000690 0.000000000 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818242 RMS 0.000331694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632627 RMS 0.000272255 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= -6.37D-06 DEPred=-6.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9267D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12228 R2 -0.05777 0.07771 R3 0.25881 -0.12446 0.94896 R4 -0.03567 0.01905 0.02419 0.56125 A1 0.00755 -0.00634 0.04946 -0.00229 0.16155 A2 -0.17688 0.15348 -0.41474 0.02188 -0.01807 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39412 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01479 0.15880 0.56099 1.17691 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.00010642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 12.94084 -0.00063 -0.00000 0.00000 0.00000 12.94084 R2 11.89365 -0.00018 0.00001 0.00018 0.00019 11.89384 R3 1.82195 -0.00008 -0.00000 0.00000 -0.00000 1.82194 R4 1.82195 0.00000 -0.00000 -0.00000 -0.00000 1.82195 A1 1.81414 0.00000 0.00000 0.00000 0.00000 1.81414 A2 2.12172 -0.00028 -0.00001 -0.00012 -0.00013 2.12159 D1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-6.233232D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.848 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.2938 -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) 103.9426 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5657 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00978906 RMS(Int)= 0.00476530 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00476524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476524 Iteration 1 RMS(Cart)= 0.00222361 RMS(Int)= 0.00108341 Iteration 2 RMS(Cart)= 0.00050555 RMS(Int)= 0.00117477 Iteration 3 RMS(Cart)= 0.00011499 RMS(Int)= 0.00121843 Iteration 4 RMS(Cart)= 0.00002616 RMS(Int)= 0.00122935 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00123189 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123247 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105155 0.000000 -2.912261 2 8 0 -0.229199 0.000000 3.948618 3 1 0 0.532556 -0.000000 3.353409 4 1 0 -0.988384 -0.000000 3.354316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.862000 0.000000 3 H 6.298039 0.966718 0.000000 4 H 6.328513 0.964136 1.520940 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6414167 0.9195574 0.9176116 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4557927889 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4551953971 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004019 -0.000000 -0.009364 Rot= 1.000000 -0.000000 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768862693 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016697 -0.000000000 0.000813280 2 8 0.001997850 -0.000000000 -0.002263089 3 1 -0.002031068 0.000000000 0.001508344 4 1 0.000049915 0.000000000 -0.000058535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263089 RMS 0.001161211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002413948 RMS 0.000995371 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 0.12228 R2 -0.05777 0.07771 R3 0.25881 -0.12446 0.94896 R4 -0.03567 0.01905 0.02419 0.56125 A1 0.00755 -0.00634 0.04946 -0.00229 0.16155 A2 -0.17688 0.15348 -0.41474 0.02188 -0.01807 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39412 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01486 0.15880 0.56100 1.17863 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26792203D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01005805 RMS(Int)= 0.00006083 Iteration 2 RMS(Cart)= 0.00005784 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.96730 -0.00100 0.00000 0.00000 -0.00000 12.96730 R2 11.90157 0.00018 0.00000 0.01958 0.01959 11.92116 R3 1.82683 -0.00241 0.00000 -0.00490 -0.00489 1.82194 R4 1.82195 -0.00000 0.00000 -0.00001 -0.00001 1.82194 A1 1.81414 -0.00014 0.00000 0.00011 0.00011 1.81426 A2 2.13264 0.00024 0.00000 -0.01153 -0.01152 2.12113 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018082 0.001800 NO RMS Displacement 0.010050 0.001200 NO Predicted change in Energy=-6.334343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107632 -0.000000 -2.912696 2 8 0 -0.232039 -0.000000 3.948176 3 1 0 0.534176 0.000000 3.362978 4 1 0 -0.984687 0.000000 3.345624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.862000 0.000000 3 H 6.308407 0.964128 0.000000 4 H 6.319478 0.964131 1.518962 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.6874831 0.9195372 0.9175961 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4677191122 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4671217332 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004132 -0.000000 -0.000716 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768869042 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015744 0.000000000 0.000812795 2 8 -0.000012277 0.000000000 -0.000801398 3 1 0.000028609 -0.000000000 -0.000011715 4 1 -0.000000588 -0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812795 RMS 0.000329675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628486 RMS 0.000270405 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= -6.35D-06 DEPred=-6.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9743D-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 0.12284 R2 -0.05816 0.07794 R3 0.26135 -0.12593 0.95858 R4 -0.03565 0.01903 0.02435 0.56125 A1 0.00769 -0.00642 0.04995 -0.00228 0.16158 A2 -0.17778 0.15416 -0.41907 0.02184 -0.01831 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39556 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01463 0.15880 0.56098 1.18843 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00067. Iteration 1 RMS(Cart)= 0.00009763 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 12.96730 -0.00063 -0.00000 0.00000 0.00000 12.96730 R2 11.92116 -0.00018 0.00001 0.00016 0.00018 11.92134 R3 1.82194 -0.00009 -0.00000 0.00000 -0.00000 1.82194 R4 1.82194 0.00000 -0.00000 -0.00000 -0.00000 1.82194 A1 1.81426 0.00000 0.00000 0.00000 0.00000 1.81426 A2 2.12113 -0.00028 -0.00001 -0.00011 -0.00012 2.12101 D1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.650527D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.862 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3084 -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) 103.9492 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5316 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00979084 RMS(Int)= 0.00476433 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00476427 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476427 Iteration 1 RMS(Cart)= 0.00222311 RMS(Int)= 0.00108274 Iteration 2 RMS(Cart)= 0.00050523 RMS(Int)= 0.00117402 Iteration 3 RMS(Cart)= 0.00011487 RMS(Int)= 0.00121762 Iteration 4 RMS(Cart)= 0.00002612 RMS(Int)= 0.00122853 Iteration 5 RMS(Cart)= 0.00000594 RMS(Int)= 0.00123105 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123163 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105119 -0.000000 -2.922782 2 8 0 -0.229503 -0.000000 3.952093 3 1 0 0.532720 0.000000 3.357496 4 1 0 -0.988280 0.000000 3.357275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.876000 0.000000 3 H 6.312585 0.966710 0.000000 4 H 6.341852 0.964132 1.521000 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6013539 0.9157834 0.9138533 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4281968306 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4275997596 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004020 -0.000000 -0.009362 Rot= 1.000000 -0.000000 0.000023 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768841286 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016512 0.000000000 0.000807927 2 8 0.001998630 0.000000000 -0.002254956 3 1 -0.002032083 -0.000000000 0.001505586 4 1 0.000049966 -0.000000000 -0.000058558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002254956 RMS 0.001159542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412961 RMS 0.000994372 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 0.12284 R2 -0.05816 0.07794 R3 0.26135 -0.12593 0.95858 R4 -0.03565 0.01903 0.02435 0.56125 A1 0.00769 -0.00642 0.04995 -0.00228 0.16158 A2 -0.17778 0.15416 -0.41907 0.02184 -0.01831 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39556 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01470 0.15880 0.56099 1.19016 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26418826D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01012178 RMS(Int)= 0.00006165 Iteration 2 RMS(Cart)= 0.00005859 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.99376 -0.00099 0.00000 0.00000 -0.00000 12.99376 R2 11.92906 0.00018 0.00000 0.01970 0.01971 11.94876 R3 1.82682 -0.00241 0.00000 -0.00489 -0.00489 1.82193 R4 1.82195 -0.00000 0.00000 -0.00001 -0.00001 1.82194 A1 1.81426 -0.00014 0.00000 0.00011 0.00011 1.81437 A2 2.13206 0.00024 0.00000 -0.01161 -0.01159 2.12046 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018191 0.001800 NO RMS Displacement 0.010113 0.001200 NO Predicted change in Energy=-6.315579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107607 -0.000000 -2.923218 2 8 0 -0.232370 -0.000000 3.951649 3 1 0 0.534353 0.000000 3.367123 4 1 0 -0.984558 0.000000 3.348528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.876000 0.000000 3 H 6.323014 0.964124 0.000000 4 H 6.332760 0.964127 1.519025 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6498358 0.9157633 0.9138379 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4401032554 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4395061969 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004158 -0.000000 -0.000718 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768847617 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015539 0.000000000 0.000807460 2 8 -0.000009340 0.000000000 -0.000797408 3 1 0.000025353 -0.000000000 -0.000010377 4 1 -0.000000474 -0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807460 RMS 0.000327736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624447 RMS 0.000268596 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= -6.33D-06 DEPred=-6.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0144D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12333 R2 -0.05850 0.07812 R3 0.26358 -0.12720 0.96715 R4 -0.03562 0.01900 0.02449 0.56125 A1 0.00781 -0.00648 0.05040 -0.00227 0.16160 A2 -0.17857 0.15474 -0.42286 0.02181 -0.01852 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39680 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01449 0.15879 0.56098 1.19860 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00070. Iteration 1 RMS(Cart)= 0.00008778 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 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 12.99376 -0.00062 -0.00000 0.00000 0.00000 12.99376 R2 11.94876 -0.00018 0.00001 0.00014 0.00016 11.94892 R3 1.82193 -0.00009 -0.00000 0.00000 -0.00000 1.82193 R4 1.82194 0.00000 -0.00000 -0.00000 -0.00000 1.82194 A1 1.81437 0.00000 0.00000 0.00000 0.00000 1.81437 A2 2.12046 -0.00027 -0.00001 -0.00010 -0.00011 2.12036 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 0.000011 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.100978D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.876 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.323 -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) 103.9558 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4937 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00979268 RMS(Int)= 0.00476328 Iteration 2 RMS(Cart)= 0.00002346 RMS(Int)= 0.00476322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476322 Iteration 1 RMS(Cart)= 0.00222255 RMS(Int)= 0.00108203 Iteration 2 RMS(Cart)= 0.00050488 RMS(Int)= 0.00117321 Iteration 3 RMS(Cart)= 0.00011474 RMS(Int)= 0.00121675 Iteration 4 RMS(Cart)= 0.00002608 RMS(Int)= 0.00122764 Iteration 5 RMS(Cart)= 0.00000593 RMS(Int)= 0.00123016 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00123074 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00123087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105097 -0.000000 -2.933303 2 8 0 -0.229827 -0.000000 3.955568 3 1 0 0.532900 0.000000 3.361630 4 1 0 -0.988158 0.000000 3.360188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.890000 0.000000 3 H 6.327181 0.966702 0.000000 4 H 6.355142 0.964128 1.521058 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5611472 0.9120327 0.9101182 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4007142239 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4001174684 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004022 0.000000 -0.009361 Rot= 1.000000 0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768820019 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016319 0.000000000 0.000802682 2 8 0.001999617 0.000000000 -0.002246834 3 1 -0.002033330 -0.000000000 0.001502715 4 1 0.000050031 -0.000000000 -0.000058564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246834 RMS 0.001157937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412149 RMS 0.000993438 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 0.12333 R2 -0.05850 0.07812 R3 0.26358 -0.12720 0.96715 R4 -0.03562 0.01900 0.02449 0.56125 A1 0.00781 -0.00648 0.05040 -0.00227 0.16160 A2 -0.17857 0.15474 -0.42286 0.02181 -0.01852 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39680 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01456 0.15880 0.56099 1.20035 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.26017331D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01017321 RMS(Int)= 0.00006232 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.02021 -0.00099 0.00000 0.00000 -0.00000 13.02021 R2 11.95664 0.00018 0.00000 0.01979 0.01980 11.97644 R3 1.82680 -0.00241 0.00000 -0.00488 -0.00488 1.82192 R4 1.82194 -0.00000 0.00000 -0.00001 -0.00001 1.82193 A1 1.81437 -0.00014 0.00000 0.00011 0.00011 1.81448 A2 2.13141 0.00024 0.00000 -0.01167 -0.01166 2.11975 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018280 0.001800 NO RMS Displacement 0.010165 0.001200 NO Predicted change in Energy=-6.295431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107593 0.000000 -2.933741 2 8 0 -0.232716 0.000000 3.955122 3 1 0 0.534542 -0.000000 3.371303 4 1 0 -0.984415 -0.000000 3.351398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.890000 0.000000 3 H 6.337659 0.964121 0.000000 4 H 6.346006 0.964124 1.519087 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.6124121 0.9120125 0.9101027 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.4125997467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.4120030035 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004179 0.000000 -0.000720 Rot= 1.000000 0.000000 -0.000020 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768826330 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015328 -0.000000000 0.000802233 2 8 -0.000006119 -0.000000000 -0.000793661 3 1 0.000021796 0.000000000 -0.000008903 4 1 -0.000000349 0.000000000 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802233 RMS 0.000325871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620505 RMS 0.000266830 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= -6.31D-06 DEPred=-6.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0468D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12374 R2 -0.05878 0.07827 R3 0.26546 -0.12826 0.97455 R4 -0.03560 0.01898 0.02461 0.56125 A1 0.00792 -0.00654 0.05078 -0.00226 0.16162 A2 -0.17923 0.15522 -0.42606 0.02178 -0.01870 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39785 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01437 0.15879 0.56098 1.20730 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00007707 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.02021 -0.00062 -0.00000 0.00000 0.00000 13.02021 R2 11.97644 -0.00018 0.00001 0.00012 0.00014 11.97658 R3 1.82192 -0.00009 -0.00000 0.00000 -0.00000 1.82192 R4 1.82193 0.00000 -0.00000 -0.00000 -0.00000 1.82193 A1 1.81448 0.00000 0.00000 0.00000 0.00000 1.81448 A2 2.11975 -0.00027 -0.00001 -0.00009 -0.00010 2.11966 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 0.000010 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.659936D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.89 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3377 -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) 103.9623 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4529 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00979456 RMS(Int)= 0.00476218 Iteration 2 RMS(Cart)= 0.00002348 RMS(Int)= 0.00476212 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476212 Iteration 1 RMS(Cart)= 0.00222195 RMS(Int)= 0.00108127 Iteration 2 RMS(Cart)= 0.00050451 RMS(Int)= 0.00117237 Iteration 3 RMS(Cart)= 0.00011460 RMS(Int)= 0.00121584 Iteration 4 RMS(Cart)= 0.00002604 RMS(Int)= 0.00122671 Iteration 5 RMS(Cart)= 0.00000591 RMS(Int)= 0.00122922 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00122980 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00122993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105084 0.000000 -2.943825 2 8 0 -0.230165 0.000000 3.959042 3 1 0 0.533091 -0.000000 3.365797 4 1 0 -0.988024 -0.000000 3.363067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.904000 0.000000 3 H 6.341813 0.966695 0.000000 4 H 6.368396 0.964125 1.521117 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5209898 0.9083049 0.9064058 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3733442217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3727477769 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004024 -0.000000 -0.009359 Rot= 1.000000 -0.000000 0.000022 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768798889 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000016118 -0.000000000 0.000797541 2 8 0.002000785 -0.000000000 -0.002238760 3 1 -0.002034775 0.000000000 0.001499777 4 1 0.000050108 0.000000000 -0.000058558 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238760 RMS 0.001156399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002411500 RMS 0.000992569 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 0.12374 R2 -0.05878 0.07827 R3 0.26546 -0.12826 0.97455 R4 -0.03560 0.01898 0.02461 0.56125 A1 0.00792 -0.00654 0.05078 -0.00226 0.16162 A2 -0.17923 0.15522 -0.42606 0.02178 -0.01870 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39785 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01444 0.15880 0.56099 1.20906 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25595634D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01021210 RMS(Int)= 0.00006283 Iteration 2 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000571 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.04667 -0.00098 0.00000 0.00000 -0.00000 13.04667 R2 11.98429 0.00018 0.00000 0.01986 0.01987 12.00416 R3 1.82679 -0.00241 0.00000 -0.00487 -0.00487 1.82192 R4 1.82193 -0.00000 0.00000 -0.00001 -0.00001 1.82192 A1 1.81449 -0.00014 0.00000 0.00011 0.00011 1.81460 A2 2.13071 0.00024 0.00000 -0.01172 -0.01170 2.11901 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018348 0.001800 NO RMS Displacement 0.010203 0.001200 NO Predicted change in Energy=-6.274297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107584 0.000000 -2.944264 2 8 0 -0.233072 0.000000 3.958595 3 1 0 0.534737 -0.000000 3.375507 4 1 0 -0.984263 -0.000000 3.354244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.904000 0.000000 3 H 6.352328 0.964118 0.000000 4 H 6.359227 0.964120 1.519149 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.5753384 0.9082847 0.9063903 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3852082285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3846117957 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004193 0.000000 -0.000722 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768805179 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015114 -0.000000000 0.000797111 2 8 -0.000002681 -0.000000000 -0.000790120 3 1 0.000018012 0.000000000 -0.000007325 4 1 -0.000000217 0.000000000 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797111 RMS 0.000324074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616654 RMS 0.000265107 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= -6.29D-06 DEPred=-6.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0712D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12407 R2 -0.05900 0.07838 R3 0.26698 -0.12910 0.98071 R4 -0.03559 0.01897 0.02472 0.56125 A1 0.00800 -0.00658 0.05110 -0.00226 0.16163 A2 -0.17976 0.15559 -0.42864 0.02175 -0.01885 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39868 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01426 0.15879 0.56098 1.21442 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00006573 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.04667 -0.00062 -0.00000 0.00000 0.00000 13.04667 R2 12.00416 -0.00018 0.00001 0.00010 0.00012 12.00428 R3 1.82192 -0.00009 -0.00000 0.00000 -0.00000 1.82192 R4 1.82192 -0.00000 -0.00000 -0.00000 -0.00000 1.82192 A1 1.81460 0.00000 0.00000 0.00000 0.00000 1.81460 A2 2.11901 -0.00027 -0.00001 -0.00007 -0.00008 2.11893 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 0.000008 0.000300 YES Maximum Displacement 0.000111 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.931996D-11 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) 6.3523 -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) 103.9687 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4103 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00979646 RMS(Int)= 0.00476104 Iteration 2 RMS(Cart)= 0.00002349 RMS(Int)= 0.00476098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00476098 Iteration 1 RMS(Cart)= 0.00222133 RMS(Int)= 0.00108050 Iteration 2 RMS(Cart)= 0.00050413 RMS(Int)= 0.00117150 Iteration 3 RMS(Cart)= 0.00011446 RMS(Int)= 0.00121490 Iteration 4 RMS(Cart)= 0.00002599 RMS(Int)= 0.00122575 Iteration 5 RMS(Cart)= 0.00000590 RMS(Int)= 0.00122826 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00122883 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105077 0.000000 -2.954346 2 8 0 -0.230513 0.000000 3.962517 3 1 0 0.533289 -0.000000 3.369988 4 1 0 -0.987881 -0.000000 3.365923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.918000 0.000000 3 H 6.356470 0.966687 0.000000 4 H 6.381625 0.964122 1.521175 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4810633 0.9045999 0.9027161 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3460861344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3454899953 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004026 -0.000000 -0.009356 Rot= 1.000000 -0.000000 0.000022 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768777893 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015913 -0.000000000 0.000792500 2 8 0.002002099 -0.000000000 -0.002230770 3 1 -0.002036379 0.000000000 0.001496812 4 1 0.000050194 0.000000000 -0.000058542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230770 RMS 0.001154927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410996 RMS 0.000991760 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 0.12407 R2 -0.05900 0.07838 R3 0.26698 -0.12910 0.98071 R4 -0.03559 0.01897 0.02472 0.56125 A1 0.00800 -0.00658 0.05110 -0.00226 0.16163 A2 -0.17976 0.15559 -0.42864 0.02175 -0.01885 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39868 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01434 0.15880 0.56099 1.21620 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.25161385D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01023845 RMS(Int)= 0.00006319 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.07313 -0.00098 0.00000 0.00000 -0.00000 13.07312 R2 12.01199 0.00018 0.00000 0.01991 0.01992 12.03191 R3 1.82677 -0.00241 0.00000 -0.00487 -0.00486 1.82191 R4 1.82193 -0.00000 0.00000 -0.00001 -0.00001 1.82192 A1 1.81460 -0.00014 0.00000 0.00011 0.00011 1.81471 A2 2.12998 0.00025 0.00000 -0.01175 -0.01174 2.11825 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018394 0.001800 NO RMS Displacement 0.010230 0.001200 NO Predicted change in Energy=-6.252558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107579 0.000000 -2.954787 2 8 0 -0.233433 0.000000 3.962068 3 1 0 0.534936 -0.000000 3.379722 4 1 0 -0.984106 -0.000000 3.357078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.918000 0.000000 3 H 6.367011 0.964115 0.000000 4 H 6.372436 0.964117 1.519210 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5387237 0.9045798 0.9027006 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3579283913 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3573322640 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004202 0.000000 -0.000724 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768784160 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014898 -0.000000000 0.000792085 2 8 0.000000898 -0.000000000 -0.000786744 3 1 0.000014079 0.000000000 -0.000005678 4 1 -0.000000079 0.000000000 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792085 RMS 0.000322338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612885 RMS 0.000263428 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= -6.27D-06 DEPred=-6.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0876D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12431 R2 -0.05915 0.07846 R3 0.26812 -0.12970 0.98555 R4 -0.03557 0.01895 0.02481 0.56125 A1 0.00806 -0.00661 0.05136 -0.00225 0.16165 A2 -0.18015 0.15587 -0.43059 0.02173 -0.01896 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39931 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01418 0.15879 0.56098 1.21992 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00075. Iteration 1 RMS(Cart)= 0.00005406 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.07312 -0.00061 -0.00000 0.00000 0.00000 13.07313 R2 12.03191 -0.00018 0.00002 0.00008 0.00010 12.03201 R3 1.82191 -0.00010 -0.00000 0.00000 -0.00000 1.82191 R4 1.82192 -0.00000 -0.00000 -0.00000 -0.00000 1.82192 A1 1.81471 0.00000 0.00000 0.00000 0.00000 1.81471 A2 2.11825 -0.00026 -0.00001 -0.00006 -0.00007 2.11818 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 0.000006 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.485715D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.918 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.367 -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) 103.9751 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3667 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00979837 RMS(Int)= 0.00475989 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00475983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475983 Iteration 1 RMS(Cart)= 0.00222069 RMS(Int)= 0.00107971 Iteration 2 RMS(Cart)= 0.00050374 RMS(Int)= 0.00117062 Iteration 3 RMS(Cart)= 0.00011432 RMS(Int)= 0.00121395 Iteration 4 RMS(Cart)= 0.00002595 RMS(Int)= 0.00122477 Iteration 5 RMS(Cart)= 0.00000589 RMS(Int)= 0.00122728 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00122785 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105074 0.000000 -2.964867 2 8 0 -0.230866 0.000000 3.965991 3 1 0 0.533491 -0.000000 3.374190 4 1 0 -0.987733 -0.000000 3.368768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.932000 0.000000 3 H 6.371139 0.966679 0.000000 4 H 6.394843 0.964118 1.521233 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4415341 0.9009176 0.8990489 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3189393546 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3183435165 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004029 -0.000000 -0.009354 Rot= 1.000000 -0.000000 0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768757026 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015706 -0.000000000 0.000787551 2 8 0.002003514 -0.000000000 -0.002222887 3 1 -0.002038091 0.000000000 0.001493854 4 1 0.000050284 0.000000000 -0.000058518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002222887 RMS 0.001153514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410607 RMS 0.000991001 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 0.12431 R2 -0.05915 0.07846 R3 0.26812 -0.12970 0.98555 R4 -0.03557 0.01895 0.02481 0.56125 A1 0.00806 -0.00661 0.05136 -0.00225 0.16165 A2 -0.18015 0.15587 -0.43059 0.02173 -0.01896 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39931 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01426 0.15879 0.56099 1.22171 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24721834D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01025248 RMS(Int)= 0.00006339 Iteration 2 RMS(Cart)= 0.00006017 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.09958 -0.00097 0.00000 0.00000 -0.00000 13.09958 R2 12.03971 0.00018 0.00000 0.01994 0.01995 12.05965 R3 1.82676 -0.00241 0.00000 -0.00486 -0.00485 1.82191 R4 1.82192 -0.00000 0.00000 -0.00001 -0.00001 1.82191 A1 1.81471 -0.00014 0.00000 0.00011 0.00011 1.81482 A2 2.12924 0.00025 0.00000 -0.01177 -0.01175 2.11749 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018420 0.001800 NO RMS Displacement 0.010244 0.001200 NO Predicted change in Energy=-6.230578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107574 0.000000 -2.965310 2 8 0 -0.233794 0.000000 3.965541 3 1 0 0.535134 -0.000000 3.383938 4 1 0 -0.983947 -0.000000 3.359913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.932000 0.000000 3 H 6.381694 0.964112 0.000000 4 H 6.385645 0.964114 1.519271 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.5026580 0.9008974 0.8990334 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3307600059 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3301641793 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004205 0.000000 -0.000726 Rot= 1.000000 0.000000 -0.000018 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768763272 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014684 -0.000000000 0.000787149 2 8 0.000004533 -0.000000000 -0.000783484 3 1 0.000010091 0.000000000 -0.000004002 4 1 0.000000060 0.000000000 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787149 RMS 0.000320651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609192 RMS 0.000261791 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= -6.25D-06 DEPred=-6.23D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.0962D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12446 R2 -0.05924 0.07849 R3 0.26889 -0.13008 0.98905 R4 -0.03556 0.01894 0.02487 0.56125 A1 0.00810 -0.00663 0.05154 -0.00225 0.16166 A2 -0.18041 0.15603 -0.43191 0.02172 -0.01903 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39971 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01412 0.15879 0.56097 1.22377 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.09958 -0.00061 -0.00000 0.00000 0.00000 13.09958 R2 12.05965 -0.00018 0.00002 0.00006 0.00008 12.05973 R3 1.82191 -0.00010 -0.00000 0.00000 -0.00000 1.82190 R4 1.82191 -0.00000 -0.00000 -0.00000 -0.00000 1.82191 A1 1.81482 0.00000 0.00000 0.00000 0.00000 1.81482 A2 2.11749 -0.00026 -0.00001 -0.00004 -0.00005 2.11743 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 0.000072 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.430525D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.932 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3817 -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) 103.9815 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3231 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980026 RMS(Int)= 0.00475873 Iteration 2 RMS(Cart)= 0.00002352 RMS(Int)= 0.00475867 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475867 Iteration 1 RMS(Cart)= 0.00222005 RMS(Int)= 0.00107893 Iteration 2 RMS(Cart)= 0.00050335 RMS(Int)= 0.00116974 Iteration 3 RMS(Cart)= 0.00011417 RMS(Int)= 0.00121301 Iteration 4 RMS(Cart)= 0.00002590 RMS(Int)= 0.00122380 Iteration 5 RMS(Cart)= 0.00000588 RMS(Int)= 0.00122630 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122687 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105070 -0.000000 -2.975389 2 8 0 -0.231219 -0.000000 3.969466 3 1 0 0.533691 0.000000 3.378393 4 1 0 -0.987584 0.000000 3.371612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.946000 0.000000 3 H 6.385809 0.966672 0.000000 4 H 6.408061 0.964115 1.521291 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4025502 0.8972576 0.8954039 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2919033940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2913078521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004032 -0.000000 -0.009352 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768736288 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015499 0.000000000 0.000782684 2 8 0.002004967 0.000000000 -0.002215124 3 1 -0.002039842 -0.000000000 0.001490925 4 1 0.000050374 -0.000000000 -0.000058485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215124 RMS 0.001152145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410279 RMS 0.000990275 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 0.12446 R2 -0.05924 0.07849 R3 0.26889 -0.13008 0.98905 R4 -0.03556 0.01894 0.02487 0.56125 A1 0.00810 -0.00663 0.05154 -0.00225 0.16166 A2 -0.18041 0.15603 -0.43191 0.02172 -0.01903 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39971 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01419 0.15879 0.56098 1.22556 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24283723D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01025472 RMS(Int)= 0.00006343 Iteration 2 RMS(Cart)= 0.00006021 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.12604 -0.00097 0.00000 0.00000 -0.00000 13.12604 R2 12.06743 0.00018 0.00000 0.01994 0.01995 12.08738 R3 1.82675 -0.00241 0.00000 -0.00485 -0.00484 1.82190 R4 1.82191 -0.00000 0.00000 -0.00001 -0.00001 1.82191 A1 1.81482 -0.00014 0.00000 0.00011 0.00011 1.81493 A2 2.12849 0.00025 0.00000 -0.01177 -0.01175 2.11674 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.018426 0.001800 NO RMS Displacement 0.010246 0.001200 NO Predicted change in Energy=-6.208692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107567 0.000000 -2.975832 2 8 0 -0.234151 0.000000 3.969014 3 1 0 0.535328 -0.000000 3.388143 4 1 0 -0.983792 -0.000000 3.362757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.946000 0.000000 3 H 6.396366 0.964110 0.000000 4 H 6.398866 0.964111 1.519332 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.4672126 0.8972375 0.8953884 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.3037029630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.3031074323 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004202 0.000000 -0.000729 Rot= 1.000000 0.000000 -0.000018 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768742512 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014473 -0.000000000 0.000782287 2 8 0.000008117 -0.000000000 -0.000780277 3 1 0.000006158 0.000000000 -0.000002345 4 1 0.000000197 0.000000000 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782287 RMS 0.000318999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605559 RMS 0.000260190 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 5.0454D-01 7.0973D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12454 R2 -0.05928 0.07848 R3 0.26930 -0.13023 0.99123 R4 -0.03555 0.01894 0.02492 0.56125 A1 0.00813 -0.00664 0.05165 -0.00224 0.16166 A2 -0.18053 0.15610 -0.43260 0.02171 -0.01907 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39991 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01408 0.15879 0.56097 1.22599 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00080. Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000001 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 13.12604 -0.00061 -0.00000 0.00000 0.00000 13.12604 R2 12.08738 -0.00018 0.00002 0.00004 0.00006 12.08744 R3 1.82190 -0.00010 -0.00000 0.00000 -0.00000 1.82190 R4 1.82191 -0.00000 -0.00000 -0.00000 -0.00000 1.82190 A1 1.81493 0.00000 0.00000 0.00000 0.00000 1.81493 A2 2.11674 -0.00026 -0.00001 -0.00003 -0.00004 2.11670 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 0.000053 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.942361D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.946 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.3964 -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) 103.9878 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2802 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980212 RMS(Int)= 0.00475760 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00475754 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475754 Iteration 1 RMS(Cart)= 0.00221943 RMS(Int)= 0.00107816 Iteration 2 RMS(Cart)= 0.00050297 RMS(Int)= 0.00116887 Iteration 3 RMS(Cart)= 0.00011403 RMS(Int)= 0.00121207 Iteration 4 RMS(Cart)= 0.00002586 RMS(Int)= 0.00122285 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122534 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122591 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105064 0.000000 -2.985910 2 8 0 -0.231567 0.000000 3.972940 3 1 0 0.533888 -0.000000 3.382585 4 1 0 -0.987438 -0.000000 3.374467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.960000 0.000000 3 H 6.400468 0.966665 0.000000 4 H 6.421291 0.964112 1.521348 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3642369 0.8936199 0.8917810 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2649778959 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2643826456 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004034 0.000000 -0.009350 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768715675 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015293 -0.000000000 0.000777882 2 8 0.002006378 -0.000000000 -0.002207474 3 1 -0.002041542 0.000000000 0.001488033 4 1 0.000050456 0.000000000 -0.000058441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207474 RMS 0.001150794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409939 RMS 0.000989556 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 0.12454 R2 -0.05928 0.07848 R3 0.26930 -0.13023 0.99123 R4 -0.03555 0.01894 0.02492 0.56125 A1 0.00813 -0.00664 0.05165 -0.00224 0.16166 A2 -0.18053 0.15610 -0.43260 0.02171 -0.01907 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39991 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01415 0.15879 0.56098 1.22779 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23853220D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01024608 RMS(Int)= 0.00006334 Iteration 2 RMS(Cart)= 0.00006012 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.15249 -0.00096 0.00000 0.00000 -0.00000 13.15249 R2 12.09513 0.00018 0.00000 0.01993 0.01994 12.11507 R3 1.82673 -0.00241 0.00000 -0.00484 -0.00483 1.82190 R4 1.82191 -0.00000 0.00000 -0.00001 -0.00001 1.82190 A1 1.81493 -0.00014 0.00000 0.00011 0.00011 1.81504 A2 2.12776 0.00025 0.00000 -0.01176 -0.01174 2.11602 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.018414 0.001800 NO RMS Displacement 0.010237 0.001200 NO Predicted change in Energy=-6.187209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107553 0.000000 -2.986355 2 8 0 -0.234499 0.000000 3.972487 3 1 0 0.535514 -0.000000 3.392329 4 1 0 -0.983644 -0.000000 3.365621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.960000 0.000000 3 H 6.411018 0.964107 0.000000 4 H 6.412109 0.964108 1.519392 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.4324387 0.8935998 0.8917655 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2767572735 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2761620342 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004194 -0.000000 -0.000731 Rot= 1.000000 -0.000000 -0.000017 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768721878 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014267 -0.000000000 0.000777486 2 8 0.000011525 -0.000000000 -0.000777041 3 1 0.000002411 0.000000000 -0.000000775 4 1 0.000000330 0.000000000 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777486 RMS 0.000317362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601967 RMS 0.000258618 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= -6.20D-06 DEPred=-6.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0915D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12453 R2 -0.05925 0.07844 R3 0.26935 -0.13017 0.99213 R4 -0.03555 0.01893 0.02495 0.56125 A1 0.00813 -0.00663 0.05170 -0.00224 0.16166 A2 -0.18053 0.15607 -0.43270 0.02170 -0.01908 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39991 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01405 0.15879 0.56097 1.22666 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00002035 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.15249 -0.00060 -0.00000 0.00000 0.00000 13.15249 R2 12.11507 -0.00017 0.00002 0.00002 0.00004 12.11511 R3 1.82190 -0.00011 -0.00000 0.00000 -0.00000 1.82189 R4 1.82190 -0.00000 -0.00000 -0.00000 -0.00000 1.82190 A1 1.81504 0.00000 0.00000 0.00000 0.00000 1.81504 A2 2.11602 -0.00025 -0.00001 -0.00002 -0.00002 2.11599 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=-2.199569D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.96 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.411 -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) 103.9941 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2389 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980394 RMS(Int)= 0.00475650 Iteration 2 RMS(Cart)= 0.00002354 RMS(Int)= 0.00475643 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475643 Iteration 1 RMS(Cart)= 0.00221882 RMS(Int)= 0.00107741 Iteration 2 RMS(Cart)= 0.00050260 RMS(Int)= 0.00116803 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00121117 Iteration 4 RMS(Cart)= 0.00002581 RMS(Int)= 0.00122192 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122441 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122497 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105053 0.000000 -2.996431 2 8 0 -0.231908 0.000000 3.976415 3 1 0 0.534077 -0.000000 3.386759 4 1 0 -0.987298 -0.000000 3.377340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.974000 0.000000 3 H 6.415107 0.966657 0.000000 4 H 6.434541 0.964109 1.521405 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.3266764 0.8900043 0.8881801 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2381623904 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2375674271 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004037 -0.000000 -0.009348 Rot= 1.000000 -0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768695187 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015089 -0.000000000 0.000773126 2 8 0.002007692 -0.000000000 -0.002199942 3 1 -0.002043128 0.000000000 0.001485202 4 1 0.000050525 0.000000000 -0.000058386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199942 RMS 0.001149445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409539 RMS 0.000988825 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 0.12453 R2 -0.05925 0.07844 R3 0.26935 -0.13017 0.99213 R4 -0.03555 0.01893 0.02495 0.56125 A1 0.00813 -0.00663 0.05170 -0.00224 0.16166 A2 -0.18053 0.15607 -0.43270 0.02170 -0.01908 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39991 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01412 0.15879 0.56098 1.22846 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23436307D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01022759 RMS(Int)= 0.00006312 Iteration 2 RMS(Cart)= 0.00005992 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.17895 -0.00096 0.00000 0.00000 -0.00000 13.17895 R2 12.12280 0.00018 0.00000 0.01990 0.01991 12.14270 R3 1.82672 -0.00241 0.00000 -0.00483 -0.00483 1.82189 R4 1.82190 -0.00000 0.00000 -0.00001 -0.00001 1.82189 A1 1.81504 -0.00014 0.00000 0.00011 0.00011 1.81515 A2 2.12706 0.00025 0.00000 -0.01173 -0.01172 2.11534 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.018385 0.001800 NO RMS Displacement 0.010219 0.001200 NO Predicted change in Energy=-6.166424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107532 0.000000 -2.996878 2 8 0 -0.234835 0.000000 3.975960 3 1 0 0.535690 -0.000000 3.396488 4 1 0 -0.983504 -0.000000 3.368513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.974000 0.000000 3 H 6.425641 0.964104 0.000000 4 H 6.425382 0.964104 1.519452 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3983463 0.8899841 0.8881645 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2499227165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2493277640 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004182 -0.000000 -0.000733 Rot= 1.000000 -0.000000 -0.000017 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768701368 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014066 -0.000000000 0.000772770 2 8 0.000014676 -0.000000000 -0.000773705 3 1 -0.000001085 0.000000000 0.000000602 4 1 0.000000475 0.000000000 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773705 RMS 0.000315728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598393 RMS 0.000257064 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= -6.18D-06 DEPred=-6.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 5.0454D-01 7.0794D-02 Trust test= 1.00D+00 RLast= 2.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12445 R2 -0.05918 0.07837 R3 0.26907 -0.12991 0.99180 R4 -0.03555 0.01893 0.02495 0.56125 A1 0.00811 -0.00661 0.05168 -0.00224 0.16166 A2 -0.18040 0.15596 -0.43224 0.02170 -0.01905 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39973 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01404 0.15879 0.56097 1.22583 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000001 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 13.17895 -0.00060 -0.00000 0.00000 0.00000 13.17895 R2 12.14270 -0.00017 0.00001 0.00000 0.00002 12.14272 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 1.81515 -0.00000 0.00000 0.00000 0.00000 1.81515 A2 2.11534 -0.00025 -0.00001 -0.00000 -0.00001 2.11533 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=-2.243027D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.974 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4256 -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) 104.0003 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1999 -DE/DX = -0.0003 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980571 RMS(Int)= 0.00475544 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00475538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475538 Iteration 1 RMS(Cart)= 0.00221824 RMS(Int)= 0.00107669 Iteration 2 RMS(Cart)= 0.00050224 RMS(Int)= 0.00116722 Iteration 3 RMS(Cart)= 0.00011376 RMS(Int)= 0.00121030 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00122103 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00122351 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122407 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105034 0.000000 -3.006953 2 8 0 -0.232236 0.000000 3.979889 3 1 0 0.534255 -0.000000 3.390903 4 1 0 -0.987168 -0.000000 3.380242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.988000 0.000000 3 H 6.429716 0.966651 0.000000 4 H 6.447823 0.964106 1.521461 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2898396 0.8864106 0.8846009 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2114551713 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2108604906 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004039 0.000000 -0.009346 Rot= 1.000000 0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768674820 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014891 -0.000000000 0.000768434 2 8 0.002009087 -0.000000000 -0.002192675 3 1 -0.002044777 0.000000000 0.001482568 4 1 0.000050581 0.000000000 -0.000058328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192675 RMS 0.001148189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409286 RMS 0.000988164 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 0.12445 R2 -0.05918 0.07837 R3 0.26907 -0.12991 0.99180 R4 -0.03555 0.01893 0.02495 0.56125 A1 0.00811 -0.00661 0.05168 -0.00224 0.16166 A2 -0.18040 0.15596 -0.43224 0.02170 -0.01905 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39973 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01412 0.15879 0.56098 1.22764 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23031252D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01019839 RMS(Int)= 0.00006276 Iteration 2 RMS(Cart)= 0.00005959 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.20541 -0.00095 0.00000 0.00000 -0.00000 13.20541 R2 12.15040 0.00019 0.00000 0.01985 0.01985 12.17026 R3 1.82670 -0.00241 0.00000 -0.00482 -0.00482 1.82189 R4 1.82190 -0.00000 0.00000 -0.00001 -0.00001 1.82189 A1 1.81515 -0.00014 0.00000 0.00011 0.00011 1.81525 A2 2.12639 0.00025 0.00000 -0.01170 -0.01168 2.11471 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.018338 0.001800 NO RMS Displacement 0.010190 0.001200 NO Predicted change in Energy=-6.146249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107501 0.000000 -3.007401 2 8 0 -0.235155 0.000000 3.979433 3 1 0 0.535852 -0.000000 3.400607 4 1 0 -0.983379 -0.000000 3.371443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 6.988000 0.000000 3 H 6.440223 0.964101 0.000000 4 H 6.438696 0.964101 1.519511 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3647943 0.8863904 0.8845853 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.2231969080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.2226022378 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004165 -0.000000 -0.000735 Rot= 1.000000 -0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768680981 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013874 -0.000000000 0.000768138 2 8 0.000017908 -0.000000000 -0.000770501 3 1 -0.000004648 0.000000000 0.000002024 4 1 0.000000614 0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770501 RMS 0.000314145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594886 RMS 0.000255549 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= -6.16D-06 DEPred=-6.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0604D-02 Trust test= 1.00D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12430 R2 -0.05905 0.07827 R3 0.26847 -0.12946 0.99022 R4 -0.03555 0.01894 0.02493 0.56125 A1 0.00807 -0.00659 0.05158 -0.00224 0.16166 A2 -0.18016 0.15575 -0.43122 0.02171 -0.01899 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39936 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01405 0.15879 0.56097 1.22349 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00000350 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 13.20541 -0.00059 -0.00000 0.00000 0.00000 13.20541 R2 12.17026 -0.00017 0.00001 -0.00002 -0.00000 12.17025 R3 1.82189 -0.00011 -0.00000 -0.00000 -0.00000 1.82188 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 2.11471 -0.00025 -0.00001 0.00001 0.00000 2.11471 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 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.064634D-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) 6.4402 -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) 104.0064 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1638 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980741 RMS(Int)= 0.00475444 Iteration 2 RMS(Cart)= 0.00002357 RMS(Int)= 0.00475438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475438 Iteration 1 RMS(Cart)= 0.00221770 RMS(Int)= 0.00107601 Iteration 2 RMS(Cart)= 0.00050191 RMS(Int)= 0.00116646 Iteration 3 RMS(Cart)= 0.00011364 RMS(Int)= 0.00120948 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00122019 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122267 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122323 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105004 0.000000 -3.017474 2 8 0 -0.232548 0.000000 3.983364 3 1 0 0.534420 -0.000000 3.395010 4 1 0 -0.987051 -0.000000 3.383182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.002000 0.000000 3 H 6.444285 0.966644 0.000000 4 H 6.461146 0.964102 1.521517 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2537159 0.8828385 0.8810432 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1848551727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1842607702 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004042 -0.000000 -0.009344 Rot= 1.000000 -0.000000 0.000018 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768654573 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014701 -0.000000000 0.000763832 2 8 0.002010612 -0.000000000 -0.002185725 3 1 -0.002046557 0.000000000 0.001480180 4 1 0.000050647 0.000000000 -0.000058287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185725 RMS 0.001147058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409254 RMS 0.000987605 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 0.12430 R2 -0.05905 0.07827 R3 0.26847 -0.12946 0.99022 R4 -0.03555 0.01894 0.02493 0.56125 A1 0.00807 -0.00659 0.05158 -0.00224 0.16166 A2 -0.18016 0.15575 -0.43122 0.02171 -0.01899 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39936 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01413 0.15879 0.56098 1.22530 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22649912D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01015915 RMS(Int)= 0.00006228 Iteration 2 RMS(Cart)= 0.00005914 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.23186 -0.00095 0.00000 0.00000 -0.00000 13.23186 R2 12.17793 0.00019 0.00000 0.01978 0.01978 12.19772 R3 1.82669 -0.00241 0.00000 -0.00482 -0.00481 1.82188 R4 1.82189 -0.00000 0.00000 -0.00001 -0.00001 1.82188 A1 1.81526 -0.00014 0.00000 0.00011 0.00011 1.81536 A2 2.12578 0.00026 0.00000 -0.01165 -0.01163 2.11414 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.018273 0.001800 NO RMS Displacement 0.010151 0.001200 NO Predicted change in Energy=-6.127277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107456 -0.000000 -3.017923 2 8 0 -0.235455 -0.000000 3.982907 3 1 0 0.535998 0.000000 3.404679 4 1 0 -0.983269 0.000000 3.374419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.002000 0.000000 3 H 6.454755 0.964099 0.000000 4 H 6.452060 0.964098 1.519569 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.3318300 0.8828184 0.8810276 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1965795777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1959851854 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004143 -0.000000 -0.000736 Rot= 1.000000 -0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768660714 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013692 0.000000000 0.000763566 2 8 0.000021160 0.000000000 -0.000767420 3 1 -0.000008193 -0.000000000 0.000003496 4 1 0.000000726 -0.000000000 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767420 RMS 0.000312607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591436 RMS 0.000254068 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0349D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12408 R2 -0.05887 0.07813 R3 0.26753 -0.12882 0.98740 R4 -0.03556 0.01894 0.02489 0.56125 A1 0.00802 -0.00655 0.05144 -0.00225 0.16165 A2 -0.17981 0.15546 -0.42963 0.02172 -0.01889 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39879 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01409 0.15879 0.56097 1.21966 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00063. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.23186 -0.00059 -0.00000 0.00000 0.00000 13.23186 R2 12.19772 -0.00017 0.00001 -0.00004 -0.00002 12.19769 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 1.81536 -0.00000 0.00000 0.00000 0.00000 1.81536 A2 2.11414 -0.00024 -0.00001 0.00003 0.00002 2.11416 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 0.000024 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.676796D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.002 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4548 -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) 104.0125 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1315 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980904 RMS(Int)= 0.00475352 Iteration 2 RMS(Cart)= 0.00002358 RMS(Int)= 0.00475345 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475345 Iteration 1 RMS(Cart)= 0.00221722 RMS(Int)= 0.00107538 Iteration 2 RMS(Cart)= 0.00050161 RMS(Int)= 0.00116576 Iteration 3 RMS(Cart)= 0.00011353 RMS(Int)= 0.00120872 Iteration 4 RMS(Cart)= 0.00002570 RMS(Int)= 0.00121942 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122189 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122245 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104961 -0.000000 -3.027995 2 8 0 -0.232840 -0.000000 3.986839 3 1 0 0.534568 0.000000 3.399069 4 1 0 -0.986949 0.000000 3.386168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.016000 0.000000 3 H 6.458804 0.966638 0.000000 4 H 6.474519 0.964099 1.521572 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2183385 0.8792880 0.8775070 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1583621462 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1577680175 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004044 -0.000000 -0.009342 Rot= 1.000000 -0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768634442 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014521 0.000000000 0.000759311 2 8 0.002012164 0.000000000 -0.002179058 3 1 -0.002048376 -0.000000000 0.001478035 4 1 0.000050733 -0.000000000 -0.000058288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179058 RMS 0.001146017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409353 RMS 0.000987119 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 0.12408 R2 -0.05887 0.07813 R3 0.26753 -0.12882 0.98740 R4 -0.03556 0.01894 0.02489 0.56125 A1 0.00802 -0.00655 0.05144 -0.00225 0.16165 A2 -0.17981 0.15546 -0.42963 0.02172 -0.01889 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39879 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01416 0.15879 0.56098 1.22147 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22314299D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01011199 RMS(Int)= 0.00006169 Iteration 2 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.25832 -0.00095 0.00000 0.00000 -0.00000 13.25832 R2 12.20537 0.00019 0.00000 0.01969 0.01970 12.22507 R3 1.82668 -0.00241 0.00000 -0.00481 -0.00480 1.82188 R4 1.82188 -0.00000 0.00000 -0.00001 -0.00001 1.82187 A1 1.81536 -0.00014 0.00000 0.00010 0.00010 1.81547 A2 2.12523 0.00026 0.00000 -0.01158 -0.01157 2.11365 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.018195 0.001800 NO RMS Displacement 0.010104 0.001200 NO Predicted change in Energy=-6.110606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107397 -0.000000 -3.028445 2 8 0 -0.235732 -0.000000 3.986381 3 1 0 0.536126 0.000000 3.408698 4 1 0 -0.983179 0.000000 3.377448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.016000 0.000000 3 H 6.469229 0.964096 0.000000 4 H 6.465482 0.964094 1.519627 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2995245 0.8792679 0.8774914 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1700718300 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1694777114 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004117 0.000000 -0.000737 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768640567 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013522 0.000000000 0.000759041 2 8 0.000024097 0.000000000 -0.000764240 3 1 -0.000011401 -0.000000000 0.000004811 4 1 0.000000826 -0.000000000 0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764240 RMS 0.000311063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588000 RMS 0.000252601 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 5.0454D-01 7.0042D-02 Trust test= 1.00D+00 RLast= 2.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12379 R2 -0.05865 0.07797 R3 0.26630 -0.12800 0.98345 R4 -0.03557 0.01895 0.02484 0.56125 A1 0.00795 -0.00651 0.05124 -0.00225 0.16164 A2 -0.17934 0.15509 -0.42753 0.02173 -0.01877 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39806 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01413 0.15879 0.56097 1.21447 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 13.25832 -0.00059 -0.00000 0.00000 0.00000 13.25832 R2 12.22507 -0.00017 0.00001 -0.00005 -0.00004 12.22503 R3 1.82188 -0.00012 -0.00000 -0.00000 -0.00000 1.82187 R4 1.82187 -0.00000 -0.00000 -0.00000 -0.00000 1.82187 A1 1.81547 -0.00000 0.00000 0.00000 0.00000 1.81547 A2 2.11365 -0.00024 -0.00001 0.00004 0.00003 2.11369 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 0.000042 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.129379D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.016 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4692 -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) 104.0185 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1035 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981058 RMS(Int)= 0.00475268 Iteration 2 RMS(Cart)= 0.00002359 RMS(Int)= 0.00475261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475261 Iteration 1 RMS(Cart)= 0.00221679 RMS(Int)= 0.00107481 Iteration 2 RMS(Cart)= 0.00050133 RMS(Int)= 0.00116512 Iteration 3 RMS(Cart)= 0.00011343 RMS(Int)= 0.00120804 Iteration 4 RMS(Cart)= 0.00002567 RMS(Int)= 0.00121872 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00122118 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122174 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104903 -0.000000 -3.038516 2 8 0 -0.233110 -0.000000 3.990315 3 1 0 0.534698 0.000000 3.403076 4 1 0 -0.986867 0.000000 3.389207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.030000 0.000000 3 H 6.473268 0.966632 0.000000 4 H 6.487949 0.964095 1.521627 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1838105 0.8757589 0.8739919 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1319761619 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1313823029 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004046 -0.000000 -0.009341 Rot= 1.000000 -0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768614428 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014352 0.000000000 0.000754851 2 8 0.002013617 0.000000000 -0.002172632 3 1 -0.002050086 -0.000000000 0.001476103 4 1 0.000050821 -0.000000000 -0.000058322 ------------------------------------------------------------------- Cartesian Forces: Max 0.002172632 RMS 0.001145015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409446 RMS 0.000986653 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 0.12379 R2 -0.05865 0.07797 R3 0.26630 -0.12800 0.98345 R4 -0.03557 0.01895 0.02484 0.56125 A1 0.00795 -0.00651 0.05124 -0.00225 0.16164 A2 -0.17934 0.15509 -0.42753 0.02173 -0.01877 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39806 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01421 0.15879 0.56098 1.21629 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22020683D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01005766 RMS(Int)= 0.00006102 Iteration 2 RMS(Cart)= 0.00005799 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.28477 -0.00094 0.00000 0.00000 -0.00000 13.28477 R2 12.23270 0.00019 0.00000 0.01959 0.01960 12.25231 R3 1.82667 -0.00241 0.00000 -0.00480 -0.00480 1.82187 R4 1.82188 -0.00000 0.00000 -0.00001 -0.00001 1.82187 A1 1.81547 -0.00014 0.00000 0.00010 0.00010 1.81557 A2 2.12475 0.00026 0.00000 -0.01152 -0.01150 2.11325 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.018105 0.001800 NO RMS Displacement 0.010049 0.001200 NO Predicted change in Energy=-6.096048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107321 -0.000000 -3.038966 2 8 0 -0.235983 -0.000000 3.989856 3 1 0 0.536233 0.000000 3.412656 4 1 0 -0.983111 0.000000 3.380536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.030000 0.000000 3 H 6.483641 0.964093 0.000000 4 H 6.478967 0.964091 1.519683 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2678155 0.8757388 0.8739763 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1436733762 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1430795270 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004088 0.000000 -0.000738 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768620538 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013365 0.000000000 0.000754566 2 8 0.000026648 0.000000000 -0.000760901 3 1 -0.000014213 -0.000000000 0.000005941 4 1 0.000000930 -0.000000000 0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760901 RMS 0.000309498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584598 RMS 0.000251153 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9690D-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 0.12344 R2 -0.05839 0.07779 R3 0.26481 -0.12703 0.97852 R4 -0.03558 0.01896 0.02476 0.56125 A1 0.00787 -0.00646 0.05099 -0.00225 0.16163 A2 -0.17879 0.15465 -0.42499 0.02175 -0.01863 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39718 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01420 0.15879 0.56097 1.20811 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00003357 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 13.28477 -0.00058 -0.00000 0.00000 0.00000 13.28477 R2 12.25231 -0.00017 0.00001 -0.00007 -0.00006 12.25225 R3 1.82187 -0.00012 -0.00000 -0.00000 -0.00000 1.82187 R4 1.82187 -0.00000 -0.00000 -0.00000 -0.00000 1.82187 A1 1.81557 -0.00000 0.00000 0.00000 0.00000 1.81557 A2 2.11325 -0.00024 -0.00001 0.00005 0.00004 2.11329 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 0.000006 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.047849D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.03 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.4836 -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) 104.0244 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0801 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981203 RMS(Int)= 0.00475193 Iteration 2 RMS(Cart)= 0.00002360 RMS(Int)= 0.00475186 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475186 Iteration 1 RMS(Cart)= 0.00221643 RMS(Int)= 0.00107431 Iteration 2 RMS(Cart)= 0.00050109 RMS(Int)= 0.00116455 Iteration 3 RMS(Cart)= 0.00011334 RMS(Int)= 0.00120742 Iteration 4 RMS(Cart)= 0.00002564 RMS(Int)= 0.00121809 Iteration 5 RMS(Cart)= 0.00000580 RMS(Int)= 0.00122055 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122111 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104830 -0.000000 -3.049037 2 8 0 -0.233355 -0.000000 3.993791 3 1 0 0.534806 0.000000 3.407024 4 1 0 -0.986804 0.000000 3.392304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.044000 0.000000 3 H 6.487669 0.966626 0.000000 4 H 6.501441 0.964092 1.521682 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1502897 0.8722509 0.8704979 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1056974695 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1051038759 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004048 0.000000 -0.009339 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768594530 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014193 0.000000000 0.000750430 2 8 0.002014826 0.000000000 -0.002166403 3 1 -0.002051510 -0.000000000 0.001474335 4 1 0.000050877 -0.000000000 -0.000058362 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166403 RMS 0.001143989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409365 RMS 0.000986142 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 0.12344 R2 -0.05839 0.07779 R3 0.26481 -0.12703 0.97852 R4 -0.03558 0.01896 0.02476 0.56125 A1 0.00787 -0.00646 0.05099 -0.00225 0.16163 A2 -0.17879 0.15465 -0.42499 0.02175 -0.01863 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39718 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01427 0.15879 0.56098 1.20992 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21760975D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00999745 RMS(Int)= 0.00006027 Iteration 2 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.31123 -0.00094 0.00000 0.00000 -0.00000 13.31123 R2 12.25992 0.00019 0.00000 0.01949 0.01949 12.27941 R3 1.82666 -0.00241 0.00000 -0.00480 -0.00479 1.82187 R4 1.82187 -0.00000 0.00000 -0.00001 -0.00001 1.82186 A1 1.81557 -0.00014 0.00000 0.00010 0.00010 1.81567 A2 2.12436 0.00026 0.00000 -0.01144 -0.01143 2.11293 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.018005 0.001800 NO RMS Displacement 0.009989 0.001200 NO Predicted change in Energy=-6.083196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107228 -0.000000 -3.049487 2 8 0 -0.236207 -0.000000 3.993331 3 1 0 0.536318 0.000000 3.416552 4 1 0 -0.983065 0.000000 3.383686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.044000 0.000000 3 H 6.497986 0.964090 0.000000 4 H 6.492520 0.964087 1.519738 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.2367688 0.8722309 0.8704824 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.1173842128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.1167906288 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004056 0.000000 -0.000739 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768600627 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013221 0.000000000 0.000750132 2 8 0.000028705 0.000000000 -0.000757356 3 1 -0.000016509 -0.000000000 0.000006838 4 1 0.000001026 -0.000000000 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757356 RMS 0.000307897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581215 RMS 0.000249715 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9300D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12305 R2 -0.05810 0.07760 R3 0.26311 -0.12595 0.97279 R4 -0.03560 0.01898 0.02467 0.56125 A1 0.00777 -0.00640 0.05070 -0.00226 0.16161 A2 -0.17816 0.15416 -0.42210 0.02177 -0.01847 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39619 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01427 0.15879 0.56097 1.20081 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00004057 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 13.31123 -0.00058 -0.00000 0.00000 0.00000 13.31123 R2 12.27941 -0.00017 0.00001 -0.00008 -0.00007 12.27934 R3 1.82187 -0.00012 -0.00000 -0.00000 -0.00000 1.82186 R4 1.82186 -0.00000 -0.00000 -0.00000 -0.00000 1.82186 A1 1.81567 -0.00000 0.00000 -0.00000 0.00000 1.81567 A2 2.11293 -0.00024 -0.00001 0.00006 0.00005 2.11298 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 0.000007 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.152520D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.044 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.498 -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) 121.0618 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981339 RMS(Int)= 0.00475128 Iteration 2 RMS(Cart)= 0.00002361 RMS(Int)= 0.00475121 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475121 Iteration 1 RMS(Cart)= 0.00221614 RMS(Int)= 0.00107387 Iteration 2 RMS(Cart)= 0.00050089 RMS(Int)= 0.00116406 Iteration 3 RMS(Cart)= 0.00011326 RMS(Int)= 0.00120689 Iteration 4 RMS(Cart)= 0.00002561 RMS(Int)= 0.00121755 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00122000 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122056 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104740 -0.000000 -3.059557 2 8 0 -0.233573 -0.000000 3.997267 3 1 0 0.534894 0.000000 3.410911 4 1 0 -0.986763 0.000000 3.395461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.058000 0.000000 3 H 6.502006 0.966620 0.000000 4 H 6.514999 0.964088 1.521735 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1177834 0.8687640 0.8670249 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0795256597 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0789323274 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004048 -0.000000 -0.009338 Rot= 1.000000 -0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768574747 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000014045 0.000000000 0.000746027 2 8 0.002015737 0.000000000 -0.002160366 3 1 -0.002052589 -0.000000000 0.001472730 4 1 0.000050897 -0.000000000 -0.000058391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160366 RMS 0.001142920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409061 RMS 0.000985565 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 0.12305 R2 -0.05810 0.07760 R3 0.26311 -0.12595 0.97279 R4 -0.03560 0.01898 0.02467 0.56125 A1 0.00777 -0.00640 0.05070 -0.00226 0.16161 A2 -0.17816 0.15416 -0.42210 0.02177 -0.01847 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39619 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01435 0.15879 0.56098 1.20262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21533462D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00993292 RMS(Int)= 0.00005948 Iteration 2 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.33769 -0.00093 0.00000 0.00000 -0.00000 13.33769 R2 12.28701 0.00019 0.00000 0.01937 0.01938 12.30639 R3 1.82665 -0.00241 0.00000 -0.00479 -0.00479 1.82186 R4 1.82186 -0.00000 0.00000 -0.00001 -0.00001 1.82185 A1 1.81567 -0.00014 0.00000 0.00010 0.00010 1.81577 A2 2.12404 0.00026 0.00000 -0.01136 -0.01135 2.11270 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017897 0.001800 NO RMS Displacement 0.009925 0.001200 NO Predicted change in Energy=-6.071960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107117 -0.000000 -3.060008 2 8 0 -0.236403 -0.000000 3.996808 3 1 0 0.536381 0.000000 3.420381 4 1 0 -0.983043 0.000000 3.386901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.058000 0.000000 3 H 6.512261 0.964087 0.000000 4 H 6.506142 0.964083 1.519793 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.2063693 0.8687440 0.8670093 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0912039199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0906105970 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.004022 0.000000 -0.000739 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768580834 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013091 0.000000000 0.000745721 2 8 0.000030238 0.000000000 -0.000753595 3 1 -0.000018248 -0.000000000 0.000007493 4 1 0.000001101 -0.000000000 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753595 RMS 0.000306252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577829 RMS 0.000248274 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= -6.09D-06 DEPred=-6.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8882D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12262 R2 -0.05778 0.07739 R3 0.26125 -0.12479 0.96646 R4 -0.03561 0.01899 0.02456 0.56125 A1 0.00767 -0.00634 0.05036 -0.00227 0.16160 A2 -0.17747 0.15363 -0.41894 0.02180 -0.01829 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39511 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01436 0.15879 0.56097 1.19280 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000001 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 13.33769 -0.00058 -0.00000 0.00000 0.00000 13.33769 R2 12.30639 -0.00017 0.00001 -0.00009 -0.00008 12.30631 R3 1.82186 -0.00012 -0.00000 -0.00000 -0.00000 1.82186 R4 1.82185 -0.00000 -0.00000 -0.00000 -0.00000 1.82185 A1 1.81577 -0.00000 0.00000 -0.00000 -0.00000 1.81577 A2 2.11270 -0.00023 -0.00001 0.00006 0.00006 2.11276 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 0.000008 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-6.763485D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.058 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5123 -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) 104.0361 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0487 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981465 RMS(Int)= 0.00475072 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00475066 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475066 Iteration 1 RMS(Cart)= 0.00221592 RMS(Int)= 0.00107350 Iteration 2 RMS(Cart)= 0.00050073 RMS(Int)= 0.00116364 Iteration 3 RMS(Cart)= 0.00011320 RMS(Int)= 0.00120644 Iteration 4 RMS(Cart)= 0.00002559 RMS(Int)= 0.00121709 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00121954 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122010 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104632 -0.000000 -3.070077 2 8 0 -0.233765 -0.000000 4.000744 3 1 0 0.534958 0.000000 3.414733 4 1 0 -0.986744 0.000000 3.398681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.072000 0.000000 3 H 6.516274 0.966615 0.000000 4 H 6.528625 0.964084 1.521787 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0861993 0.8652979 0.8635725 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0534599247 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0528668497 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004048 0.000000 -0.009337 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768555080 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013909 0.000000000 0.000741628 2 8 0.002016373 0.000000000 -0.002154534 3 1 -0.002053353 -0.000000000 0.001471314 4 1 0.000050889 -0.000000000 -0.000058408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154534 RMS 0.001141819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408565 RMS 0.000984933 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 0.12262 R2 -0.05778 0.07739 R3 0.26125 -0.12479 0.96646 R4 -0.03561 0.01899 0.02456 0.56125 A1 0.00767 -0.00634 0.05036 -0.00227 0.16160 A2 -0.17747 0.15363 -0.41894 0.02180 -0.01829 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39511 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01443 0.15879 0.56098 1.19460 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21340073D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00986563 RMS(Int)= 0.00005866 Iteration 2 RMS(Cart)= 0.00005582 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.36414 -0.00093 0.00000 0.00000 -0.00000 13.36414 R2 12.31397 0.00019 0.00000 0.01925 0.01926 12.33323 R3 1.82664 -0.00241 0.00000 -0.00479 -0.00478 1.82185 R4 1.82185 -0.00000 0.00000 -0.00001 -0.00001 1.82185 A1 1.81577 -0.00014 0.00000 0.00010 0.00010 1.81587 A2 2.12382 0.00027 0.00000 -0.01127 -0.01126 2.11256 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017784 0.001800 NO RMS Displacement 0.009858 0.001200 NO Predicted change in Energy=-6.062434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106988 0.000000 -3.070528 2 8 0 -0.236571 0.000000 4.000285 3 1 0 0.536422 -0.000000 3.424144 4 1 0 -0.983045 -0.000000 3.390181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.072000 0.000000 3 H 6.526465 0.964083 0.000000 4 H 6.519834 0.964079 1.519846 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 434.1765196 0.8652780 0.8635570 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0651316983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0645386326 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003987 0.000000 -0.000739 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768561157 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012972 -0.000000000 0.000741318 2 8 0.000031284 -0.000000000 -0.000749623 3 1 -0.000019468 0.000000000 0.000007925 4 1 0.000001156 0.000000000 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749623 RMS 0.000304559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574430 RMS 0.000246824 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= -6.08D-06 DEPred=-6.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D-01 6.8447D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12217 R2 -0.05745 0.07717 R3 0.25928 -0.12357 0.95969 R4 -0.03563 0.01901 0.02444 0.56125 A1 0.00756 -0.00627 0.05001 -0.00227 0.16158 A2 -0.17675 0.15308 -0.41559 0.02182 -0.01809 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39396 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01445 0.15879 0.56097 1.18429 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00005065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 13.36414 -0.00057 -0.00000 0.00000 0.00000 13.36414 R2 12.33323 -0.00017 0.00001 -0.00010 -0.00009 12.33314 R3 1.82185 -0.00012 -0.00000 -0.00000 -0.00000 1.82185 R4 1.82185 -0.00000 -0.00000 -0.00000 -0.00000 1.82184 A1 1.81587 -0.00000 0.00000 -0.00000 -0.00000 1.81587 A2 2.11256 -0.00023 -0.00001 0.00007 0.00006 2.11262 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 0.000009 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.144775D-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) 6.5265 -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) 104.0418 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0409 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981580 RMS(Int)= 0.00475028 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00475021 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475021 Iteration 1 RMS(Cart)= 0.00221577 RMS(Int)= 0.00107319 Iteration 2 RMS(Cart)= 0.00050060 RMS(Int)= 0.00116330 Iteration 3 RMS(Cart)= 0.00011315 RMS(Int)= 0.00120608 Iteration 4 RMS(Cart)= 0.00002558 RMS(Int)= 0.00121671 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121916 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121972 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104506 -0.000000 -3.080596 2 8 0 -0.233928 -0.000000 4.004222 3 1 0 0.535001 0.000000 3.418490 4 1 0 -0.986749 0.000000 3.401967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.086000 0.000000 3 H 6.530473 0.966609 0.000000 4 H 6.542322 0.964080 1.521839 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0554347 0.8618525 0.8601407 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0274994007 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0269065790 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004047 -0.000000 -0.009337 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768535529 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013784 0.000000000 0.000737223 2 8 0.002016776 0.000000000 -0.002148916 3 1 -0.002053850 -0.000000000 0.001470117 4 1 0.000050858 -0.000000000 -0.000058423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148916 RMS 0.001140704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407926 RMS 0.000984264 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 0.12217 R2 -0.05745 0.07717 R3 0.25928 -0.12357 0.95969 R4 -0.03563 0.01901 0.02444 0.56125 A1 0.00756 -0.00627 0.05001 -0.00227 0.16158 A2 -0.17675 0.15308 -0.41559 0.02182 -0.01809 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39396 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01453 0.15880 0.56098 1.18608 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21182667D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979693 RMS(Int)= 0.00005782 Iteration 2 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.39060 -0.00093 0.00000 0.00000 -0.00000 13.39060 R2 12.34081 0.00019 0.00000 0.01912 0.01913 12.35994 R3 1.82663 -0.00241 0.00000 -0.00479 -0.00478 1.82184 R4 1.82185 -0.00000 0.00000 -0.00001 -0.00001 1.82184 A1 1.81587 -0.00014 0.00000 0.00010 0.00010 1.81597 A2 2.12369 0.00027 0.00000 -0.01119 -0.01118 2.11252 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017669 0.001800 NO RMS Displacement 0.009789 0.001200 NO Predicted change in Energy=-6.054708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106841 0.000000 -3.081047 2 8 0 -0.236710 0.000000 4.003762 3 1 0 0.536440 -0.000000 3.427840 4 1 0 -0.983071 -0.000000 3.393528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.086000 0.000000 3 H 6.540598 0.964079 0.000000 4 H 6.533598 0.964075 1.519898 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.1471197 0.8618327 0.8601253 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0391666463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0385738337 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003951 0.000000 -0.000739 Rot= 1.000000 0.000000 -0.000014 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768541597 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012865 -0.000000000 0.000736914 2 8 0.000031898 -0.000000000 -0.000745457 3 1 -0.000020225 0.000000000 0.000008162 4 1 0.000001192 0.000000000 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745457 RMS 0.000302821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571013 RMS 0.000245363 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= -6.07D-06 DEPred=-6.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8003D-02 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12171 R2 -0.05711 0.07696 R3 0.25725 -0.12233 0.95265 R4 -0.03565 0.01903 0.02432 0.56125 A1 0.00744 -0.00620 0.04963 -0.00228 0.16156 A2 -0.17600 0.15251 -0.41214 0.02185 -0.01789 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39278 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01456 0.15879 0.56097 1.17547 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 13.39060 -0.00057 -0.00000 0.00000 0.00000 13.39060 R2 12.35994 -0.00016 0.00001 -0.00011 -0.00010 12.35984 R3 1.82184 -0.00012 -0.00000 -0.00000 -0.00000 1.82184 R4 1.82184 -0.00000 -0.00000 -0.00000 -0.00000 1.82184 A1 1.81597 -0.00000 0.00000 -0.00000 -0.00000 1.81597 A2 2.11252 -0.00023 -0.00001 0.00007 0.00007 2.11258 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 0.000009 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-1.504804D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.086 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5406 -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) 104.0475 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0383 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981687 RMS(Int)= 0.00474993 Iteration 2 RMS(Cart)= 0.00002365 RMS(Int)= 0.00474987 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474987 Iteration 1 RMS(Cart)= 0.00221569 RMS(Int)= 0.00107296 Iteration 2 RMS(Cart)= 0.00050051 RMS(Int)= 0.00116304 Iteration 3 RMS(Cart)= 0.00011311 RMS(Int)= 0.00120580 Iteration 4 RMS(Cart)= 0.00002556 RMS(Int)= 0.00121643 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121887 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121943 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104362 -0.000000 -3.091115 2 8 0 -0.234063 0.000000 4.007700 3 1 0 0.535020 -0.000000 3.422180 4 1 0 -0.986777 -0.000000 3.405317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.100000 0.000000 3 H 6.544603 0.966604 0.000000 4 H 6.556088 0.964076 1.521890 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0253979 0.8584277 0.8567293 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0016432242 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0010506520 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004045 -0.000000 -0.009337 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768516093 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013670 -0.000000000 0.000732805 2 8 0.002016996 -0.000000000 -0.002143526 3 1 -0.002054133 0.000000000 0.001469164 4 1 0.000050806 0.000000000 -0.000058442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002143526 RMS 0.001139593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407195 RMS 0.000983577 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 0.12171 R2 -0.05711 0.07696 R3 0.25725 -0.12233 0.95265 R4 -0.03565 0.01903 0.02432 0.56125 A1 0.00744 -0.00620 0.04963 -0.00228 0.16156 A2 -0.17600 0.15251 -0.41214 0.02185 -0.01789 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39278 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01463 0.15880 0.56098 1.17726 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21062321D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00972800 RMS(Int)= 0.00005699 Iteration 2 RMS(Cart)= 0.00005429 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Iteration 1 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.41706 -0.00092 0.00000 0.00000 -0.00000 13.41706 R2 12.36751 0.00019 0.00000 0.01900 0.01901 12.38651 R3 1.82662 -0.00241 0.00000 -0.00478 -0.00478 1.82184 R4 1.82184 -0.00000 0.00000 -0.00001 -0.00001 1.82183 A1 1.81597 -0.00014 0.00000 0.00010 0.00010 1.81607 A2 2.12365 0.00027 0.00000 -0.01110 -0.01109 2.11256 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017553 0.001800 NO RMS Displacement 0.009721 0.001200 NO Predicted change in Energy=-6.048834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106676 -0.000000 -3.091566 2 8 0 -0.236821 -0.000000 4.007241 3 1 0 0.536436 0.000000 3.431469 4 1 0 -0.983121 0.000000 3.396939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.100000 0.000000 3 H 6.554661 0.964074 0.000000 4 H 6.547431 0.964071 1.519949 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.1180877 0.8584080 0.8567139 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 22.0133078335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 22.0127152702 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003915 -0.000000 -0.000738 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768522155 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012769 0.000000000 0.000732501 2 8 0.000032142 0.000000000 -0.000741121 3 1 -0.000020586 -0.000000000 0.000008234 4 1 0.000001213 -0.000000000 0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000741121 RMS 0.000301041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567576 RMS 0.000243889 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= -6.06D-06 DEPred=-6.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7557D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12124 R2 -0.05677 0.07674 R3 0.25519 -0.12109 0.94547 R4 -0.03568 0.01905 0.02419 0.56125 A1 0.00732 -0.00614 0.04925 -0.00229 0.16154 A2 -0.17525 0.15194 -0.40863 0.02188 -0.01769 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39159 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01466 0.15879 0.56097 1.16651 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00005631 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 13.41706 -0.00057 -0.00000 0.00000 0.00000 13.41706 R2 12.38651 -0.00016 0.00001 -0.00011 -0.00010 12.38641 R3 1.82184 -0.00012 -0.00000 -0.00000 -0.00000 1.82183 R4 1.82183 -0.00000 -0.00000 -0.00000 -0.00000 1.82183 A1 1.81607 -0.00000 0.00000 -0.00000 -0.00000 1.81607 A2 2.11256 -0.00023 -0.00001 0.00008 0.00007 2.11263 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 0.000009 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.751645D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.1 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5547 -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) 104.0531 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.041 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981783 RMS(Int)= 0.00474969 Iteration 2 RMS(Cart)= 0.00002366 RMS(Int)= 0.00474962 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474962 Iteration 1 RMS(Cart)= 0.00221569 RMS(Int)= 0.00107280 Iteration 2 RMS(Cart)= 0.00050046 RMS(Int)= 0.00116286 Iteration 3 RMS(Cart)= 0.00011309 RMS(Int)= 0.00120560 Iteration 4 RMS(Cart)= 0.00002556 RMS(Int)= 0.00121622 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121867 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121923 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104201 -0.000000 -3.101634 2 8 0 -0.234171 -0.000000 4.011179 3 1 0 0.535017 0.000000 3.425805 4 1 0 -0.986828 0.000000 3.408732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.114000 0.000000 3 H 6.558663 0.966599 0.000000 4 H 6.569923 0.964072 1.521941 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9960121 0.8550232 0.8533381 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9758905477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9752982212 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004043 0.000000 -0.009336 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768496772 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013567 0.000000000 0.000728371 2 8 0.002017080 0.000000000 -0.002138374 3 1 -0.002054253 -0.000000000 0.001468475 4 1 0.000050739 -0.000000000 -0.000058472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138374 RMS 0.001138505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002406423 RMS 0.000982891 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 0.12124 R2 -0.05677 0.07674 R3 0.25519 -0.12109 0.94547 R4 -0.03568 0.01905 0.02419 0.56125 A1 0.00732 -0.00614 0.04925 -0.00229 0.16154 A2 -0.17525 0.15194 -0.40863 0.02188 -0.01769 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39159 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01474 0.15880 0.56098 1.16829 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20979454D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965984 RMS(Int)= 0.00005617 Iteration 2 RMS(Cart)= 0.00005354 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.44351 -0.00092 0.00000 0.00000 -0.00000 13.44351 R2 12.39408 0.00019 0.00000 0.01888 0.01888 12.41296 R3 1.82661 -0.00241 0.00000 -0.00478 -0.00478 1.82183 R4 1.82183 -0.00000 0.00000 -0.00001 -0.00001 1.82182 A1 1.81607 -0.00014 0.00000 0.00010 0.00010 1.81617 A2 2.12370 0.00027 0.00000 -0.01101 -0.01100 2.11270 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017439 0.001800 NO RMS Displacement 0.009653 0.001200 NO Predicted change in Energy=-6.044831D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106493 -0.000000 -3.102085 2 8 0 -0.236904 -0.000000 4.010720 3 1 0 0.536410 0.000000 3.435034 4 1 0 -0.983195 0.000000 3.400413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.114000 0.000000 3 H 6.568656 0.964070 0.000000 4 H 6.561333 0.964066 1.520000 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0893642 0.8550036 0.8533228 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9875543376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9869620198 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003880 0.000000 -0.000738 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768502831 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012683 0.000000000 0.000728076 2 8 0.000032073 0.000000000 -0.000736639 3 1 -0.000020609 -0.000000000 0.000008172 4 1 0.000001219 -0.000000000 0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736639 RMS 0.000299223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564120 RMS 0.000242404 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= -6.06D-06 DEPred=-6.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7116D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12077 R2 -0.05644 0.07654 R3 0.25313 -0.11986 0.93826 R4 -0.03570 0.01907 0.02405 0.56125 A1 0.00721 -0.00607 0.04887 -0.00230 0.16152 A2 -0.17450 0.15137 -0.40513 0.02192 -0.01749 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39040 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01478 0.15879 0.56097 1.15755 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00005770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.44351 -0.00056 -0.00000 0.00000 0.00000 13.44351 R2 12.41296 -0.00016 0.00001 -0.00011 -0.00010 12.41286 R3 1.82183 -0.00012 -0.00000 -0.00000 -0.00000 1.82183 R4 1.82182 -0.00000 -0.00000 -0.00000 -0.00000 1.82182 A1 1.81617 -0.00000 0.00000 -0.00000 -0.00000 1.81617 A2 2.11270 -0.00023 -0.00000 0.00008 0.00007 2.11277 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 0.000009 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.892342D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.114 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5687 -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) 104.0587 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0487 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981871 RMS(Int)= 0.00474954 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00474948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474948 Iteration 1 RMS(Cart)= 0.00221576 RMS(Int)= 0.00107270 Iteration 2 RMS(Cart)= 0.00050044 RMS(Int)= 0.00116275 Iteration 3 RMS(Cart)= 0.00011308 RMS(Int)= 0.00120548 Iteration 4 RMS(Cart)= 0.00002555 RMS(Int)= 0.00121610 Iteration 5 RMS(Cart)= 0.00000577 RMS(Int)= 0.00121855 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00121911 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104022 -0.000000 -3.112152 2 8 0 -0.234252 -0.000000 4.014658 3 1 0 0.534993 0.000000 3.429367 4 1 0 -0.986901 0.000000 3.412209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.128000 0.000000 3 H 6.572656 0.966594 0.000000 4 H 6.583827 0.964067 1.521991 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9672186 0.8516389 0.8499670 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9502405705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9496484858 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004040 0.000000 -0.009337 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768477568 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013474 0.000000000 0.000723923 2 8 0.002017068 0.000000000 -0.002133466 3 1 -0.002054254 -0.000000000 0.001468060 4 1 0.000050660 -0.000000000 -0.000058517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133466 RMS 0.001137455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002405649 RMS 0.000982222 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 0.12077 R2 -0.05644 0.07654 R3 0.25313 -0.11986 0.93826 R4 -0.03570 0.01907 0.02405 0.56125 A1 0.00721 -0.00607 0.04887 -0.00230 0.16152 A2 -0.17450 0.15137 -0.40513 0.02192 -0.01749 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39040 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01485 0.15880 0.56098 1.15932 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20934093D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00959334 RMS(Int)= 0.00005538 Iteration 2 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.46997 -0.00091 0.00000 0.00000 -0.00000 13.46997 R2 12.42052 0.00019 0.00000 0.01876 0.01876 12.43928 R3 1.82660 -0.00241 0.00000 -0.00478 -0.00478 1.82182 R4 1.82182 -0.00000 0.00000 -0.00001 -0.00001 1.82181 A1 1.81617 -0.00014 0.00000 0.00010 0.00010 1.81626 A2 2.12384 0.00027 0.00000 -0.01093 -0.01092 2.11292 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017327 0.001800 NO RMS Displacement 0.009586 0.001200 NO Predicted change in Energy=-6.042698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106294 -0.000000 -3.112602 2 8 0 -0.236961 -0.000000 4.014200 3 1 0 0.536364 0.000000 3.438536 4 1 0 -0.983291 0.000000 3.403949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.128000 0.000000 3 H 6.582585 0.964065 0.000000 4 H 6.575300 0.964062 1.520049 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0609129 0.8516194 0.8499518 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9619052946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9613132186 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003845 -0.000000 -0.000737 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768483624 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012606 0.000000000 0.000723638 2 8 0.000031738 0.000000000 -0.000732035 3 1 -0.000020345 -0.000000000 0.000008000 4 1 0.000001212 -0.000000000 0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732035 RMS 0.000297374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560648 RMS 0.000240909 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= -6.06D-06 DEPred=-6.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6685D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12031 R2 -0.05611 0.07634 R3 0.25111 -0.11866 0.93113 R4 -0.03572 0.01909 0.02392 0.56125 A1 0.00709 -0.00601 0.04849 -0.00231 0.16150 A2 -0.17376 0.15082 -0.40167 0.02195 -0.01729 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38923 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01489 0.15880 0.56097 1.14872 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00005820 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 13.46997 -0.00056 -0.00000 0.00000 0.00000 13.46997 R2 12.43928 -0.00016 0.00001 -0.00011 -0.00010 12.43918 R3 1.82182 -0.00012 -0.00000 -0.00000 -0.00000 1.82182 R4 1.82181 -0.00000 -0.00000 -0.00000 -0.00000 1.82181 A1 1.81626 -0.00000 0.00000 -0.00000 -0.00000 1.81626 A2 2.11292 -0.00023 -0.00000 0.00008 0.00007 2.11299 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 0.000009 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.930839D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.128 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5826 -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) 104.0642 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0613 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00981949 RMS(Int)= 0.00474949 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00474943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474943 Iteration 1 RMS(Cart)= 0.00221590 RMS(Int)= 0.00107267 Iteration 2 RMS(Cart)= 0.00050046 RMS(Int)= 0.00116271 Iteration 3 RMS(Cart)= 0.00011308 RMS(Int)= 0.00120545 Iteration 4 RMS(Cart)= 0.00002555 RMS(Int)= 0.00121606 Iteration 5 RMS(Cart)= 0.00000577 RMS(Int)= 0.00121851 Iteration 6 RMS(Cart)= 0.00000130 RMS(Int)= 0.00121907 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103826 -0.000000 -3.122670 2 8 0 -0.234306 -0.000000 4.018138 3 1 0 0.534948 0.000000 3.432867 4 1 0 -0.986997 0.000000 3.415747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.142000 0.000000 3 H 6.586585 0.966589 0.000000 4 H 6.597795 0.964063 1.522041 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9389780 0.8482747 0.8466159 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9246925677 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9241007212 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004037 0.000000 -0.009337 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768458481 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013391 0.000000000 0.000719462 2 8 0.002016988 0.000000000 -0.002128803 3 1 -0.002054169 -0.000000000 0.001467923 4 1 0.000050572 -0.000000000 -0.000058582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128803 RMS 0.001136451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404900 RMS 0.000981578 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 0.12031 R2 -0.05611 0.07634 R3 0.25111 -0.11866 0.93113 R4 -0.03572 0.01909 0.02392 0.56125 A1 0.00709 -0.00601 0.04849 -0.00231 0.16150 A2 -0.17376 0.15082 -0.40167 0.02195 -0.01729 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38923 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01497 0.15880 0.56098 1.15048 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20925939D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00952929 RMS(Int)= 0.00005462 Iteration 2 RMS(Cart)= 0.00005212 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.49642 -0.00091 0.00000 0.00000 -0.00000 13.49642 R2 12.44684 0.00019 0.00000 0.01864 0.01865 12.46549 R3 1.82659 -0.00240 0.00000 -0.00478 -0.00478 1.82181 R4 1.82181 -0.00000 0.00000 -0.00001 -0.00001 1.82180 A1 1.81626 -0.00014 0.00000 0.00010 0.00010 1.81636 A2 2.12406 0.00027 0.00000 -0.01085 -0.01084 2.11322 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017219 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-6.042419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.106078 0.000000 -3.123120 2 8 0 -0.236993 0.000000 4.017680 3 1 0 0.536299 -0.000000 3.441979 4 1 0 -0.983410 -0.000000 3.407542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.142000 0.000000 3 H 6.596451 0.964060 0.000000 4 H 6.589329 0.964057 1.520098 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0327205 0.8482553 0.8466008 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9363599284 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9357680904 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003811 0.000000 -0.000735 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768464536 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012537 -0.000000000 0.000719186 2 8 0.000031167 -0.000000000 -0.000727323 3 1 -0.000019825 0.000000000 0.000007734 4 1 0.000001195 0.000000000 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727323 RMS 0.000295495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557160 RMS 0.000239405 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= -6.06D-06 DEPred=-6.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6270D-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 0.11987 R2 -0.05579 0.07615 R3 0.24914 -0.11751 0.92416 R4 -0.03574 0.01912 0.02378 0.56125 A1 0.00698 -0.00595 0.04812 -0.00231 0.16148 A2 -0.17304 0.15029 -0.39831 0.02198 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38809 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01500 0.15880 0.56098 1.14011 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00005783 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 13.49642 -0.00056 -0.00000 0.00000 0.00000 13.49642 R2 12.46549 -0.00016 0.00001 -0.00011 -0.00010 12.46538 R3 1.82181 -0.00012 -0.00000 -0.00000 -0.00000 1.82181 R4 1.82180 -0.00000 -0.00000 -0.00000 -0.00000 1.82180 A1 1.81636 -0.00000 0.00000 -0.00000 -0.00000 1.81636 A2 2.11322 -0.00022 -0.00000 0.00007 0.00007 2.11329 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 0.000009 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.874554D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.142 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.5965 -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) 104.0697 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.0786 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982020 RMS(Int)= 0.00474953 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00474947 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474947 Iteration 1 RMS(Cart)= 0.00221610 RMS(Int)= 0.00107270 Iteration 2 RMS(Cart)= 0.00050052 RMS(Int)= 0.00116275 Iteration 3 RMS(Cart)= 0.00011309 RMS(Int)= 0.00120548 Iteration 4 RMS(Cart)= 0.00002556 RMS(Int)= 0.00121610 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121855 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121910 Iteration 7 RMS(Cart)= 0.00000029 RMS(Int)= 0.00121923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103615 -0.000000 -3.133188 2 8 0 -0.234336 0.000000 4.021618 3 1 0 0.534883 0.000000 3.436309 4 1 0 -0.987113 -0.000000 3.419343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.156000 0.000000 3 H 6.600452 0.966584 0.000000 4 H 6.611825 0.964058 1.522090 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9112686 0.8449303 0.8432845 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8992459018 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8986542899 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004034 -0.000000 -0.009338 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768439510 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013316 -0.000000000 0.000714991 2 8 0.002016852 -0.000000000 -0.002124377 3 1 -0.002054011 0.000000000 0.001468054 4 1 0.000050475 0.000000000 -0.000058668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124377 RMS 0.001135495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404187 RMS 0.000980963 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 0.11987 R2 -0.05579 0.07615 R3 0.24914 -0.11751 0.92416 R4 -0.03574 0.01912 0.02378 0.56125 A1 0.00698 -0.00595 0.04812 -0.00231 0.16148 A2 -0.17304 0.15029 -0.39831 0.02198 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38809 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01508 0.15880 0.56099 1.14186 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.20954214D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00946845 RMS(Int)= 0.00005390 Iteration 2 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.52288 -0.00091 0.00000 0.00000 -0.00000 13.52288 R2 12.47305 0.00019 0.00000 0.01853 0.01853 12.49158 R3 1.82658 -0.00240 0.00000 -0.00478 -0.00478 1.82180 R4 1.82181 -0.00000 0.00000 -0.00001 -0.00001 1.82179 A1 1.81636 -0.00014 0.00000 0.00009 0.00009 1.81645 A2 2.12436 0.00027 0.00000 -0.01077 -0.01076 2.11360 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017117 0.001800 NO RMS Displacement 0.009462 0.001200 NO Predicted change in Energy=-6.043955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105848 -0.000000 -3.133636 2 8 0 -0.237001 -0.000000 4.021161 3 1 0 0.536215 0.000000 3.445367 4 1 0 -0.983548 0.000000 3.411190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.156000 0.000000 3 H 6.610259 0.964055 0.000000 4 H 6.603417 0.964052 1.520147 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 434.0047920 0.8449111 0.8432695 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.9109175436 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.9103259401 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003779 -0.000000 -0.000734 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768445567 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012477 0.000000000 0.000714719 2 8 0.000030375 0.000000000 -0.000722510 3 1 -0.000019066 -0.000000000 0.000007383 4 1 0.000001168 -0.000000000 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722510 RMS 0.000293590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553660 RMS 0.000237894 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= -6.06D-06 DEPred=-6.04D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5875D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11945 R2 -0.05550 0.07597 R3 0.24726 -0.11642 0.91744 R4 -0.03576 0.01914 0.02364 0.56125 A1 0.00688 -0.00589 0.04777 -0.00232 0.16146 A2 -0.17236 0.14978 -0.39509 0.02201 -0.01691 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38699 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15880 0.56098 1.13184 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00005659 RMS(Int)= 0.00000000 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 13.52288 -0.00055 -0.00000 0.00000 0.00000 13.52288 R2 12.49158 -0.00016 0.00000 -0.00011 -0.00010 12.49148 R3 1.82180 -0.00012 -0.00000 -0.00000 -0.00000 1.82180 R4 1.82179 -0.00000 -0.00000 -0.00000 -0.00000 1.82179 A1 1.81645 -0.00000 0.00000 -0.00000 -0.00000 1.81645 A2 2.11360 -0.00022 -0.00000 0.00007 0.00007 2.11367 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 0.000009 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.729955D-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) 6.6103 -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) 104.0751 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1002 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982082 RMS(Int)= 0.00474966 Iteration 2 RMS(Cart)= 0.00002369 RMS(Int)= 0.00474959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474959 Iteration 1 RMS(Cart)= 0.00221636 RMS(Int)= 0.00107279 Iteration 2 RMS(Cart)= 0.00050060 RMS(Int)= 0.00116284 Iteration 3 RMS(Cart)= 0.00011312 RMS(Int)= 0.00120559 Iteration 4 RMS(Cart)= 0.00002556 RMS(Int)= 0.00121621 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121865 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121921 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103390 -0.000000 -3.143705 2 8 0 -0.234343 -0.000000 4.025099 3 1 0 0.534799 0.000000 3.439696 4 1 0 -0.987248 0.000000 3.422992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.170000 0.000000 3 H 6.614261 0.966580 0.000000 4 H 6.625913 0.964053 1.522139 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8840816 0.8416057 0.8399727 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8739000068 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8733086259 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004030 0.000000 -0.009339 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768420656 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013249 0.000000000 0.000710509 2 8 0.002016663 0.000000000 -0.002120171 3 1 -0.002053785 -0.000000000 0.001468439 4 1 0.000050371 -0.000000000 -0.000058777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120171 RMS 0.001134585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403504 RMS 0.000980375 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 0.11945 R2 -0.05550 0.07597 R3 0.24726 -0.11642 0.91744 R4 -0.03576 0.01914 0.02364 0.56125 A1 0.00688 -0.00589 0.04777 -0.00232 0.16146 A2 -0.17236 0.14978 -0.39509 0.02201 -0.01691 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38699 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15880 0.56099 1.13358 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21017329D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00941155 RMS(Int)= 0.00005324 Iteration 2 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.54934 -0.00090 0.00000 0.00000 -0.00000 13.54934 R2 12.49914 0.00019 0.00000 0.01842 0.01843 12.51757 R3 1.82657 -0.00240 0.00000 -0.00479 -0.00478 1.82179 R4 1.82180 -0.00000 0.00000 -0.00001 -0.00001 1.82179 A1 1.81645 -0.00014 0.00000 0.00009 0.00009 1.81655 A2 2.12473 0.00028 0.00000 -0.01070 -0.01069 2.11404 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.017021 0.001800 NO RMS Displacement 0.009405 0.001200 NO Predicted change in Energy=-6.047226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105604 0.000000 -3.144153 2 8 0 -0.236987 0.000000 4.024643 3 1 0 0.536114 -0.000000 3.448703 4 1 0 -0.983704 -0.000000 3.414889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.170000 0.000000 3 H 6.624013 0.964050 0.000000 4 H 6.617559 0.964047 1.520195 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9771417 0.8415867 0.8399578 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8855774807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8849861082 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003749 0.000000 -0.000732 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768426716 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012423 -0.000000000 0.000710237 2 8 0.000029368 -0.000000000 -0.000717598 3 1 -0.000018076 0.000000000 0.000006949 4 1 0.000001131 0.000000000 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717598 RMS 0.000291659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550147 RMS 0.000236376 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= -6.06D-06 DEPred=-6.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5505D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11905 R2 -0.05522 0.07581 R3 0.24548 -0.11540 0.91106 R4 -0.03578 0.01916 0.02351 0.56124 A1 0.00678 -0.00583 0.04743 -0.00233 0.16145 A2 -0.17171 0.14930 -0.39203 0.02204 -0.01674 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38596 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01523 0.15880 0.56098 1.12400 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00005451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 13.54934 -0.00055 -0.00000 0.00000 0.00000 13.54934 R2 12.51757 -0.00016 0.00000 -0.00010 -0.00010 12.51747 R3 1.82179 -0.00012 -0.00000 -0.00000 -0.00000 1.82179 R4 1.82179 -0.00000 -0.00000 -0.00000 -0.00000 1.82178 A1 1.81655 -0.00000 0.00000 -0.00000 -0.00000 1.81655 A2 2.11404 -0.00022 -0.00000 0.00007 0.00007 2.11411 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 0.000008 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.505278D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.17 -DE/DX = -0.0006 ! ! R2 R(1,3) 6.624 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9641 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.964 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.0804 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.1258 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982137 RMS(Int)= 0.00474986 Iteration 2 RMS(Cart)= 0.00002370 RMS(Int)= 0.00474980 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474980 Iteration 1 RMS(Cart)= 0.00221667 RMS(Int)= 0.00107293 Iteration 2 RMS(Cart)= 0.00050072 RMS(Int)= 0.00116300 Iteration 3 RMS(Cart)= 0.00011315 RMS(Int)= 0.00120575 Iteration 4 RMS(Cart)= 0.00002557 RMS(Int)= 0.00121638 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121883 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121938 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103151 -0.000000 -3.154222 2 8 0 -0.234329 0.000000 4.028580 3 1 0 0.534699 -0.000000 3.443032 4 1 0 -0.987401 -0.000000 3.426691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.184000 0.000000 3 H 6.628018 0.966576 0.000000 4 H 6.640054 0.964048 1.522188 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8574144 0.8383007 0.8366803 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8486543605 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8480632071 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004026 -0.000000 -0.009340 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768401920 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013189 -0.000000000 0.000706017 2 8 0.002016416 -0.000000000 -0.002116165 3 1 -0.002053484 0.000000000 0.001469054 4 1 0.000050257 0.000000000 -0.000058906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116165 RMS 0.001133712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402839 RMS 0.000979808 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 0.11905 R2 -0.05522 0.07581 R3 0.24548 -0.11540 0.91106 R4 -0.03578 0.01916 0.02351 0.56124 A1 0.00678 -0.00583 0.04743 -0.00233 0.16145 A2 -0.17171 0.14930 -0.39203 0.02204 -0.01674 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38596 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01531 0.15881 0.56099 1.12573 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21112644D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00935925 RMS(Int)= 0.00005263 Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.57579 -0.00090 0.00000 0.00000 -0.00000 13.57579 R2 12.52514 0.00019 0.00000 0.01833 0.01833 12.54347 R3 1.82656 -0.00240 0.00000 -0.00479 -0.00478 1.82178 R4 1.82179 -0.00000 0.00000 -0.00001 -0.00001 1.82178 A1 1.81655 -0.00014 0.00000 0.00009 0.00009 1.81664 A2 2.12518 0.00028 0.00000 -0.01063 -0.01062 2.11455 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002240 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016933 0.001800 NO RMS Displacement 0.009353 0.001200 NO Predicted change in Energy=-6.052097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105348 -0.000000 -3.154669 2 8 0 -0.236954 -0.000000 4.028126 3 1 0 0.535998 0.000000 3.451993 4 1 0 -0.983878 0.000000 3.418632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.184000 0.000000 3 H 6.637718 0.964045 0.000000 4 H 6.631749 0.964042 1.520242 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.9497859 0.8382818 0.8366656 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8603390731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8597479280 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003721 -0.000000 -0.000731 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768407985 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012376 0.000000000 0.000705741 2 8 0.000028157 0.000000000 -0.000712593 3 1 -0.000016868 -0.000000000 0.000006437 4 1 0.000001087 -0.000000000 0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712593 RMS 0.000289703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546625 RMS 0.000234853 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= -6.06D-06 DEPred=-6.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5164D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11868 R2 -0.05496 0.07566 R3 0.24382 -0.11446 0.90508 R4 -0.03581 0.01918 0.02338 0.56124 A1 0.00668 -0.00578 0.04712 -0.00234 0.16143 A2 -0.17110 0.14886 -0.38919 0.02207 -0.01658 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38500 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01534 0.15880 0.56098 1.11669 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00005158 RMS(Int)= 0.00000000 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 13.57579 -0.00055 -0.00000 0.00000 0.00000 13.57579 R2 12.54347 -0.00016 0.00000 -0.00009 -0.00009 12.54338 R3 1.82178 -0.00011 -0.00000 -0.00000 -0.00000 1.82178 R4 1.82178 -0.00000 -0.00000 -0.00000 -0.00000 1.82177 A1 1.81664 -0.00000 0.00000 -0.00000 -0.00000 1.81664 A2 2.11455 -0.00022 -0.00000 0.00007 0.00006 2.11462 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 0.000008 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-1.212454D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.184 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6377 -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) 104.0858 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.155 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982186 RMS(Int)= 0.00475013 Iteration 2 RMS(Cart)= 0.00002371 RMS(Int)= 0.00475007 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475007 Iteration 1 RMS(Cart)= 0.00221704 RMS(Int)= 0.00107311 Iteration 2 RMS(Cart)= 0.00050086 RMS(Int)= 0.00116321 Iteration 3 RMS(Cart)= 0.00011320 RMS(Int)= 0.00120598 Iteration 4 RMS(Cart)= 0.00002559 RMS(Int)= 0.00121661 Iteration 5 RMS(Cart)= 0.00000578 RMS(Int)= 0.00121906 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121962 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102899 -0.000000 -3.164739 2 8 0 -0.234295 -0.000000 4.032062 3 1 0 0.534583 0.000000 3.446324 4 1 0 -0.987570 0.000000 3.430435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.198000 0.000000 3 H 6.641726 0.966572 0.000000 4 H 6.654243 0.964043 1.522236 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8312645 0.8350151 0.8334073 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8235084560 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8229175267 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004021 -0.000000 -0.009341 Rot= 1.000000 -0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768383302 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013136 0.000000000 0.000701514 2 8 0.002016105 0.000000000 -0.002112335 3 1 -0.002053104 -0.000000000 0.001469875 4 1 0.000050135 -0.000000000 -0.000059054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112335 RMS 0.001132869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002402176 RMS 0.000979255 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 0.11868 R2 -0.05496 0.07566 R3 0.24382 -0.11446 0.90508 R4 -0.03581 0.01918 0.02338 0.56124 A1 0.00668 -0.00578 0.04712 -0.00234 0.16143 A2 -0.17110 0.14886 -0.38919 0.02207 -0.01658 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38500 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01542 0.15881 0.56099 1.11841 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21236576D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00931211 RMS(Int)= 0.00005209 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.60225 -0.00090 0.00000 0.00000 -0.00000 13.60225 R2 12.55104 0.00020 0.00000 0.01824 0.01824 12.56929 R3 1.82656 -0.00240 0.00000 -0.00479 -0.00479 1.82177 R4 1.82178 -0.00000 0.00000 -0.00001 -0.00001 1.82177 A1 1.81664 -0.00014 0.00000 0.00009 0.00009 1.81673 A2 2.12568 0.00028 0.00000 -0.01057 -0.01056 2.11512 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016854 0.001800 NO RMS Displacement 0.009306 0.001200 NO Predicted change in Energy=-6.058391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.105081 -0.000000 -3.165184 2 8 0 -0.236903 -0.000000 4.031608 3 1 0 0.535868 0.000000 3.455242 4 1 0 -0.984066 0.000000 3.422416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.198000 0.000000 3 H 6.651381 0.964040 0.000000 4 H 6.645983 0.964037 1.520288 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.9227378 0.8349963 0.8333926 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8352016271 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8346107060 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003695 0.000000 -0.000729 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768389373 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012333 0.000000000 0.000701231 2 8 0.000026756 0.000000000 -0.000707500 3 1 -0.000015459 -0.000000000 0.000005856 4 1 0.000001036 -0.000000000 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707500 RMS 0.000287724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543093 RMS 0.000233325 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= -6.07D-06 DEPred=-6.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4857D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11834 R2 -0.05473 0.07553 R3 0.24231 -0.11362 0.89958 R4 -0.03582 0.01920 0.02326 0.56124 A1 0.00660 -0.00574 0.04683 -0.00235 0.16142 A2 -0.17056 0.14846 -0.38658 0.02210 -0.01643 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38412 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01544 0.15880 0.56099 1.10999 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00004783 RMS(Int)= 0.00000000 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 13.60225 -0.00054 -0.00000 0.00000 0.00000 13.60225 R2 12.56929 -0.00016 0.00000 -0.00009 -0.00009 12.56920 R3 1.82177 -0.00011 -0.00000 -0.00000 -0.00000 1.82177 R4 1.82177 -0.00000 -0.00000 -0.00000 -0.00000 1.82176 A1 1.81673 -0.00000 0.00000 -0.00000 -0.00000 1.81673 A2 2.11512 -0.00022 -0.00000 0.00006 0.00006 2.11518 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 0.000007 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-8.681963D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.198 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.6514 -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) 121.1874 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982229 RMS(Int)= 0.00475047 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00475040 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475040 Iteration 1 RMS(Cart)= 0.00221745 RMS(Int)= 0.00107334 Iteration 2 RMS(Cart)= 0.00050102 RMS(Int)= 0.00116347 Iteration 3 RMS(Cart)= 0.00011325 RMS(Int)= 0.00120626 Iteration 4 RMS(Cart)= 0.00002560 RMS(Int)= 0.00121689 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00121935 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121990 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102637 -0.000000 -3.175255 2 8 0 -0.234244 -0.000000 4.035544 3 1 0 0.534453 0.000000 3.449575 4 1 0 -0.987753 0.000000 3.434218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.212000 0.000000 3 H 6.655393 0.966569 0.000000 4 H 6.668475 0.964038 1.522284 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8056226 0.8317488 0.8301534 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7984617772 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7978710687 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004016 -0.000000 -0.009342 Rot= 1.000000 -0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768364802 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013087 0.000000000 0.000696998 2 8 0.002015725 0.000000000 -0.002108656 3 1 -0.002052639 -0.000000000 0.001470874 4 1 0.000050001 -0.000000000 -0.000059216 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108656 RMS 0.001132047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002401504 RMS 0.000978710 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 0.11834 R2 -0.05473 0.07553 R3 0.24231 -0.11362 0.89958 R4 -0.03582 0.01920 0.02326 0.56124 A1 0.00660 -0.00574 0.04683 -0.00235 0.16142 A2 -0.17056 0.14846 -0.38658 0.02210 -0.01643 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38412 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01552 0.15881 0.56099 1.11170 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21385037D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00927065 RMS(Int)= 0.00005161 Iteration 2 RMS(Cart)= 0.00004937 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.62870 -0.00090 0.00000 0.00000 -0.00000 13.62870 R2 12.57687 0.00020 0.00000 0.01816 0.01817 12.59504 R3 1.82655 -0.00240 0.00000 -0.00479 -0.00479 1.82176 R4 1.82177 -0.00000 0.00000 -0.00001 -0.00001 1.82176 A1 1.81673 -0.00014 0.00000 0.00009 0.00009 1.81682 A2 2.12624 0.00028 0.00000 -0.01052 -0.01051 2.11573 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016784 0.001800 NO RMS Displacement 0.009264 0.001200 NO Predicted change in Energy=-6.065902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104805 -0.000000 -3.175700 2 8 0 -0.236838 -0.000000 4.035092 3 1 0 0.535726 0.000000 3.458457 4 1 0 -0.984266 0.000000 3.426233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.212000 0.000000 3 H 6.665007 0.964035 0.000000 4 H 6.660253 0.964032 1.520334 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.8960052 0.8317302 0.8301389 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.8101644219 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.8095737214 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003672 -0.000000 -0.000727 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768370880 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012295 0.000000000 0.000696708 2 8 0.000025188 0.000000000 -0.000702329 3 1 -0.000013871 -0.000000000 0.000005213 4 1 0.000000978 -0.000000000 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702329 RMS 0.000285726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539555 RMS 0.000231794 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= -6.08D-06 DEPred=-6.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4586D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11804 R2 -0.05452 0.07542 R3 0.24096 -0.11287 0.89462 R4 -0.03584 0.01921 0.02315 0.56124 A1 0.00652 -0.00570 0.04657 -0.00235 0.16140 A2 -0.17007 0.14810 -0.38425 0.02212 -0.01629 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38334 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01553 0.15880 0.56099 1.10397 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00004333 RMS(Int)= 0.00000000 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 13.62870 -0.00054 -0.00000 0.00000 0.00000 13.62870 R2 12.59504 -0.00016 0.00000 -0.00008 -0.00008 12.59496 R3 1.82176 -0.00011 -0.00000 -0.00000 -0.00000 1.82176 R4 1.82176 -0.00000 -0.00000 -0.00000 -0.00000 1.82176 A1 1.81682 -0.00000 0.00000 -0.00000 -0.00000 1.81682 A2 2.11573 -0.00022 -0.00000 0.00005 0.00005 2.11578 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 0.000006 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-4.937128D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.212 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.665 -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) 104.0963 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2225 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982266 RMS(Int)= 0.00475086 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00475079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475079 Iteration 1 RMS(Cart)= 0.00221790 RMS(Int)= 0.00107361 Iteration 2 RMS(Cart)= 0.00050121 RMS(Int)= 0.00116376 Iteration 3 RMS(Cart)= 0.00011331 RMS(Int)= 0.00120658 Iteration 4 RMS(Cart)= 0.00002562 RMS(Int)= 0.00121722 Iteration 5 RMS(Cart)= 0.00000579 RMS(Int)= 0.00121968 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122023 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102366 -0.000000 -3.185771 2 8 0 -0.234179 -0.000000 4.039026 3 1 0 0.534312 0.000000 3.452793 4 1 0 -0.987948 0.000000 3.438034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.226000 0.000000 3 H 6.669024 0.966565 0.000000 4 H 6.682743 0.964033 1.522331 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7804687 0.8285016 0.8269185 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7735137844 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7729232933 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004010 0.000000 -0.009344 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768346421 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013043 0.000000000 0.000692469 2 8 0.002015280 0.000000000 -0.002105105 3 1 -0.002052095 -0.000000000 0.001472022 4 1 0.000049858 -0.000000000 -0.000059386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002105105 RMS 0.001131240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400816 RMS 0.000978168 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 0.11804 R2 -0.05452 0.07542 R3 0.24096 -0.11287 0.89462 R4 -0.03584 0.01921 0.02315 0.56124 A1 0.00652 -0.00570 0.04657 -0.00235 0.16140 A2 -0.17007 0.14810 -0.38425 0.02212 -0.01629 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38334 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01561 0.15881 0.56100 1.10568 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21553925D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923528 RMS(Int)= 0.00005120 Iteration 2 RMS(Cart)= 0.00004900 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65516 -0.00089 0.00000 0.00000 -0.00000 13.65516 R2 12.60263 0.00020 0.00000 0.01809 0.01810 12.62073 R3 1.82654 -0.00240 0.00000 -0.00480 -0.00479 1.82175 R4 1.82176 -0.00000 0.00000 -0.00001 -0.00001 1.82175 A1 1.81682 -0.00014 0.00000 0.00009 0.00009 1.81691 A2 2.12685 0.00028 0.00000 -0.01048 -0.01047 2.11638 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016724 0.001800 NO RMS Displacement 0.009229 0.001200 NO Predicted change in Energy=-6.074424D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104521 -0.000000 -3.186215 2 8 0 -0.236760 0.000000 4.038575 3 1 0 0.535575 0.000000 3.461643 4 1 0 -0.984477 -0.000000 3.430079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.226000 0.000000 3 H 6.678603 0.964029 0.000000 4 H 6.674554 0.964027 1.520380 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8695885 0.8284831 0.8269041 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7852267141 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7846362309 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003652 0.000000 -0.000725 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768352508 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012259 -0.000000000 0.000692171 2 8 0.000023479 -0.000000000 -0.000697093 3 1 -0.000012134 0.000000000 0.000004520 4 1 0.000000914 0.000000000 0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697093 RMS 0.000283712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536010 RMS 0.000230261 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= -6.09D-06 DEPred=-6.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4353D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11778 R2 -0.05434 0.07533 R3 0.23978 -0.11223 0.89025 R4 -0.03586 0.01923 0.02304 0.56124 A1 0.00646 -0.00567 0.04634 -0.00236 0.16139 A2 -0.16964 0.14779 -0.38222 0.02215 -0.01618 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38266 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01562 0.15881 0.56099 1.09871 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00003818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.65516 -0.00054 -0.00000 0.00000 0.00000 13.65516 R2 12.62073 -0.00016 0.00000 -0.00007 -0.00007 12.62066 R3 1.82175 -0.00011 -0.00000 -0.00000 -0.00000 1.82175 R4 1.82175 -0.00000 -0.00000 -0.00000 -0.00000 1.82175 A1 1.81691 -0.00000 0.00000 -0.00000 -0.00000 1.81691 A2 2.11638 -0.00022 -0.00000 0.00005 0.00005 2.11643 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 0.000064 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.128731D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.226 -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) 104.1015 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2598 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982299 RMS(Int)= 0.00475129 Iteration 2 RMS(Cart)= 0.00002373 RMS(Int)= 0.00475123 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475123 Iteration 1 RMS(Cart)= 0.00221838 RMS(Int)= 0.00107390 Iteration 2 RMS(Cart)= 0.00050141 RMS(Int)= 0.00116410 Iteration 3 RMS(Cart)= 0.00011338 RMS(Int)= 0.00120693 Iteration 4 RMS(Cart)= 0.00002564 RMS(Int)= 0.00121759 Iteration 5 RMS(Cart)= 0.00000580 RMS(Int)= 0.00122004 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122060 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102087 -0.000000 -3.196287 2 8 0 -0.234102 -0.000000 4.042509 3 1 0 0.534160 0.000000 3.455982 4 1 0 -0.988153 -0.000000 3.441878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.240000 0.000000 3 H 6.682626 0.966562 0.000000 4 H 6.697041 0.964028 1.522378 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7557702 0.8252733 0.8237025 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7486639124 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7480736354 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.004004 -0.000000 -0.009346 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768328159 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000013002 0.000000000 0.000687927 2 8 0.002014776 0.000000000 -0.002101657 3 1 -0.002051479 -0.000000000 0.001473293 4 1 0.000049705 -0.000000000 -0.000059563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002101657 RMS 0.001130445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400109 RMS 0.000977627 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 0.11778 R2 -0.05434 0.07533 R3 0.23978 -0.11223 0.89025 R4 -0.03586 0.01923 0.02304 0.56124 A1 0.00646 -0.00567 0.04634 -0.00236 0.16139 A2 -0.16964 0.14779 -0.38222 0.02215 -0.01618 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38266 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01570 0.15881 0.56100 1.10040 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21739380D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920633 RMS(Int)= 0.00005087 Iteration 2 RMS(Cart)= 0.00004870 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.68162 -0.00089 0.00000 0.00000 -0.00000 13.68162 R2 12.62833 0.00020 0.00000 0.01804 0.01805 12.64638 R3 1.82654 -0.00240 0.00000 -0.00480 -0.00480 1.82174 R4 1.82175 -0.00000 0.00000 -0.00001 -0.00001 1.82174 A1 1.81691 -0.00014 0.00000 0.00009 0.00009 1.81700 A2 2.12749 0.00028 0.00000 -0.01044 -0.01043 2.11706 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016676 0.001800 NO RMS Displacement 0.009200 0.001200 NO Predicted change in Energy=-6.083765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.104231 -0.000000 -3.196730 2 8 0 -0.236673 -0.000000 4.042059 3 1 0 0.535416 0.000000 3.464806 4 1 0 -0.984695 0.000000 3.433947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.240000 0.000000 3 H 6.692175 0.964024 0.000000 4 H 6.688878 0.964022 1.520425 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8434801 0.8252550 0.8236882 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7603877448 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7597974755 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003634 -0.000000 -0.000723 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768334255 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012225 0.000000000 0.000687621 2 8 0.000021659 0.000000000 -0.000691805 3 1 -0.000010279 -0.000000000 0.000003790 4 1 0.000000845 -0.000000000 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691805 RMS 0.000281685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532459 RMS 0.000228727 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4162D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11756 R2 -0.05420 0.07525 R3 0.23879 -0.11170 0.88651 R4 -0.03587 0.01924 0.02295 0.56124 A1 0.00640 -0.00564 0.04615 -0.00236 0.16138 A2 -0.16928 0.14754 -0.38051 0.02217 -0.01608 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38208 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01569 0.15881 0.56099 1.09424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.68162 -0.00053 -0.00000 0.00000 0.00000 13.68162 R2 12.64638 -0.00015 0.00000 -0.00006 -0.00006 12.64632 R3 1.82174 -0.00011 -0.00000 -0.00000 -0.00000 1.82174 R4 1.82174 -0.00000 -0.00000 -0.00000 -0.00000 1.82174 A1 1.81700 -0.00000 0.00000 -0.00000 -0.00000 1.81700 A2 2.11706 -0.00022 -0.00000 0.00004 0.00004 2.11710 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 0.000055 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-2.508811D-11 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) 6.6922 -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) 104.1066 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.2988 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982329 RMS(Int)= 0.00475176 Iteration 2 RMS(Cart)= 0.00002374 RMS(Int)= 0.00475169 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475169 Iteration 1 RMS(Cart)= 0.00221889 RMS(Int)= 0.00107422 Iteration 2 RMS(Cart)= 0.00050162 RMS(Int)= 0.00116445 Iteration 3 RMS(Cart)= 0.00011345 RMS(Int)= 0.00120732 Iteration 4 RMS(Cart)= 0.00002566 RMS(Int)= 0.00121798 Iteration 5 RMS(Cart)= 0.00000580 RMS(Int)= 0.00122044 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122100 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101803 -0.000000 -3.206803 2 8 0 -0.234016 -0.000000 4.045992 3 1 0 0.534001 0.000000 3.459149 4 1 0 -0.988365 0.000000 3.445744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.254000 0.000000 3 H 6.696205 0.966558 0.000000 4 H 6.711362 0.964023 1.522425 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7314856 0.8220639 0.8205052 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7239115856 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7233215195 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003998 0.000000 -0.009348 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768310017 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012964 0.000000000 0.000683373 2 8 0.002014226 0.000000000 -0.002098289 3 1 -0.002050808 -0.000000000 0.001474660 4 1 0.000049546 -0.000000000 -0.000059744 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098289 RMS 0.001129659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002399386 RMS 0.000977087 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 0.11756 R2 -0.05420 0.07525 R3 0.23879 -0.11170 0.88651 R4 -0.03587 0.01924 0.02295 0.56124 A1 0.00640 -0.00564 0.04615 -0.00236 0.16138 A2 -0.16928 0.14754 -0.38051 0.02217 -0.01608 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38208 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01577 0.15881 0.56100 1.09592 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21937750D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00918400 RMS(Int)= 0.00005062 Iteration 2 RMS(Cart)= 0.00004848 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.70807 -0.00089 0.00000 0.00000 -0.00000 13.70807 R2 12.65399 0.00020 0.00000 0.01800 0.01800 12.67200 R3 1.82653 -0.00240 0.00000 -0.00480 -0.00480 1.82173 R4 1.82174 -0.00000 0.00000 -0.00001 -0.00001 1.82173 A1 1.81700 -0.00014 0.00000 0.00009 0.00009 1.81709 A2 2.12817 0.00028 0.00000 -0.01041 -0.01040 2.11777 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016639 0.001800 NO RMS Displacement 0.009178 0.001200 NO Predicted change in Energy=-6.093741D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103937 0.000000 -3.207244 2 8 0 -0.236579 0.000000 4.045543 3 1 0 0.535252 -0.000000 3.467954 4 1 0 -0.984919 -0.000000 3.437830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.254000 0.000000 3 H 6.705732 0.964019 0.000000 4 H 6.703219 0.964016 1.520469 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.8176653 0.8220458 0.8204910 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7356467498 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7350566914 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003620 0.000000 -0.000721 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768316123 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012193 -0.000000000 0.000683061 2 8 0.000019762 -0.000000000 -0.000686479 3 1 -0.000008342 0.000000000 0.000003035 4 1 0.000000773 0.000000000 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686479 RMS 0.000279649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528902 RMS 0.000227193 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.4014D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11739 R2 -0.05409 0.07520 R3 0.23800 -0.11129 0.88343 R4 -0.03589 0.01926 0.02286 0.56124 A1 0.00635 -0.00562 0.04598 -0.00237 0.16137 A2 -0.16900 0.14734 -0.37912 0.02219 -0.01600 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38163 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01575 0.15881 0.56100 1.09059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.70807 -0.00053 -0.00000 0.00000 0.00000 13.70807 R2 12.67200 -0.00015 0.00000 -0.00005 -0.00005 12.67195 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 1.81709 -0.00000 0.00000 -0.00000 -0.00000 1.81709 A2 2.11777 -0.00022 -0.00000 0.00003 0.00003 2.11780 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 0.000045 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.766149D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.254 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7057 -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) 104.1118 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.3391 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982357 RMS(Int)= 0.00475225 Iteration 2 RMS(Cart)= 0.00002375 RMS(Int)= 0.00475219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475219 Iteration 1 RMS(Cart)= 0.00221941 RMS(Int)= 0.00107456 Iteration 2 RMS(Cart)= 0.00050184 RMS(Int)= 0.00116483 Iteration 3 RMS(Cart)= 0.00011352 RMS(Int)= 0.00120772 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121840 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00122086 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122142 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101514 0.000000 -3.217319 2 8 0 -0.233923 0.000000 4.049475 3 1 0 0.533837 -0.000000 3.462301 4 1 0 -0.988582 -0.000000 3.449625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.268000 0.000000 3 H 6.709769 0.966555 0.000000 4 H 6.725699 0.964017 1.522472 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7075674 0.8188732 0.8173264 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6992562309 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6986663726 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003992 -0.000000 -0.009349 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768291995 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012929 -0.000000000 0.000678809 2 8 0.002013642 -0.000000000 -0.002094976 3 1 -0.002050094 0.000000000 0.001476097 4 1 0.000049381 0.000000000 -0.000059930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094976 RMS 0.001128879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398651 RMS 0.000976547 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 0.11739 R2 -0.05409 0.07520 R3 0.23800 -0.11129 0.88343 R4 -0.03589 0.01926 0.02286 0.56124 A1 0.00635 -0.00562 0.04598 -0.00237 0.16137 A2 -0.16900 0.14734 -0.37912 0.02219 -0.01600 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38163 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01584 0.15881 0.56100 1.09227 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22145508D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00916841 RMS(Int)= 0.00005045 Iteration 2 RMS(Cart)= 0.00004832 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000086 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 13.73453 -0.00088 0.00000 0.00000 -0.00000 13.73453 R2 12.67963 0.00020 0.00000 0.01797 0.01797 12.69760 R3 1.82652 -0.00240 0.00000 -0.00481 -0.00480 1.82172 R4 1.82173 -0.00000 0.00000 -0.00001 -0.00001 1.82172 A1 1.81709 -0.00014 0.00000 0.00009 0.00009 1.81718 A2 2.12886 0.00028 0.00000 -0.01039 -0.01038 2.11848 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016613 0.001800 NO RMS Displacement 0.009162 0.001200 NO Predicted change in Energy=-6.104178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103640 -0.000000 -3.217759 2 8 0 -0.236481 -0.000000 4.049027 3 1 0 0.535085 0.000000 3.471092 4 1 0 -0.985145 0.000000 3.441722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.268000 0.000000 3 H 6.719278 0.964013 0.000000 4 H 6.717570 0.964011 1.520514 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7921242 0.8188552 0.8173124 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.7110029725 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.7104131218 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003609 -0.000000 -0.000719 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768298111 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012161 0.000000000 0.000678491 2 8 0.000017820 0.000000000 -0.000681132 3 1 -0.000006357 -0.000000000 0.000002266 4 1 0.000000698 -0.000000000 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681132 RMS 0.000277609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525341 RMS 0.000225660 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3908D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11726 R2 -0.05400 0.07517 R3 0.23739 -0.11099 0.88102 R4 -0.03590 0.01927 0.02279 0.56124 A1 0.00632 -0.00560 0.04585 -0.00237 0.16136 A2 -0.16879 0.14720 -0.37807 0.02220 -0.01594 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38128 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01581 0.15881 0.56100 1.08779 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.73453 -0.00053 -0.00000 0.00000 0.00000 13.73453 R2 12.69760 -0.00015 0.00000 -0.00004 -0.00004 12.69756 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 1.81718 -0.00000 0.00000 -0.00000 -0.00000 1.81718 A2 2.11848 -0.00022 -0.00000 0.00003 0.00002 2.11851 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 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.482545D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.268 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7193 -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) 104.1169 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.38 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982382 RMS(Int)= 0.00475276 Iteration 2 RMS(Cart)= 0.00002375 RMS(Int)= 0.00475269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475269 Iteration 1 RMS(Cart)= 0.00221994 RMS(Int)= 0.00107490 Iteration 2 RMS(Cart)= 0.00050207 RMS(Int)= 0.00116522 Iteration 3 RMS(Cart)= 0.00011360 RMS(Int)= 0.00120814 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121882 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122129 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122185 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101223 -0.000000 -3.227835 2 8 0 -0.233826 -0.000000 4.052958 3 1 0 0.533669 0.000000 3.465444 4 1 0 -0.988802 0.000000 3.453515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.282000 0.000000 3 H 6.723323 0.966552 0.000000 4 H 6.740046 0.964012 1.522518 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6839651 0.8157010 0.8141661 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6746972872 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6741076336 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003986 0.000000 -0.009351 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768274093 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012895 0.000000000 0.000674238 2 8 0.002013034 0.000000000 -0.002091695 3 1 -0.002049353 -0.000000000 0.001477575 4 1 0.000049213 -0.000000000 -0.000060118 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091695 RMS 0.001128102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002397906 RMS 0.000976007 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 0.11726 R2 -0.05400 0.07517 R3 0.23739 -0.11099 0.88102 R4 -0.03590 0.01927 0.02279 0.56124 A1 0.00632 -0.00560 0.04585 -0.00237 0.16136 A2 -0.16879 0.14720 -0.37807 0.02220 -0.01594 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38128 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01589 0.15881 0.56101 1.08946 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22359157D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915952 RMS(Int)= 0.00005035 Iteration 2 RMS(Cart)= 0.00004824 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000178 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 13.76099 -0.00088 0.00000 0.00000 -0.00000 13.76099 R2 12.70524 0.00020 0.00000 0.01795 0.01795 12.72319 R3 1.82652 -0.00240 0.00000 -0.00481 -0.00481 1.82171 R4 1.82172 -0.00000 0.00000 -0.00001 -0.00001 1.82171 A1 1.81718 -0.00014 0.00000 0.00009 0.00009 1.81727 A2 2.12957 0.00029 0.00000 -0.01038 -0.01037 2.11920 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016598 0.001800 NO RMS Displacement 0.009153 0.001200 NO Predicted change in Energy=-6.114899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103343 -0.000000 -3.228274 2 8 0 -0.236382 0.000000 4.052511 3 1 0 0.534916 0.000000 3.474227 4 1 0 -0.985373 -0.000000 3.445618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.282000 0.000000 3 H 6.732822 0.964008 0.000000 4 H 6.731924 0.964006 1.520558 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7668337 0.8156832 0.8141522 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6864556715 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6858660253 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003601 0.000000 -0.000717 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768280220 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012128 -0.000000000 0.000673915 2 8 0.000015863 -0.000000000 -0.000675777 3 1 -0.000004356 0.000000000 0.000001497 4 1 0.000000621 0.000000000 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675777 RMS 0.000275568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000521779 RMS 0.000224129 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= -6.13D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3845D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11717 R2 -0.05395 0.07515 R3 0.23699 -0.11081 0.87929 R4 -0.03591 0.01928 0.02273 0.56124 A1 0.00630 -0.00559 0.04576 -0.00238 0.16136 A2 -0.16864 0.14710 -0.37736 0.02222 -0.01590 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38105 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01585 0.15881 0.56100 1.08583 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00001362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.76099 -0.00052 -0.00000 0.00000 0.00000 13.76099 R2 12.72319 -0.00015 0.00000 -0.00002 -0.00002 12.72317 R3 1.82171 -0.00010 -0.00000 -0.00000 -0.00000 1.82171 R4 1.82171 -0.00000 -0.00000 -0.00000 -0.00000 1.82171 A1 1.81727 -0.00000 0.00000 -0.00000 -0.00000 1.81727 A2 2.11920 -0.00022 -0.00000 0.00002 0.00002 2.11922 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 0.000023 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.054468D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.282 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7328 -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) 104.1219 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.4212 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982407 RMS(Int)= 0.00475327 Iteration 2 RMS(Cart)= 0.00002376 RMS(Int)= 0.00475321 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475321 Iteration 1 RMS(Cart)= 0.00222048 RMS(Int)= 0.00107525 Iteration 2 RMS(Cart)= 0.00050230 RMS(Int)= 0.00116561 Iteration 3 RMS(Cart)= 0.00011368 RMS(Int)= 0.00120856 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121925 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122172 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122228 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100932 -0.000000 -3.238350 2 8 0 -0.233728 -0.000000 4.056441 3 1 0 0.533500 0.000000 3.468584 4 1 0 -0.989022 -0.000000 3.457408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.296000 0.000000 3 H 6.736874 0.966548 0.000000 4 H 6.754397 0.964007 1.522563 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6606262 0.8125472 0.8110240 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6502342077 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6496447557 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003979 -0.000000 -0.009353 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768256311 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012861 0.000000000 0.000669665 2 8 0.002012413 0.000000000 -0.002088423 3 1 -0.002048596 -0.000000000 0.001479066 4 1 0.000049044 -0.000000000 -0.000060308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088423 RMS 0.001127326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002397150 RMS 0.000975466 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 0.11717 R2 -0.05395 0.07515 R3 0.23699 -0.11081 0.87929 R4 -0.03591 0.01928 0.02273 0.56124 A1 0.00630 -0.00559 0.04576 -0.00238 0.16136 A2 -0.16864 0.14710 -0.37736 0.02222 -0.01590 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38105 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01593 0.15881 0.56101 1.08750 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22575214D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915721 RMS(Int)= 0.00005032 Iteration 2 RMS(Cart)= 0.00004822 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000178 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 13.78744 -0.00088 0.00000 0.00000 -0.00000 13.78744 R2 12.73085 0.00021 0.00000 0.01794 0.01794 12.74879 R3 1.82651 -0.00240 0.00000 -0.00482 -0.00481 1.82170 R4 1.82171 -0.00000 0.00000 -0.00001 -0.00001 1.82170 A1 1.81727 -0.00014 0.00000 0.00009 0.00009 1.81736 A2 2.13028 0.00029 0.00000 -0.01037 -0.01036 2.11991 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016595 0.001800 NO RMS Displacement 0.009151 0.001200 NO Predicted change in Energy=-6.125731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.103047 -0.000000 -3.238789 2 8 0 -0.236284 -0.000000 4.055995 3 1 0 0.534747 0.000000 3.477366 4 1 0 -0.985599 0.000000 3.449510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.296000 0.000000 3 H 6.746370 0.964002 0.000000 4 H 6.746276 0.964001 1.520601 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7417676 0.8125295 0.8110102 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6620041244 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6614146798 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003596 -0.000000 -0.000715 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768262449 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012095 0.000000000 0.000669337 2 8 0.000013919 0.000000000 -0.000670428 3 1 -0.000002369 -0.000000000 0.000000736 4 1 0.000000545 -0.000000000 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670428 RMS 0.000273531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518219 RMS 0.000222601 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3823D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11713 R2 -0.05394 0.07515 R3 0.23678 -0.11074 0.87823 R4 -0.03592 0.01929 0.02268 0.56124 A1 0.00629 -0.00559 0.04570 -0.00238 0.16136 A2 -0.16858 0.14707 -0.37699 0.02223 -0.01588 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38094 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01588 0.15881 0.56100 1.08471 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.78744 -0.00052 -0.00000 0.00000 0.00000 13.78744 R2 12.74879 -0.00015 0.00000 -0.00001 -0.00001 12.74878 R3 1.82170 -0.00010 -0.00000 -0.00000 -0.00000 1.82170 R4 1.82170 -0.00000 -0.00000 -0.00000 -0.00000 1.82170 A1 1.81736 -0.00000 0.00000 -0.00000 -0.00000 1.81736 A2 2.11991 -0.00022 -0.00000 0.00001 0.00001 2.11992 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 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.189555D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.296 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7464 -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) 104.127 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.462 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982432 RMS(Int)= 0.00475378 Iteration 2 RMS(Cart)= 0.00002377 RMS(Int)= 0.00475372 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475372 Iteration 1 RMS(Cart)= 0.00222101 RMS(Int)= 0.00107560 Iteration 2 RMS(Cart)= 0.00050253 RMS(Int)= 0.00116600 Iteration 3 RMS(Cart)= 0.00011375 RMS(Int)= 0.00120898 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121968 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122215 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122271 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100641 -0.000000 -3.248866 2 8 0 -0.233632 -0.000000 4.059924 3 1 0 0.533332 0.000000 3.471727 4 1 0 -0.989241 0.000000 3.461297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.310000 0.000000 3 H 6.750429 0.966545 0.000000 4 H 6.768745 0.964002 1.522609 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6374970 0.8094116 0.8079001 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6258664579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6252772046 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003973 0.000000 -0.009355 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768238651 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012828 0.000000000 0.000665095 2 8 0.002011785 0.000000000 -0.002085137 3 1 -0.002047833 -0.000000000 0.001480542 4 1 0.000048876 -0.000000000 -0.000060500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085137 RMS 0.001126546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396383 RMS 0.000974923 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 0.11713 R2 -0.05394 0.07515 R3 0.23678 -0.11074 0.87823 R4 -0.03592 0.01929 0.02268 0.56124 A1 0.00629 -0.00559 0.04570 -0.00238 0.16136 A2 -0.16858 0.14707 -0.37699 0.02223 -0.01588 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38094 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01596 0.15881 0.56101 1.08638 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22790230D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00916125 RMS(Int)= 0.00005037 Iteration 2 RMS(Cart)= 0.00004827 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000178 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 13.81390 -0.00087 0.00000 0.00000 -0.00000 13.81390 R2 12.75646 0.00021 0.00000 0.01794 0.01795 12.77441 R3 1.82651 -0.00240 0.00000 -0.00482 -0.00482 1.82169 R4 1.82170 -0.00000 0.00000 -0.00001 -0.00001 1.82169 A1 1.81736 -0.00014 0.00000 0.00009 0.00009 1.81745 A2 2.13098 0.00029 0.00000 -0.01038 -0.01037 2.12061 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016603 0.001800 NO RMS Displacement 0.009155 0.001200 NO Predicted change in Energy=-6.136503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102752 0.000000 -3.249303 2 8 0 -0.236189 0.000000 4.059479 3 1 0 0.534582 -0.000000 3.480513 4 1 0 -0.985822 -0.000000 3.453394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.310000 0.000000 3 H 6.759927 0.963997 0.000000 4 H 6.760618 0.963996 1.520645 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.7168976 0.8093941 0.8078864 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6376476277 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6370583817 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003595 0.000000 -0.000714 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768244799 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012060 -0.000000000 0.000664761 2 8 0.000012012 -0.000000000 -0.000665101 3 1 -0.000000422 0.000000000 -0.000000007 4 1 0.000000470 0.000000000 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665101 RMS 0.000271502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514663 RMS 0.000221079 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3843D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11714 R2 -0.05395 0.07518 R3 0.23676 -0.11078 0.87782 R4 -0.03592 0.01929 0.02264 0.56124 A1 0.00628 -0.00559 0.04567 -0.00238 0.16135 A2 -0.16858 0.14708 -0.37694 0.02224 -0.01587 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38094 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01590 0.15881 0.56100 1.08440 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00000072 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 13.81390 -0.00051 -0.00000 0.00000 0.00000 13.81390 R2 12.77441 -0.00015 0.00000 -0.00000 -0.00000 12.77441 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 2.12061 -0.00022 -0.00000 0.00000 0.00000 2.12061 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 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.252564D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.31 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7599 -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) 104.132 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5022 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982457 RMS(Int)= 0.00475428 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00475421 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475421 Iteration 1 RMS(Cart)= 0.00222153 RMS(Int)= 0.00107593 Iteration 2 RMS(Cart)= 0.00050275 RMS(Int)= 0.00116638 Iteration 3 RMS(Cart)= 0.00011383 RMS(Int)= 0.00120939 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00122010 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00122257 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122314 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100352 -0.000000 -3.259382 2 8 0 -0.233539 0.000000 4.063407 3 1 0 0.533166 -0.000000 3.474878 4 1 0 -0.989457 -0.000000 3.465179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.324000 0.000000 3 H 6.763993 0.966542 0.000000 4 H 6.783084 0.963997 1.522654 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6145232 0.8062942 0.8047942 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6015935117 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6010044541 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003967 -0.000000 -0.009357 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768221111 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012794 -0.000000000 0.000660532 2 8 0.002011159 -0.000000000 -0.002081817 3 1 -0.002047074 0.000000000 0.001481977 4 1 0.000048709 0.000000000 -0.000060692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081817 RMS 0.001125760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002395603 RMS 0.000974375 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 0.11714 R2 -0.05395 0.07518 R3 0.23676 -0.11078 0.87782 R4 -0.03592 0.01929 0.02264 0.56124 A1 0.00628 -0.00559 0.04567 -0.00238 0.16135 A2 -0.16858 0.14708 -0.37694 0.02224 -0.01587 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38094 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01598 0.15881 0.56101 1.08607 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23000850D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00917133 RMS(Int)= 0.00005049 Iteration 2 RMS(Cart)= 0.00004839 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000179 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 13.84035 -0.00087 0.00000 0.00000 -0.00000 13.84035 R2 12.78210 0.00021 0.00000 0.01796 0.01796 12.80006 R3 1.82650 -0.00240 0.00000 -0.00482 -0.00482 1.82168 R4 1.82169 -0.00000 0.00000 -0.00001 -0.00001 1.82168 A1 1.81745 -0.00014 0.00000 0.00009 0.00009 1.81753 A2 2.13167 0.00029 0.00000 -0.01039 -0.01038 2.12129 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002237 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016620 0.001800 NO RMS Displacement 0.009165 0.001200 NO Predicted change in Energy=-6.147046D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102462 -0.000000 -3.259818 2 8 0 -0.236101 -0.000000 4.062963 3 1 0 0.534420 0.000000 3.483674 4 1 0 -0.986039 0.000000 3.457264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.324000 0.000000 3 H 6.773500 0.963991 0.000000 4 H 6.774946 0.963990 1.520689 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6921935 0.8062768 0.8047806 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.6133854951 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.6127964447 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003596 -0.000000 -0.000712 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768227270 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012023 0.000000000 0.000660194 2 8 0.000010166 0.000000000 -0.000659808 3 1 0.000001460 -0.000000000 -0.000000725 4 1 0.000000397 -0.000000000 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660194 RMS 0.000269483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511115 RMS 0.000219562 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= -6.16D-06 DEPred=-6.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3900D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11718 R2 -0.05399 0.07522 R3 0.23692 -0.11093 0.87805 R4 -0.03593 0.01930 0.02261 0.56124 A1 0.00629 -0.00560 0.04567 -0.00239 0.16135 A2 -0.16864 0.14715 -0.37720 0.02224 -0.01589 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38104 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01590 0.15881 0.56101 1.08489 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 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 12.80006 -0.00015 0.00000 0.00001 0.00001 12.80007 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 1.81753 0.00000 0.00000 -0.00000 -0.00000 1.81753 A2 2.12129 -0.00021 -0.00000 -0.00001 -0.00001 2.12129 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 0.000010 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.247061D-10 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) 6.7735 -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) 104.137 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5411 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982484 RMS(Int)= 0.00475475 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00475469 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475469 Iteration 1 RMS(Cart)= 0.00222203 RMS(Int)= 0.00107626 Iteration 2 RMS(Cart)= 0.00050297 RMS(Int)= 0.00116674 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120978 Iteration 4 RMS(Cart)= 0.00002580 RMS(Int)= 0.00122050 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00122298 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122354 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100067 -0.000000 -3.269898 2 8 0 -0.233452 -0.000000 4.066890 3 1 0 0.533005 0.000000 3.478044 4 1 0 -0.989668 0.000000 3.469046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.338000 0.000000 3 H 6.777573 0.966538 0.000000 4 H 6.797408 0.963992 1.522700 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5916498 0.8031947 0.8017061 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5774148458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5768259810 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003960 0.000000 -0.009359 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768203691 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012760 0.000000000 0.000655982 2 8 0.002010540 0.000000000 -0.002078444 3 1 -0.002046326 -0.000000000 0.001483346 4 1 0.000048546 -0.000000000 -0.000060883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078444 RMS 0.001124963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394809 RMS 0.000973822 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 0.11718 R2 -0.05399 0.07522 R3 0.23692 -0.11093 0.87805 R4 -0.03593 0.01930 0.02261 0.56124 A1 0.00629 -0.00560 0.04567 -0.00239 0.16135 A2 -0.16864 0.14715 -0.37720 0.02224 -0.01589 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38104 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01598 0.15881 0.56101 1.08655 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23203898D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00918705 RMS(Int)= 0.00005068 Iteration 2 RMS(Cart)= 0.00004856 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.86681 -0.00087 0.00000 0.00000 -0.00000 13.86681 R2 12.80776 0.00021 0.00000 0.01798 0.01799 12.82575 R3 1.82649 -0.00239 0.00000 -0.00483 -0.00482 1.82167 R4 1.82168 -0.00000 0.00000 -0.00001 -0.00001 1.82167 A1 1.81753 -0.00014 0.00000 0.00009 0.00009 1.81762 A2 2.13234 0.00029 0.00000 -0.01041 -0.01040 2.12195 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.016648 0.001800 NO RMS Displacement 0.009181 0.001200 NO Predicted change in Energy=-6.157204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.102177 0.000000 -3.270333 2 8 0 -0.236021 0.000000 4.066446 3 1 0 0.534265 -0.000000 3.486854 4 1 0 -0.986249 -0.000000 3.461115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.338000 0.000000 3 H 6.787093 0.963986 0.000000 4 H 6.789254 0.963985 1.520732 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6676239 0.8031775 0.8016927 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5892170549 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5886281972 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003599 0.000000 -0.000710 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768209861 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011984 -0.000000000 0.000655641 2 8 0.000008403 -0.000000000 -0.000654563 3 1 0.000003254 0.000000000 -0.000001409 4 1 0.000000328 0.000000000 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655641 RMS 0.000267480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507579 RMS 0.000218053 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= -6.17D-06 DEPred=-6.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 5.0454D-01 6.3994D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11726 R2 -0.05406 0.07527 R3 0.23725 -0.11117 0.87888 R4 -0.03593 0.01930 0.02259 0.56124 A1 0.00631 -0.00561 0.04571 -0.00239 0.16136 A2 -0.16878 0.14726 -0.37775 0.02225 -0.01592 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38124 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01589 0.15881 0.56101 1.08611 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 13.86681 -0.00051 -0.00000 0.00000 0.00000 13.86681 R2 12.82575 -0.00015 0.00000 0.00002 0.00002 12.82577 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 1.81762 0.00000 0.00000 -0.00000 -0.00000 1.81762 A2 2.12195 -0.00021 -0.00000 -0.00001 -0.00001 2.12193 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 0.000020 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.180504D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.338 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.7871 -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) 104.142 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.5785 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982514 RMS(Int)= 0.00475520 Iteration 2 RMS(Cart)= 0.00002379 RMS(Int)= 0.00475514 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475514 Iteration 1 RMS(Cart)= 0.00222252 RMS(Int)= 0.00107656 Iteration 2 RMS(Cart)= 0.00050317 RMS(Int)= 0.00116708 Iteration 3 RMS(Cart)= 0.00011397 RMS(Int)= 0.00121015 Iteration 4 RMS(Cart)= 0.00002582 RMS(Int)= 0.00122088 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122335 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122392 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099787 -0.000000 -3.280413 2 8 0 -0.233373 0.000000 4.070373 3 1 0 0.532850 -0.000000 3.481228 4 1 0 -0.989872 -0.000000 3.472894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.352000 0.000000 3 H 6.791173 0.966535 0.000000 4 H 6.811712 0.963987 1.522745 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5688223 0.8001130 0.7986358 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5533299347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5527412599 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003954 -0.000000 -0.009360 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768186392 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012724 -0.000000000 0.000651451 2 8 0.002009934 -0.000000000 -0.002075003 3 1 -0.002045598 0.000000000 0.001484624 4 1 0.000048388 0.000000000 -0.000061073 ------------------------------------------------------------------- Cartesian Forces: Max 0.002075003 RMS 0.001124154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394000 RMS 0.000973262 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 0.11726 R2 -0.05406 0.07527 R3 0.23725 -0.11117 0.87888 R4 -0.03593 0.01930 0.02259 0.56124 A1 0.00631 -0.00561 0.04571 -0.00239 0.16136 A2 -0.16878 0.14726 -0.37775 0.02225 -0.01592 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38124 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01598 0.15881 0.56102 1.08777 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23396439D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920795 RMS(Int)= 0.00005092 Iteration 2 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.89327 -0.00087 0.00000 0.00000 -0.00000 13.89327 R2 12.83346 0.00021 0.00000 0.01802 0.01802 12.85148 R3 1.82649 -0.00239 0.00000 -0.00483 -0.00483 1.82166 R4 1.82167 -0.00000 0.00000 -0.00001 -0.00001 1.82166 A1 1.81762 -0.00014 0.00000 0.00009 0.00009 1.81771 A2 2.13299 0.00029 0.00000 -0.01043 -0.01042 2.12257 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016684 0.001800 NO RMS Displacement 0.009202 0.001200 NO Predicted change in Energy=-6.166829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101897 -0.000000 -3.280848 2 8 0 -0.235951 -0.000000 4.069930 3 1 0 0.534117 0.000000 3.490057 4 1 0 -0.986451 0.000000 3.464943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.352000 0.000000 3 H 6.800711 0.963981 0.000000 4 H 6.803538 0.963980 1.520775 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.6431572 0.8000960 0.7986225 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5651416470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5645529792 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003605 -0.000000 -0.000708 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768192571 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011942 0.000000000 0.000651108 2 8 0.000006741 0.000000000 -0.000649379 3 1 0.000004939 -0.000000000 -0.000002052 4 1 0.000000262 -0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651108 RMS 0.000265495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504061 RMS 0.000216552 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= -6.18D-06 DEPred=-6.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4120D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11738 R2 -0.05415 0.07534 R3 0.23774 -0.11150 0.88029 R4 -0.03593 0.01930 0.02258 0.56124 A1 0.00634 -0.00563 0.04578 -0.00239 0.16136 A2 -0.16896 0.14741 -0.37858 0.02225 -0.01596 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38154 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01588 0.15881 0.56101 1.08803 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.89327 -0.00050 -0.00000 0.00000 0.00000 13.89327 R2 12.85148 -0.00015 0.00000 0.00003 0.00003 12.85151 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 1.81771 0.00000 0.00000 -0.00000 -0.00000 1.81771 A2 2.12257 -0.00021 -0.00000 -0.00002 -0.00002 2.12254 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 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.063577D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.352 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8007 -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) 104.147 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.614 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982546 RMS(Int)= 0.00475561 Iteration 2 RMS(Cart)= 0.00002380 RMS(Int)= 0.00475555 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475555 Iteration 1 RMS(Cart)= 0.00222297 RMS(Int)= 0.00107684 Iteration 2 RMS(Cart)= 0.00050336 RMS(Int)= 0.00116739 Iteration 3 RMS(Cart)= 0.00011403 RMS(Int)= 0.00121049 Iteration 4 RMS(Cart)= 0.00002583 RMS(Int)= 0.00122122 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122370 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122427 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099513 -0.000000 -3.290929 2 8 0 -0.233304 -0.000000 4.073855 3 1 0 0.532703 0.000000 3.484436 4 1 0 -0.990067 0.000000 3.476720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.366000 0.000000 3 H 6.804797 0.966531 0.000000 4 H 6.825992 0.963982 1.522789 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5459880 0.7970491 0.7955831 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5293382468 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5287497592 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003949 -0.000000 -0.009362 Rot= 1.000000 -0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768169213 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012686 0.000000000 0.000646947 2 8 0.002009349 0.000000000 -0.002071481 3 1 -0.002044899 -0.000000000 0.001485794 4 1 0.000048235 -0.000000000 -0.000061260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071481 RMS 0.001123332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393178 RMS 0.000972695 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 0.11738 R2 -0.05415 0.07534 R3 0.23774 -0.11150 0.88029 R4 -0.03593 0.01930 0.02258 0.56124 A1 0.00634 -0.00563 0.04578 -0.00239 0.16136 A2 -0.16896 0.14741 -0.37858 0.02225 -0.01596 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38154 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01596 0.15881 0.56102 1.08970 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23575862D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923347 RMS(Int)= 0.00005122 Iteration 2 RMS(Cart)= 0.00004908 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.91972 -0.00086 0.00000 0.00000 -0.00000 13.91972 R2 12.85920 0.00021 0.00000 0.01806 0.01807 12.87727 R3 1.82648 -0.00239 0.00000 -0.00483 -0.00483 1.82165 R4 1.82166 0.00000 0.00000 -0.00001 -0.00001 1.82165 A1 1.81771 -0.00014 0.00000 0.00009 0.00009 1.81779 A2 2.13360 0.00029 0.00000 -0.01046 -0.01045 2.12315 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016728 0.001800 NO RMS Displacement 0.009227 0.001200 NO Predicted change in Energy=-6.175792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101625 -0.000000 -3.291363 2 8 0 -0.235893 -0.000000 4.073413 3 1 0 0.533979 0.000000 3.493288 4 1 0 -0.986642 0.000000 3.468744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.366000 0.000000 3 H 6.814358 0.963975 0.000000 4 H 6.817792 0.963976 1.520819 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.6187627 0.7970322 0.7955698 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5411586217 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5405701409 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003613 -0.000000 -0.000707 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768175401 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011896 0.000000000 0.000646602 2 8 0.000005200 0.000000000 -0.000644272 3 1 0.000006495 -0.000000000 -0.000002648 4 1 0.000000201 -0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646602 RMS 0.000263533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500564 RMS 0.000215063 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= -6.19D-06 DEPred=-6.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 5.0454D-01 6.4276D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11753 R2 -0.05427 0.07542 R3 0.23837 -0.11191 0.88221 R4 -0.03593 0.01930 0.02259 0.56124 A1 0.00637 -0.00565 0.04587 -0.00239 0.16136 A2 -0.16920 0.14760 -0.37966 0.02225 -0.01603 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38192 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01585 0.15881 0.56101 1.09059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.91972 -0.00050 -0.00000 0.00000 0.00000 13.91972 R2 12.87727 -0.00015 0.00000 0.00004 0.00004 12.87731 R3 1.82165 -0.00008 -0.00000 0.00000 -0.00000 1.82165 R4 1.82165 -0.00000 -0.00000 -0.00000 -0.00000 1.82165 A1 1.81779 0.00000 0.00000 -0.00000 -0.00000 1.81779 A2 2.12315 -0.00021 -0.00000 -0.00003 -0.00003 2.12312 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 0.000038 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.094113D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.366 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8144 -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) 104.1519 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6473 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982581 RMS(Int)= 0.00475598 Iteration 2 RMS(Cart)= 0.00002380 RMS(Int)= 0.00475592 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475592 Iteration 1 RMS(Cart)= 0.00222340 RMS(Int)= 0.00107709 Iteration 2 RMS(Cart)= 0.00050354 RMS(Int)= 0.00116768 Iteration 3 RMS(Cart)= 0.00011409 RMS(Int)= 0.00121079 Iteration 4 RMS(Cart)= 0.00002585 RMS(Int)= 0.00122153 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122402 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122458 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099246 -0.000000 -3.301445 2 8 0 -0.233247 -0.000000 4.077338 3 1 0 0.532564 0.000000 3.487670 4 1 0 -0.990253 0.000000 3.480519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.380000 0.000000 3 H 6.818451 0.966527 0.000000 4 H 6.840243 0.963977 1.522834 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.5230980 0.7940027 0.7925478 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5054392438 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5048509406 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003943 0.000000 -0.009363 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768152154 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012645 0.000000000 0.000642475 2 8 0.002008792 0.000000000 -0.002067869 3 1 -0.002044238 -0.000000000 0.001486839 4 1 0.000048091 -0.000000000 -0.000061445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067869 RMS 0.001122495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002392345 RMS 0.000972122 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 0.11753 R2 -0.05427 0.07542 R3 0.23837 -0.11191 0.88221 R4 -0.03593 0.01930 0.02259 0.56124 A1 0.00637 -0.00565 0.04587 -0.00239 0.16136 A2 -0.16920 0.14760 -0.37966 0.02225 -0.01603 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38192 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01593 0.15881 0.56102 1.09226 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23739926D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00926306 RMS(Int)= 0.00005156 Iteration 2 RMS(Cart)= 0.00004940 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.94618 -0.00086 0.00000 0.00000 -0.00000 13.94618 R2 12.88500 0.00022 0.00000 0.01811 0.01812 12.90312 R3 1.82647 -0.00239 0.00000 -0.00484 -0.00483 1.82164 R4 1.82165 0.00000 0.00000 -0.00001 -0.00001 1.82164 A1 1.81780 -0.00014 0.00000 0.00009 0.00009 1.81788 A2 2.13417 0.00029 0.00000 -0.01050 -0.01049 2.12368 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016779 0.001800 NO RMS Displacement 0.009257 0.001200 NO Predicted change in Energy=-6.183981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101361 -0.000000 -3.301878 2 8 0 -0.235848 -0.000000 4.076897 3 1 0 0.533850 0.000000 3.496549 4 1 0 -0.986822 0.000000 3.472514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.380000 0.000000 3 H 6.828038 0.963970 0.000000 4 H 6.832015 0.963971 1.520862 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5944131 0.7939859 0.7925347 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.5172673408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.5166790445 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003623 -0.000000 -0.000706 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768158350 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011847 0.000000000 0.000642130 2 8 0.000003798 0.000000000 -0.000639256 3 1 0.000007904 -0.000000000 -0.000003188 4 1 0.000000146 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642130 RMS 0.000261599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000497095 RMS 0.000213585 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= -6.20D-06 DEPred=-6.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4457D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11771 R2 -0.05441 0.07552 R3 0.23914 -0.11240 0.88461 R4 -0.03593 0.01930 0.02260 0.56124 A1 0.00641 -0.00568 0.04599 -0.00239 0.16137 A2 -0.16949 0.14783 -0.38095 0.02225 -0.01610 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38237 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01582 0.15881 0.56101 1.09373 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 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 13.94618 -0.00050 -0.00000 0.00000 0.00000 13.94618 R2 12.90312 -0.00014 0.00000 0.00005 0.00005 12.90317 R3 1.82164 -0.00008 -0.00000 0.00000 -0.00000 1.82164 R4 1.82164 -0.00000 -0.00000 -0.00000 -0.00000 1.82164 A1 1.81788 0.00000 0.00000 0.00000 0.00000 1.81788 A2 2.12368 -0.00021 -0.00000 -0.00003 -0.00003 2.12365 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 0.000047 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-7.325428D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.38 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.828 -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) 104.1569 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.6781 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982620 RMS(Int)= 0.00475631 Iteration 2 RMS(Cart)= 0.00002381 RMS(Int)= 0.00475624 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475624 Iteration 1 RMS(Cart)= 0.00222379 RMS(Int)= 0.00107731 Iteration 2 RMS(Cart)= 0.00050369 RMS(Int)= 0.00116792 Iteration 3 RMS(Cart)= 0.00011414 RMS(Int)= 0.00121106 Iteration 4 RMS(Cart)= 0.00002587 RMS(Int)= 0.00122181 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122429 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122486 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098987 -0.000000 -3.311961 2 8 0 -0.233203 -0.000000 4.080821 3 1 0 0.532436 0.000000 3.490934 4 1 0 -0.990428 0.000000 3.484288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.394000 0.000000 3 H 6.832136 0.966524 0.000000 4 H 6.854463 0.963972 1.522878 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5001094 0.7909738 0.7895298 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4816323851 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4810442636 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003938 0.000000 -0.009365 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768135213 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012603 0.000000000 0.000638046 2 8 0.002008272 0.000000000 -0.002064162 3 1 -0.002043624 -0.000000000 0.001487744 4 1 0.000047955 -0.000000000 -0.000061627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064162 RMS 0.001121645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391506 RMS 0.000971545 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 0.11771 R2 -0.05441 0.07552 R3 0.23914 -0.11240 0.88461 R4 -0.03593 0.01930 0.02260 0.56124 A1 0.00641 -0.00568 0.04599 -0.00239 0.16137 A2 -0.16949 0.14783 -0.38095 0.02225 -0.01610 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38237 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01590 0.15881 0.56102 1.09540 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23886754D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00929606 RMS(Int)= 0.00005195 Iteration 2 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.97263 -0.00086 0.00000 0.00000 -0.00000 13.97263 R2 12.91087 0.00022 0.00000 0.01817 0.01817 12.92904 R3 1.82647 -0.00239 0.00000 -0.00484 -0.00483 1.82163 R4 1.82164 0.00000 0.00000 -0.00001 -0.00001 1.82163 A1 1.81788 -0.00014 0.00000 0.00008 0.00008 1.81797 A2 2.13471 0.00030 0.00000 -0.01054 -0.01053 2.12418 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016835 0.001800 NO RMS Displacement 0.009290 0.001200 NO Predicted change in Energy=-6.191305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.101106 0.000000 -3.312393 2 8 0 -0.235818 0.000000 4.080380 3 1 0 0.533732 -0.000000 3.499843 4 1 0 -0.986990 -0.000000 3.476252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.394000 0.000000 3 H 6.841753 0.963965 0.000000 4 H 6.846202 0.963966 1.520905 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5700853 0.7909571 0.7895168 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4934671838 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4928790691 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003635 0.000000 -0.000704 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768141417 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011795 -0.000000000 0.000637700 2 8 0.000002549 -0.000000000 -0.000634343 3 1 0.000009150 0.000000000 -0.000003668 4 1 0.000000096 0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637700 RMS 0.000259695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000493659 RMS 0.000212121 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= -6.20D-06 DEPred=-6.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4660D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11792 R2 -0.05456 0.07562 R3 0.24001 -0.11295 0.88743 R4 -0.03593 0.01930 0.02261 0.56124 A1 0.00646 -0.00571 0.04613 -0.00239 0.16137 A2 -0.16982 0.14809 -0.38245 0.02224 -0.01618 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38288 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01577 0.15881 0.56101 1.09737 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 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 13.97263 -0.00049 -0.00000 0.00000 0.00000 13.97263 R2 12.92904 -0.00014 0.00000 0.00005 0.00006 12.92910 R3 1.82163 -0.00008 -0.00000 0.00000 -0.00000 1.82163 R4 1.82163 -0.00000 -0.00000 -0.00000 -0.00000 1.82163 A1 1.81797 0.00000 0.00000 0.00000 0.00000 1.81797 A2 2.12418 -0.00021 -0.00000 -0.00004 -0.00004 2.12414 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 0.000054 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-5.485151D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.394 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8418 -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) 104.1618 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7063 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982664 RMS(Int)= 0.00475658 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00475652 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475652 Iteration 1 RMS(Cart)= 0.00222414 RMS(Int)= 0.00107750 Iteration 2 RMS(Cart)= 0.00050383 RMS(Int)= 0.00116813 Iteration 3 RMS(Cart)= 0.00011418 RMS(Int)= 0.00121128 Iteration 4 RMS(Cart)= 0.00002588 RMS(Int)= 0.00122204 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122452 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122509 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098736 0.000000 -3.322477 2 8 0 -0.233172 0.000000 4.084303 3 1 0 0.532318 -0.000000 3.494231 4 1 0 -0.990592 -0.000000 3.488024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.408000 0.000000 3 H 6.845856 0.966520 0.000000 4 H 6.868648 0.963967 1.522923 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4769875 0.7879621 0.7865291 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4579171372 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4573291948 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003933 0.000000 -0.009366 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768118389 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012557 -0.000000000 0.000633664 2 8 0.002007792 -0.000000000 -0.002060357 3 1 -0.002043064 0.000000000 0.001488500 4 1 0.000047829 0.000000000 -0.000061807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060357 RMS 0.001120782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390664 RMS 0.000970964 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 0.11792 R2 -0.05456 0.07562 R3 0.24001 -0.11295 0.88743 R4 -0.03593 0.01930 0.02261 0.56124 A1 0.00646 -0.00571 0.04613 -0.00239 0.16137 A2 -0.16982 0.14809 -0.38245 0.02224 -0.01618 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38288 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01585 0.15881 0.56102 1.09904 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24014752D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00933184 RMS(Int)= 0.00005237 Iteration 2 RMS(Cart)= 0.00005016 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 13.99909 -0.00085 0.00000 0.00000 -0.00000 13.99909 R2 12.93679 0.00022 0.00000 0.01823 0.01823 12.95503 R3 1.82646 -0.00239 0.00000 -0.00484 -0.00484 1.82162 R4 1.82163 0.00000 0.00000 -0.00001 -0.00001 1.82162 A1 1.81797 -0.00014 0.00000 0.00008 0.00008 1.81805 A2 2.13519 0.00030 0.00000 -0.01058 -0.01057 2.12462 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016897 0.001800 NO RMS Displacement 0.009325 0.001200 NO Predicted change in Energy=-6.197682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100859 0.000000 -3.322908 2 8 0 -0.235802 0.000000 4.083863 3 1 0 0.533625 -0.000000 3.503173 4 1 0 -0.987146 -0.000000 3.479954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.408000 0.000000 3 H 6.855505 0.963960 0.000000 4 H 6.860353 0.963962 1.520948 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.5457616 0.7879456 0.7865161 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4697575572 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4691696215 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003648 -0.000000 -0.000703 Rot= 1.000000 -0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768124600 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011738 -0.000000000 0.000633318 2 8 0.000001463 -0.000000000 -0.000629547 3 1 0.000010223 0.000000000 -0.000004081 4 1 0.000000053 0.000000000 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633318 RMS 0.000257825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490262 RMS 0.000210674 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= -6.21D-06 DEPred=-6.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 5.0454D-01 6.4880D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11815 R2 -0.05473 0.07573 R3 0.24099 -0.11355 0.89062 R4 -0.03592 0.01929 0.02264 0.56124 A1 0.00652 -0.00574 0.04629 -0.00238 0.16138 A2 -0.17018 0.14837 -0.38410 0.02224 -0.01628 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38346 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01572 0.15881 0.56101 1.10144 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 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 13.99909 -0.00049 -0.00000 0.00000 0.00000 13.99909 R2 12.95503 -0.00014 0.00000 0.00006 0.00006 12.95509 R3 1.82162 -0.00008 -0.00000 0.00000 -0.00000 1.82162 R4 1.82162 -0.00000 -0.00000 -0.00000 -0.00000 1.82162 A1 1.81805 0.00000 0.00000 0.00000 0.00000 1.81805 A2 2.12462 -0.00021 -0.00000 -0.00004 -0.00004 2.12457 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 0.000060 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-3.680137D-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) 6.8555 -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) 104.1667 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7316 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982712 RMS(Int)= 0.00475680 Iteration 2 RMS(Cart)= 0.00002383 RMS(Int)= 0.00475674 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475674 Iteration 1 RMS(Cart)= 0.00222445 RMS(Int)= 0.00107765 Iteration 2 RMS(Cart)= 0.00050395 RMS(Int)= 0.00116830 Iteration 3 RMS(Cart)= 0.00011422 RMS(Int)= 0.00121146 Iteration 4 RMS(Cart)= 0.00002589 RMS(Int)= 0.00122222 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122471 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122528 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098495 0.000000 -3.332992 2 8 0 -0.233157 0.000000 4.087786 3 1 0 0.532212 -0.000000 3.497563 4 1 0 -0.990743 -0.000000 3.491726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.422000 0.000000 3 H 6.859612 0.966516 0.000000 4 H 6.882796 0.963963 1.522967 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.4537084 0.7849676 0.7835454 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4342929942 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4337052283 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003928 0.000000 -0.009367 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768101682 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012509 -0.000000000 0.000629338 2 8 0.002007354 -0.000000000 -0.002056450 3 1 -0.002042558 0.000000000 0.001489095 4 1 0.000047713 0.000000000 -0.000061983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002056450 RMS 0.001119905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002389815 RMS 0.000970378 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 0.11815 R2 -0.05473 0.07573 R3 0.24099 -0.11355 0.89062 R4 -0.03592 0.01929 0.02264 0.56124 A1 0.00652 -0.00574 0.04629 -0.00238 0.16138 A2 -0.17018 0.14837 -0.38410 0.02224 -0.01628 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38346 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01580 0.15881 0.56102 1.10312 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24122455D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00936975 RMS(Int)= 0.00005282 Iteration 2 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Iteration 1 RMS(Cart)= 0.00000196 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 14.02555 -0.00085 0.00000 0.00000 -0.00000 14.02555 R2 12.96279 0.00022 0.00000 0.01829 0.01830 12.98109 R3 1.82645 -0.00239 0.00000 -0.00484 -0.00484 1.82161 R4 1.82163 0.00000 0.00000 -0.00001 -0.00001 1.82162 A1 1.81805 -0.00014 0.00000 0.00008 0.00008 1.81814 A2 2.13563 0.00030 0.00000 -0.01063 -0.01062 2.12501 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.016962 0.001800 NO RMS Displacement 0.009363 0.001200 NO Predicted change in Energy=-6.203042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100623 0.000000 -3.333423 2 8 0 -0.235803 0.000000 4.087346 3 1 0 0.533531 -0.000000 3.506539 4 1 0 -0.987288 -0.000000 3.483621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.422000 0.000000 3 H 6.869296 0.963956 0.000000 4 H 6.874464 0.963957 1.520991 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.5214299 0.7849512 0.7835326 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4461379136 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4455501542 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003662 0.000000 -0.000702 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768107898 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011678 -0.000000000 0.000628990 2 8 0.000000541 -0.000000000 -0.000624874 3 1 0.000011122 0.000000000 -0.000004424 4 1 0.000000015 0.000000000 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628990 RMS 0.000255991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486910 RMS 0.000209244 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= -6.22D-06 DEPred=-6.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0454D-01 6.5114D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11839 R2 -0.05491 0.07584 R3 0.24204 -0.11419 0.89411 R4 -0.03592 0.01929 0.02267 0.56124 A1 0.00658 -0.00577 0.04647 -0.00238 0.16139 A2 -0.17057 0.14867 -0.38589 0.02223 -0.01638 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38407 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01567 0.15880 0.56102 1.10587 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00017. Iteration 1 RMS(Cart)= 0.00003894 RMS(Int)= 0.00000000 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 14.02555 -0.00049 -0.00000 0.00000 0.00000 14.02555 R2 12.98109 -0.00014 0.00000 0.00007 0.00007 12.98116 R3 1.82161 -0.00008 -0.00000 0.00000 -0.00000 1.82161 R4 1.82162 -0.00000 -0.00000 -0.00000 -0.00000 1.82161 A1 1.81814 0.00000 0.00000 0.00000 0.00000 1.81814 A2 2.12501 -0.00021 -0.00000 -0.00005 -0.00005 2.12496 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 0.000066 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.999858D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.422 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8693 -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) 104.1715 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.754 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982764 RMS(Int)= 0.00475697 Iteration 2 RMS(Cart)= 0.00002383 RMS(Int)= 0.00475691 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475691 Iteration 1 RMS(Cart)= 0.00222473 RMS(Int)= 0.00107776 Iteration 2 RMS(Cart)= 0.00050405 RMS(Int)= 0.00116843 Iteration 3 RMS(Cart)= 0.00011425 RMS(Int)= 0.00121160 Iteration 4 RMS(Cart)= 0.00002590 RMS(Int)= 0.00122236 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122485 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122542 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098262 0.000000 -3.343508 2 8 0 -0.233157 0.000000 4.091268 3 1 0 0.532119 -0.000000 3.500930 4 1 0 -0.990882 -0.000000 3.495392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.436000 0.000000 3 H 6.873407 0.966512 0.000000 4 H 6.896906 0.963959 1.523010 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4302589 0.7819902 0.7805786 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4107594964 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4101719043 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003924 -0.000000 -0.009368 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768085090 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012457 -0.000000000 0.000625071 2 8 0.002006947 -0.000000000 -0.002052435 3 1 -0.002042096 0.000000000 0.001489517 4 1 0.000047606 0.000000000 -0.000062153 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052435 RMS 0.001119008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388948 RMS 0.000969782 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 0.11839 R2 -0.05491 0.07584 R3 0.24204 -0.11419 0.89411 R4 -0.03592 0.01929 0.02267 0.56124 A1 0.00658 -0.00577 0.04647 -0.00238 0.16139 A2 -0.17057 0.14867 -0.38589 0.02223 -0.01638 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38407 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01575 0.15881 0.56102 1.10756 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24208381D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00940918 RMS(Int)= 0.00005329 Iteration 2 RMS(Cart)= 0.00005102 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.05200 -0.00085 0.00000 0.00000 -0.00000 14.05200 R2 12.98886 0.00022 0.00000 0.01836 0.01837 13.00722 R3 1.82644 -0.00239 0.00000 -0.00484 -0.00484 1.82160 R4 1.82162 0.00000 0.00000 -0.00001 -0.00001 1.82161 A1 1.81814 -0.00014 0.00000 0.00008 0.00008 1.81822 A2 2.13601 0.00030 0.00000 -0.01068 -0.01067 2.12535 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.017029 0.001800 NO RMS Displacement 0.009402 0.001200 NO Predicted change in Energy=-6.207311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100395 0.000000 -3.343938 2 8 0 -0.235819 0.000000 4.090828 3 1 0 0.533449 -0.000000 3.509942 4 1 0 -0.987416 -0.000000 3.487250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.436000 0.000000 3 H 6.883127 0.963951 0.000000 4 H 6.888537 0.963953 1.521034 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4970826 0.7819739 0.7805659 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.4226077744 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.4220201888 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003677 -0.000000 -0.000701 Rot= 1.000000 -0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768091311 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011615 -0.000000000 0.000624716 2 8 -0.000000226 -0.000000000 -0.000620324 3 1 0.000011858 0.000000000 -0.000004697 4 1 -0.000000017 0.000000000 0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624716 RMS 0.000254193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483606 RMS 0.000207834 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 5.0454D-01 6.5358D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11864 R2 -0.05510 0.07596 R3 0.24315 -0.11487 0.89786 R4 -0.03591 0.01928 0.02271 0.56124 A1 0.00664 -0.00581 0.04666 -0.00238 0.16140 A2 -0.17099 0.14898 -0.38779 0.02222 -0.01649 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38472 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01560 0.15880 0.56102 1.11061 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 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 14.05200 -0.00048 -0.00000 0.00000 0.00000 14.05200 R2 13.00722 -0.00014 0.00000 0.00007 0.00007 13.00730 R3 1.82160 -0.00008 -0.00000 0.00000 -0.00000 1.82160 R4 1.82161 -0.00000 -0.00000 -0.00000 -0.00000 1.82161 A1 1.81822 0.00000 0.00000 0.00000 0.00000 1.81822 A2 2.12535 -0.00021 -0.00000 -0.00005 -0.00005 2.12529 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 0.000071 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-4.926963D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.436 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.8831 -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) 104.1764 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7734 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982822 RMS(Int)= 0.00475708 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00475701 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475701 Iteration 1 RMS(Cart)= 0.00222496 RMS(Int)= 0.00107784 Iteration 2 RMS(Cart)= 0.00050412 RMS(Int)= 0.00116851 Iteration 3 RMS(Cart)= 0.00011427 RMS(Int)= 0.00121169 Iteration 4 RMS(Cart)= 0.00002591 RMS(Int)= 0.00122245 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122494 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122551 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098040 0.000000 -3.354024 2 8 0 -0.233172 0.000000 4.094751 3 1 0 0.532037 -0.000000 3.504335 4 1 0 -0.991007 -0.000000 3.499020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.450000 0.000000 3 H 6.887240 0.966508 0.000000 4 H 6.910977 0.963954 1.523054 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4066348 0.7790297 0.7776287 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3873162632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3867288425 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003919 -0.000000 -0.009369 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768068612 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012402 -0.000000000 0.000620862 2 8 0.002006548 -0.000000000 -0.002048302 3 1 -0.002041652 0.000000000 0.001489749 4 1 0.000047506 0.000000000 -0.000062309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048302 RMS 0.001118080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388034 RMS 0.000969164 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 0.11864 R2 -0.05510 0.07596 R3 0.24315 -0.11487 0.89786 R4 -0.03591 0.01928 0.02271 0.56124 A1 0.00664 -0.00581 0.04666 -0.00238 0.16140 A2 -0.17099 0.14898 -0.38779 0.02222 -0.01649 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38472 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01569 0.15881 0.56102 1.11229 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24270807D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00944966 RMS(Int)= 0.00005378 Iteration 2 RMS(Cart)= 0.00005147 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.07846 -0.00084 0.00000 0.00000 -0.00000 14.07846 R2 13.01500 0.00022 0.00000 0.01843 0.01844 13.03344 R3 1.82643 -0.00239 0.00000 -0.00484 -0.00484 1.82160 R4 1.82161 0.00000 0.00000 -0.00001 -0.00001 1.82160 A1 1.81822 -0.00014 0.00000 0.00008 0.00008 1.81831 A2 2.13635 0.00030 0.00000 -0.01073 -0.01072 2.12563 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.017099 0.001800 NO RMS Displacement 0.009443 0.001200 NO Predicted change in Energy=-6.210403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.100178 -0.000000 -3.354453 2 8 0 -0.235852 0.000000 4.094311 3 1 0 0.533379 -0.000000 3.513383 4 1 0 -0.987531 -0.000000 3.490841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.450000 0.000000 3 H 6.896998 0.963947 0.000000 4 H 6.902569 0.963949 1.521077 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4727131 0.7790135 0.7776160 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3991667581 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3985793438 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003692 -0.000000 -0.000700 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768074836 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011547 -0.000000000 0.000620495 2 8 -0.000000867 -0.000000000 -0.000615880 3 1 0.000012458 0.000000000 -0.000004913 4 1 -0.000000044 0.000000000 0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620495 RMS 0.000252428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480351 RMS 0.000206442 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5609D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11891 R2 -0.05529 0.07608 R3 0.24431 -0.11557 0.90183 R4 -0.03591 0.01927 0.02275 0.56124 A1 0.00671 -0.00584 0.04687 -0.00238 0.16141 A2 -0.17141 0.14931 -0.38977 0.02222 -0.01660 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38539 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01554 0.15880 0.56102 1.11559 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.00004458 RMS(Int)= 0.00000000 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 14.07846 -0.00048 -0.00000 0.00000 0.00000 14.07846 R2 13.03344 -0.00014 0.00000 0.00007 0.00008 13.03352 R3 1.82160 -0.00007 -0.00000 0.00000 -0.00000 1.82159 R4 1.82160 -0.00000 -0.00000 -0.00000 -0.00000 1.82160 A1 1.81831 0.00000 0.00000 0.00000 0.00000 1.81831 A2 2.12563 -0.00021 -0.00000 -0.00005 -0.00005 2.12558 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 0.000075 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-8.691709D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.45 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.897 -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) 104.1812 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7897 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982884 RMS(Int)= 0.00475713 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00475706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475706 Iteration 1 RMS(Cart)= 0.00222514 RMS(Int)= 0.00107787 Iteration 2 RMS(Cart)= 0.00050418 RMS(Int)= 0.00116855 Iteration 3 RMS(Cart)= 0.00011429 RMS(Int)= 0.00121173 Iteration 4 RMS(Cart)= 0.00002591 RMS(Int)= 0.00122249 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122498 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122555 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097827 -0.000000 -3.364539 2 8 0 -0.233205 -0.000000 4.098233 3 1 0 0.531969 0.000000 3.507777 4 1 0 -0.991119 -0.000000 3.502611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.464000 0.000000 3 H 6.901114 0.966503 0.000000 4 H 6.925007 0.963950 1.523097 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3828339 0.7760860 0.7746955 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3639629510 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3633756992 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003915 -0.000000 -0.009370 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768052247 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012344 0.000000000 0.000616703 2 8 0.002006125 0.000000000 -0.002044034 3 1 -0.002041190 -0.000000000 0.001489775 4 1 0.000047408 -0.000000000 -0.000062444 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044034 RMS 0.001117106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002387039 RMS 0.000968511 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 0.11891 R2 -0.05529 0.07608 R3 0.24431 -0.11557 0.90183 R4 -0.03591 0.01927 0.02275 0.56124 A1 0.00671 -0.00584 0.04687 -0.00238 0.16141 A2 -0.17141 0.14931 -0.38977 0.02222 -0.01660 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38539 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01562 0.15881 0.56102 1.11728 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24307554D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949078 RMS(Int)= 0.00005427 Iteration 2 RMS(Cart)= 0.00005193 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000099 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 14.10492 -0.00084 0.00000 0.00000 -0.00000 14.10492 R2 13.04122 0.00022 0.00000 0.01850 0.01851 13.05973 R3 1.82643 -0.00239 0.00000 -0.00484 -0.00484 1.82159 R4 1.82160 0.00000 0.00000 -0.00001 -0.00001 1.82159 A1 1.81831 -0.00014 0.00000 0.00008 0.00008 1.81839 A2 2.13663 0.00030 0.00000 -0.01078 -0.01077 2.12586 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.017169 0.001800 NO RMS Displacement 0.009484 0.001200 NO Predicted change in Energy=-6.212210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099971 -0.000000 -3.364969 2 8 0 -0.235901 0.000000 4.097793 3 1 0 0.533322 -0.000000 3.516863 4 1 0 -0.987632 -0.000000 3.494395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.464000 0.000000 3 H 6.910909 0.963942 0.000000 4 H 6.916560 0.963945 1.521120 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4483051 0.7760699 0.7746829 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3758145021 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3752272566 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003708 0.000000 -0.000699 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768058472 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011476 -0.000000000 0.000616345 2 8 -0.000001414 -0.000000000 -0.000611508 3 1 0.000012943 0.000000000 -0.000005127 4 1 -0.000000053 0.000000000 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616345 RMS 0.000250691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000477135 RMS 0.000205066 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= -6.23D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5864D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11918 R2 -0.05549 0.07621 R3 0.24551 -0.11629 0.90597 R4 -0.03590 0.01927 0.02279 0.56124 A1 0.00677 -0.00588 0.04708 -0.00237 0.16142 A2 -0.17185 0.14964 -0.39182 0.02221 -0.01672 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38609 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01547 0.15880 0.56102 1.12075 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00004625 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 14.10492 -0.00048 -0.00000 0.00000 0.00000 14.10492 R2 13.05973 -0.00014 0.00001 0.00008 0.00008 13.05981 R3 1.82159 -0.00007 -0.00000 0.00000 -0.00000 1.82159 R4 1.82159 -0.00000 -0.00000 -0.00000 -0.00000 1.82159 A1 1.81839 0.00000 0.00000 0.00000 0.00000 1.81839 A2 2.12586 -0.00021 -0.00000 -0.00005 -0.00006 2.12581 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 0.000078 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.812353D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.464 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9109 -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) 104.186 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8029 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00982951 RMS(Int)= 0.00475712 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00475706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475706 Iteration 1 RMS(Cart)= 0.00222529 RMS(Int)= 0.00107786 Iteration 2 RMS(Cart)= 0.00050421 RMS(Int)= 0.00116854 Iteration 3 RMS(Cart)= 0.00011429 RMS(Int)= 0.00121172 Iteration 4 RMS(Cart)= 0.00002591 RMS(Int)= 0.00122249 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122498 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122554 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097624 -0.000000 -3.375055 2 8 0 -0.233253 0.000000 4.101715 3 1 0 0.531913 0.000000 3.511257 4 1 0 -0.991218 -0.000000 3.506165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.478000 0.000000 3 H 6.915028 0.966499 0.000000 4 H 6.938998 0.963946 1.523140 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3588127 0.7731589 0.7717788 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3406985455 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3401114601 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003912 -0.000000 -0.009370 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768035992 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012282 -0.000000000 0.000612598 2 8 0.002005774 -0.000000000 -0.002039697 3 1 -0.002040799 0.000000000 0.001489650 4 1 0.000047307 0.000000000 -0.000062551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040799 RMS 0.001116131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386064 RMS 0.000967861 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 0.11918 R2 -0.05549 0.07621 R3 0.24551 -0.11629 0.90597 R4 -0.03590 0.01927 0.02279 0.56124 A1 0.00677 -0.00588 0.04708 -0.00237 0.16142 A2 -0.17185 0.14964 -0.39182 0.02221 -0.01672 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38609 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01555 0.15881 0.56102 1.12244 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24315467D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953131 RMS(Int)= 0.00005476 Iteration 2 RMS(Cart)= 0.00005238 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000209 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 14.13137 -0.00084 0.00000 0.00000 -0.00000 14.13137 R2 13.06751 0.00022 0.00000 0.01857 0.01858 13.08609 R3 1.82642 -0.00239 0.00000 -0.00484 -0.00484 1.82158 R4 1.82159 0.00000 0.00000 -0.00001 -0.00001 1.82158 A1 1.81839 -0.00014 0.00000 0.00008 0.00008 1.81847 A2 2.13686 0.00030 0.00000 -0.01083 -0.01082 2.12604 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017239 0.001800 NO RMS Displacement 0.009524 0.001200 NO Predicted change in Energy=-6.212576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099773 -0.000000 -3.375484 2 8 0 -0.235966 -0.000000 4.101275 3 1 0 0.533277 0.000000 3.520380 4 1 0 -0.987720 0.000000 3.497911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.478000 0.000000 3 H 6.924860 0.963938 0.000000 4 H 6.930513 0.963941 1.521163 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.4237835 0.7731429 0.7717663 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3525496112 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3519625321 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003723 -0.000000 -0.000699 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768042217 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011403 0.000000000 0.000612285 2 8 -0.000001701 0.000000000 -0.000607308 3 1 0.000013145 -0.000000000 -0.000005262 4 1 -0.000000040 -0.000000000 0.000000285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612285 RMS 0.000249006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473977 RMS 0.000203712 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= -6.23D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6116D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11946 R2 -0.05569 0.07633 R3 0.24671 -0.11701 0.91017 R4 -0.03589 0.01926 0.02284 0.56124 A1 0.00684 -0.00592 0.04728 -0.00237 0.16143 A2 -0.17229 0.14998 -0.39387 0.02220 -0.01684 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38678 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01540 0.15880 0.56102 1.12596 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00004640 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 14.13137 -0.00047 -0.00000 0.00000 0.00000 14.13137 R2 13.08609 -0.00014 0.00000 0.00008 0.00008 13.08617 R3 1.82158 -0.00007 -0.00000 0.00000 -0.00000 1.82158 R4 1.82158 -0.00000 -0.00000 -0.00000 -0.00000 1.82158 A1 1.81847 0.00000 0.00000 -0.00000 -0.00000 1.81847 A2 2.12604 -0.00020 -0.00000 -0.00005 -0.00006 2.12598 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 0.000078 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.911941D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.478 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9249 -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) 104.1908 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8132 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983023 RMS(Int)= 0.00475706 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00475699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475699 Iteration 1 RMS(Cart)= 0.00222539 RMS(Int)= 0.00107782 Iteration 2 RMS(Cart)= 0.00050422 RMS(Int)= 0.00116849 Iteration 3 RMS(Cart)= 0.00011429 RMS(Int)= 0.00121167 Iteration 4 RMS(Cart)= 0.00002591 RMS(Int)= 0.00122243 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122492 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122549 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097430 -0.000000 -3.385570 2 8 0 -0.233316 -0.000000 4.105197 3 1 0 0.531869 0.000000 3.514772 4 1 0 -0.991305 -0.000000 3.509683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.492000 0.000000 3 H 6.928978 0.966494 0.000000 4 H 6.952951 0.963942 1.523183 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3345022 0.7702484 0.7688785 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3175216718 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3169347505 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003909 0.000000 -0.009370 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768019844 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012218 0.000000000 0.000608590 2 8 0.002005648 0.000000000 -0.002035373 3 1 -0.002040651 -0.000000000 0.001489446 4 1 0.000047222 -0.000000000 -0.000062663 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040651 RMS 0.001115226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385283 RMS 0.000967283 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 0.11946 R2 -0.05569 0.07633 R3 0.24671 -0.11701 0.91017 R4 -0.03589 0.01926 0.02284 0.56124 A1 0.00684 -0.00592 0.04728 -0.00237 0.16143 A2 -0.17229 0.14998 -0.39387 0.02220 -0.01684 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38678 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01548 0.15881 0.56103 1.12766 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24300956D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00957015 RMS(Int)= 0.00005523 Iteration 2 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.15783 -0.00083 0.00000 0.00000 -0.00000 14.15783 R2 13.09387 0.00022 0.00000 0.01864 0.01865 13.11252 R3 1.82641 -0.00239 0.00000 -0.00484 -0.00484 1.82157 R4 1.82159 0.00000 0.00000 -0.00001 -0.00001 1.82158 A1 1.81847 -0.00014 0.00000 0.00008 0.00008 1.81856 A2 2.13704 0.00030 0.00000 -0.01088 -0.01087 2.12617 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017306 0.001800 NO RMS Displacement 0.009563 0.001200 NO Predicted change in Energy=-6.211820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099584 0.000000 -3.385999 2 8 0 -0.236046 0.000000 4.104758 3 1 0 0.533244 -0.000000 3.523930 4 1 0 -0.987795 -0.000000 3.501394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.492000 0.000000 3 H 6.938847 0.963934 0.000000 4 H 6.944429 0.963937 1.521206 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3992398 0.7702325 0.7688661 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3293708971 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3287839819 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003738 0.000000 -0.000699 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768026069 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011327 -0.000000000 0.000608306 2 8 -0.000001577 -0.000000000 -0.000603436 3 1 0.000012957 0.000000000 -0.000005177 4 1 -0.000000052 0.000000000 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608306 RMS 0.000247403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470893 RMS 0.000202383 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6356D-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 0.11972 R2 -0.05588 0.07645 R3 0.24789 -0.11771 0.91430 R4 -0.03589 0.01925 0.02288 0.56124 A1 0.00690 -0.00595 0.04749 -0.00237 0.16144 A2 -0.17272 0.15030 -0.39587 0.02219 -0.01695 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38746 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01533 0.15880 0.56102 1.13106 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00004542 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 14.15783 -0.00047 -0.00000 0.00000 0.00000 14.15783 R2 13.11252 -0.00014 0.00000 0.00008 0.00008 13.11260 R3 1.82157 -0.00007 -0.00000 0.00000 -0.00000 1.82157 R4 1.82158 -0.00000 -0.00000 -0.00000 -0.00000 1.82158 A1 1.81856 0.00000 0.00000 0.00000 0.00000 1.81856 A2 2.12617 -0.00020 -0.00000 -0.00005 -0.00006 2.12612 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 0.000077 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.167755D-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) 6.9388 -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) 104.1955 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8208 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983099 RMS(Int)= 0.00475694 Iteration 2 RMS(Cart)= 0.00002387 RMS(Int)= 0.00475688 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475688 Iteration 1 RMS(Cart)= 0.00222546 RMS(Int)= 0.00107774 Iteration 2 RMS(Cart)= 0.00050421 RMS(Int)= 0.00116840 Iteration 3 RMS(Cart)= 0.00011428 RMS(Int)= 0.00121157 Iteration 4 RMS(Cart)= 0.00002591 RMS(Int)= 0.00122234 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122482 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122539 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097245 -0.000000 -3.396085 2 8 0 -0.233394 0.000000 4.108680 3 1 0 0.531837 0.000000 3.518320 4 1 0 -0.991380 -0.000000 3.513168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.506000 0.000000 3 H 6.942964 0.966490 0.000000 4 H 6.966869 0.963938 1.523226 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3098677 0.7673542 0.7659946 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2944316619 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2938449023 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003907 -0.000000 -0.009371 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768003802 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012154 -0.000000000 0.000604704 2 8 0.002005737 -0.000000000 -0.002031057 3 1 -0.002040772 0.000000000 0.001489174 4 1 0.000047190 0.000000000 -0.000062821 ------------------------------------------------------------------- Cartesian Forces: Max 0.002040772 RMS 0.001114396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384710 RMS 0.000966791 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 0.11972 R2 -0.05588 0.07645 R3 0.24789 -0.11771 0.91430 R4 -0.03589 0.01925 0.02288 0.56124 A1 0.00690 -0.00595 0.04749 -0.00237 0.16144 A2 -0.17272 0.15030 -0.39587 0.02219 -0.01695 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38746 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01541 0.15880 0.56103 1.13277 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24283573D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960750 RMS(Int)= 0.00005569 Iteration 2 RMS(Cart)= 0.00005325 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.18428 -0.00083 0.00000 0.00000 -0.00000 14.18428 R2 13.12030 0.00023 0.00000 0.01871 0.01871 13.13901 R3 1.82640 -0.00238 0.00000 -0.00484 -0.00484 1.82156 R4 1.82158 0.00000 0.00000 -0.00001 -0.00001 1.82157 A1 1.81856 -0.00014 0.00000 0.00008 0.00008 1.81864 A2 2.13717 0.00031 0.00000 -0.01092 -0.01091 2.12626 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017370 0.001800 NO RMS Displacement 0.009600 0.001200 NO Predicted change in Energy=-6.210922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099403 -0.000000 -3.396514 2 8 0 -0.236140 -0.000000 4.108240 3 1 0 0.533221 0.000000 3.527512 4 1 0 -0.987859 0.000000 3.504845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.506000 0.000000 3 H 6.952866 0.963930 0.000000 4 H 6.958312 0.963933 1.521249 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3747392 0.7673385 0.7659822 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.3062787967 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.3056920430 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003752 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.768010025 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011250 0.000000000 0.000604410 2 8 -0.000001241 0.000000000 -0.000599766 3 1 0.000012559 -0.000000000 -0.000004993 4 1 -0.000000068 -0.000000000 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604410 RMS 0.000245856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467870 RMS 0.000201079 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6585D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11998 R2 -0.05606 0.07656 R3 0.24902 -0.11838 0.91827 R4 -0.03588 0.01925 0.02293 0.56124 A1 0.00697 -0.00599 0.04771 -0.00237 0.16145 A2 -0.17313 0.15061 -0.39778 0.02218 -0.01706 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38810 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01527 0.15880 0.56102 1.13594 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00023. Iteration 1 RMS(Cart)= 0.00004337 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 14.18428 -0.00047 -0.00000 0.00000 0.00000 14.18428 R2 13.13901 -0.00014 0.00000 0.00007 0.00008 13.13909 R3 1.82156 -0.00007 -0.00000 0.00000 -0.00000 1.82156 R4 1.82157 -0.00000 -0.00000 -0.00000 -0.00000 1.82157 A1 1.81864 0.00000 0.00000 0.00000 0.00000 1.81864 A2 2.12626 -0.00020 -0.00000 -0.00005 -0.00005 2.12621 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 0.000074 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.198448D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.506 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9529 -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) 104.2002 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8258 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983179 RMS(Int)= 0.00475678 Iteration 2 RMS(Cart)= 0.00002388 RMS(Int)= 0.00475671 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475671 Iteration 1 RMS(Cart)= 0.00222549 RMS(Int)= 0.00107763 Iteration 2 RMS(Cart)= 0.00050418 RMS(Int)= 0.00116828 Iteration 3 RMS(Cart)= 0.00011427 RMS(Int)= 0.00121144 Iteration 4 RMS(Cart)= 0.00002590 RMS(Int)= 0.00122220 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122468 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122525 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097067 -0.000000 -3.406601 2 8 0 -0.233485 -0.000000 4.112162 3 1 0 0.531815 0.000000 3.521898 4 1 0 -0.991444 0.000000 3.516622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.520000 0.000000 3 H 6.956981 0.966486 0.000000 4 H 6.980754 0.963935 1.523268 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2850290 0.7644764 0.7631268 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2714284828 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2708418825 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003905 0.000000 -0.009371 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767987861 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012088 0.000000000 0.000600925 2 8 0.002005959 0.000000000 -0.002026731 3 1 -0.002041061 -0.000000000 0.001488808 4 1 0.000047190 -0.000000000 -0.000063002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041061 RMS 0.001113607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384254 RMS 0.000966347 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 0.11998 R2 -0.05606 0.07656 R3 0.24902 -0.11838 0.91827 R4 -0.03588 0.01925 0.02293 0.56124 A1 0.00697 -0.00599 0.04771 -0.00237 0.16145 A2 -0.17313 0.15061 -0.39778 0.02218 -0.01706 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38810 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01535 0.15880 0.56103 1.13766 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24253410D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964193 RMS(Int)= 0.00005611 Iteration 2 RMS(Cart)= 0.00005364 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.21074 -0.00083 0.00000 0.00000 -0.00000 14.21074 R2 13.14679 0.00023 0.00000 0.01877 0.01877 13.16556 R3 1.82639 -0.00238 0.00000 -0.00484 -0.00484 1.82156 R4 1.82157 0.00000 0.00000 -0.00001 -0.00001 1.82156 A1 1.81864 -0.00014 0.00000 0.00008 0.00008 1.81872 A2 2.13726 0.00031 0.00000 -0.01096 -0.01095 2.12631 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017429 0.001800 NO RMS Displacement 0.009634 0.001200 NO Predicted change in Energy=-6.209389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099229 0.000000 -3.407029 2 8 0 -0.236246 0.000000 4.111722 3 1 0 0.533207 -0.000000 3.531121 4 1 0 -0.987913 -0.000000 3.508268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.520000 0.000000 3 H 6.966916 0.963927 0.000000 4 H 6.972166 0.963930 1.521292 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3501535 0.7644607 0.7631146 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2832726523 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2826860579 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003765 0.000000 -0.000698 Rot= 1.000000 0.000000 -0.000004 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767994083 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011172 -0.000000000 0.000600622 2 8 -0.000000695 -0.000000000 -0.000596248 3 1 0.000011905 0.000000000 -0.000004715 4 1 -0.000000038 0.000000000 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600622 RMS 0.000244361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464965 RMS 0.000199821 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6797D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12022 R2 -0.05623 0.07666 R3 0.25008 -0.11900 0.92205 R4 -0.03587 0.01924 0.02297 0.56124 A1 0.00703 -0.00603 0.04792 -0.00236 0.16146 A2 -0.17351 0.15090 -0.39957 0.02217 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38870 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01521 0.15880 0.56102 1.14056 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00004221 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 14.21074 -0.00046 -0.00000 0.00000 0.00000 14.21074 R2 13.16556 -0.00013 0.00001 0.00007 0.00008 13.16564 R3 1.82156 -0.00007 -0.00000 0.00000 -0.00000 1.82156 R4 1.82156 -0.00000 -0.00000 -0.00000 -0.00000 1.82156 A1 1.81872 0.00000 0.00000 0.00000 0.00000 1.81872 A2 2.12631 -0.00020 -0.00000 -0.00005 -0.00005 2.12626 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 0.000072 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.434180D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.52 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9669 -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) 104.2049 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8285 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983262 RMS(Int)= 0.00475657 Iteration 2 RMS(Cart)= 0.00002389 RMS(Int)= 0.00475651 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475651 Iteration 1 RMS(Cart)= 0.00222548 RMS(Int)= 0.00107749 Iteration 2 RMS(Cart)= 0.00050413 RMS(Int)= 0.00116812 Iteration 3 RMS(Cart)= 0.00011425 RMS(Int)= 0.00121127 Iteration 4 RMS(Cart)= 0.00002589 RMS(Int)= 0.00122202 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122451 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122507 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096897 -0.000000 -3.417116 2 8 0 -0.233589 0.000000 4.115644 3 1 0 0.531802 -0.000000 3.525506 4 1 0 -0.991499 -0.000000 3.520048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.534000 0.000000 3 H 6.971029 0.966482 0.000000 4 H 6.994608 0.963931 1.523310 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2602834 0.7616147 0.7602752 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2485127128 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2479262696 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003903 -0.000000 -0.009371 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767972021 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000012020 -0.000000000 0.000597243 2 8 0.002006157 -0.000000000 -0.002022357 3 1 -0.002041304 0.000000000 0.001488277 4 1 0.000047167 0.000000000 -0.000063162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041304 RMS 0.001112787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383719 RMS 0.000965872 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 0.12022 R2 -0.05623 0.07666 R3 0.25008 -0.11900 0.92205 R4 -0.03587 0.01924 0.02297 0.56124 A1 0.00703 -0.00603 0.04792 -0.00236 0.16146 A2 -0.17351 0.15090 -0.39957 0.02217 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38870 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01529 0.15880 0.56103 1.14229 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24199280D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967323 RMS(Int)= 0.00005650 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.23720 -0.00083 0.00000 0.00000 -0.00000 14.23720 R2 13.17334 0.00023 0.00000 0.01882 0.01883 13.19216 R3 1.82639 -0.00238 0.00000 -0.00484 -0.00483 1.82155 R4 1.82157 0.00000 0.00000 -0.00001 -0.00001 1.82156 A1 1.81872 -0.00014 0.00000 0.00008 0.00008 1.81880 A2 2.13731 0.00031 0.00000 -0.01100 -0.01099 2.12632 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017483 0.001800 NO RMS Displacement 0.009665 0.001200 NO Predicted change in Energy=-6.206660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.099062 -0.000000 -3.417544 2 8 0 -0.236363 -0.000000 4.115204 3 1 0 0.533202 0.000000 3.534757 4 1 0 -0.987958 0.000000 3.511665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.534000 0.000000 3 H 6.980992 0.963924 0.000000 4 H 6.985991 0.963926 1.521335 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3257557 0.7615992 0.7602629 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2603529529 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2597665154 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003776 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767978240 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011093 0.000000000 0.000596939 2 8 -0.000000101 0.000000000 -0.000592844 3 1 0.000011197 -0.000000000 -0.000004421 4 1 -0.000000003 -0.000000000 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596939 RMS 0.000242911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462142 RMS 0.000198599 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= -6.22D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6989D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12044 R2 -0.05639 0.07676 R3 0.25107 -0.11958 0.92561 R4 -0.03587 0.01923 0.02301 0.56124 A1 0.00709 -0.00606 0.04811 -0.00236 0.16147 A2 -0.17387 0.15116 -0.40124 0.02216 -0.01727 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38926 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15880 0.56102 1.14489 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00004093 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 14.23720 -0.00046 -0.00000 0.00000 0.00000 14.23720 R2 13.19216 -0.00013 0.00001 0.00007 0.00007 13.19224 R3 1.82155 -0.00007 -0.00000 0.00000 -0.00000 1.82155 R4 1.82156 -0.00000 -0.00000 -0.00000 -0.00000 1.82156 A1 1.81880 0.00000 0.00000 0.00000 0.00000 1.81880 A2 2.12632 -0.00020 -0.00000 -0.00005 -0.00005 2.12627 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 0.000069 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.760038D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.534 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.981 -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) 104.2096 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8292 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983349 RMS(Int)= 0.00475633 Iteration 2 RMS(Cart)= 0.00002390 RMS(Int)= 0.00475626 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475626 Iteration 1 RMS(Cart)= 0.00222545 RMS(Int)= 0.00107732 Iteration 2 RMS(Cart)= 0.00050407 RMS(Int)= 0.00116793 Iteration 3 RMS(Cart)= 0.00011423 RMS(Int)= 0.00121106 Iteration 4 RMS(Cart)= 0.00002589 RMS(Int)= 0.00122182 Iteration 5 RMS(Cart)= 0.00000587 RMS(Int)= 0.00122430 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122486 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096733 -0.000000 -3.427630 2 8 0 -0.233703 -0.000000 4.119127 3 1 0 0.531798 0.000000 3.529138 4 1 0 -0.991543 0.000000 3.523447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.548000 0.000000 3 H 6.985104 0.966477 0.000000 4 H 7.008435 0.963927 1.523352 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2356250 0.7587691 0.7574395 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2256836705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2250973820 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003902 0.000000 -0.009371 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767956278 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011950 0.000000000 0.000593650 2 8 0.002006325 0.000000000 -0.002017961 3 1 -0.002041513 -0.000000000 0.001487600 4 1 0.000047138 -0.000000000 -0.000063289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041513 RMS 0.001111944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383121 RMS 0.000965373 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 0.12044 R2 -0.05639 0.07676 R3 0.25107 -0.11958 0.92561 R4 -0.03587 0.01923 0.02301 0.56124 A1 0.00709 -0.00606 0.04811 -0.00236 0.16147 A2 -0.17387 0.15116 -0.40124 0.02216 -0.01727 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38926 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15880 0.56102 1.14662 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24123455D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00970141 RMS(Int)= 0.00005685 Iteration 2 RMS(Cart)= 0.00005433 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.26365 -0.00082 0.00000 0.00000 -0.00000 14.26365 R2 13.19993 0.00023 0.00000 0.01887 0.01888 13.21881 R3 1.82638 -0.00238 0.00000 -0.00484 -0.00483 1.82155 R4 1.82156 0.00000 0.00000 -0.00001 -0.00001 1.82155 A1 1.81880 -0.00014 0.00000 0.00008 0.00008 1.81888 A2 2.13732 0.00031 0.00000 -0.01104 -0.01102 2.12630 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017532 0.001800 NO RMS Displacement 0.009694 0.001200 NO Predicted change in Energy=-6.202851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098901 0.000000 -3.428059 2 8 0 -0.236491 0.000000 4.118686 3 1 0 0.533203 -0.000000 3.538416 4 1 0 -0.987994 -0.000000 3.515039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.548000 0.000000 3 H 6.995093 0.963921 0.000000 4 H 6.999793 0.963923 1.521377 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.3015644 0.7587536 0.7574273 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2375192384 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2369329556 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003786 0.000000 -0.000698 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767962494 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011013 -0.000000000 0.000593348 2 8 0.000000538 -0.000000000 -0.000589557 3 1 0.000010446 0.000000000 -0.000004110 4 1 0.000000029 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593348 RMS 0.000241503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459389 RMS 0.000197405 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= -6.22D-06 DEPred=-6.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7162D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12065 R2 -0.05653 0.07684 R3 0.25197 -0.12010 0.92893 R4 -0.03586 0.01923 0.02305 0.56124 A1 0.00714 -0.00608 0.04829 -0.00236 0.16148 A2 -0.17419 0.15141 -0.40278 0.02216 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38977 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15880 0.56102 1.14891 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00003921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.26365 -0.00046 -0.00000 0.00000 0.00000 14.26365 R2 13.21881 -0.00013 0.00001 0.00006 0.00007 13.21888 R3 1.82155 -0.00007 -0.00000 0.00000 -0.00000 1.82154 R4 1.82155 -0.00000 -0.00000 -0.00000 -0.00000 1.82155 A1 1.81888 0.00000 0.00000 0.00000 0.00000 1.81888 A2 2.12630 -0.00020 -0.00000 -0.00004 -0.00005 2.12625 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 0.000067 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.143437D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.548 -DE/DX = -0.0005 ! ! R2 R(1,3) 6.9951 -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) 104.2141 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.828 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983438 RMS(Int)= 0.00475604 Iteration 2 RMS(Cart)= 0.00002391 RMS(Int)= 0.00475598 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475598 Iteration 1 RMS(Cart)= 0.00222539 RMS(Int)= 0.00107713 Iteration 2 RMS(Cart)= 0.00050400 RMS(Int)= 0.00116772 Iteration 3 RMS(Cart)= 0.00011420 RMS(Int)= 0.00121083 Iteration 4 RMS(Cart)= 0.00002588 RMS(Int)= 0.00122158 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122406 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122463 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096576 -0.000000 -3.438145 2 8 0 -0.233827 0.000000 4.122609 3 1 0 0.531801 -0.000000 3.532794 4 1 0 -0.991580 -0.000000 3.526824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.562000 0.000000 3 H 6.999203 0.966473 0.000000 4 H 7.022238 0.963924 1.523393 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2110159 0.7559394 0.7546196 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2029406006 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2023544647 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003900 -0.000000 -0.009371 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767940630 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011878 -0.000000000 0.000590142 2 8 0.002006495 -0.000000000 -0.002013563 3 1 -0.002041729 0.000000000 0.001486812 4 1 0.000047112 0.000000000 -0.000063391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041729 RMS 0.001111094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382505 RMS 0.000964867 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 0.12065 R2 -0.05653 0.07684 R3 0.25197 -0.12010 0.92893 R4 -0.03586 0.01923 0.02305 0.56124 A1 0.00714 -0.00608 0.04829 -0.00236 0.16148 A2 -0.17419 0.15141 -0.40278 0.02216 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38977 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15880 0.56102 1.15065 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.24030269D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00972636 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.29011 -0.00082 0.00000 0.00000 -0.00000 14.29011 R2 13.22658 0.00023 0.00000 0.01891 0.01892 13.24550 R3 1.82637 -0.00238 0.00000 -0.00483 -0.00483 1.82154 R4 1.82155 0.00000 0.00000 -0.00001 -0.00001 1.82154 A1 1.81888 -0.00014 0.00000 0.00008 0.00008 1.81896 A2 2.13731 0.00031 0.00000 -0.01107 -0.01105 2.12625 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017575 0.001800 NO RMS Displacement 0.009718 0.001200 NO Predicted change in Energy=-6.198177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098745 -0.000000 -3.438574 2 8 0 -0.236626 -0.000000 4.122169 3 1 0 0.533212 0.000000 3.542094 4 1 0 -0.988022 0.000000 3.518393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.562000 0.000000 3 H 7.009215 0.963917 0.000000 4 H 7.013573 0.963920 1.521418 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2775406 0.7559240 0.7546075 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.2147709015 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.2141847712 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003795 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767946841 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010933 0.000000000 0.000589845 2 8 0.000001244 0.000000000 -0.000586388 3 1 0.000009627 -0.000000000 -0.000003772 4 1 0.000000062 -0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589845 RMS 0.000240138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456702 RMS 0.000196240 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= -6.21D-06 DEPred=-6.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7315D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12083 R2 -0.05666 0.07691 R3 0.25280 -0.12058 0.93198 R4 -0.03586 0.01922 0.02309 0.56124 A1 0.00719 -0.00611 0.04845 -0.00236 0.16149 A2 -0.17449 0.15162 -0.40418 0.02215 -0.01744 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39024 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01504 0.15880 0.56102 1.15258 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.29011 -0.00046 -0.00000 0.00000 0.00000 14.29011 R2 13.24550 -0.00013 0.00001 0.00006 0.00007 13.24556 R3 1.82154 -0.00007 -0.00000 0.00000 -0.00000 1.82154 R4 1.82154 -0.00000 -0.00000 -0.00000 -0.00000 1.82154 A1 1.81896 0.00000 0.00000 0.00000 0.00000 1.81896 A2 2.12625 -0.00020 -0.00000 -0.00004 -0.00005 2.12621 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 0.000004 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-5.572192D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.562 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0092 -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) 104.2187 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8253 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983529 RMS(Int)= 0.00475573 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00475567 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475567 Iteration 1 RMS(Cart)= 0.00222531 RMS(Int)= 0.00107692 Iteration 2 RMS(Cart)= 0.00050392 RMS(Int)= 0.00116748 Iteration 3 RMS(Cart)= 0.00011416 RMS(Int)= 0.00121058 Iteration 4 RMS(Cart)= 0.00002587 RMS(Int)= 0.00122132 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122380 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122436 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096423 -0.000000 -3.448660 2 8 0 -0.233960 -0.000000 4.126092 3 1 0 0.531811 0.000000 3.536469 4 1 0 -0.991610 0.000000 3.530181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.576000 0.000000 3 H 7.013323 0.966468 0.000000 4 H 7.036020 0.963921 1.523434 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1864542 0.7531255 0.7518154 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1802828894 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1796969039 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003899 0.000000 -0.009370 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767925074 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011806 0.000000000 0.000586716 2 8 0.002006689 0.000000000 -0.002009177 3 1 -0.002041971 -0.000000000 0.001485937 4 1 0.000047089 -0.000000000 -0.000063476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041971 RMS 0.001110250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381895 RMS 0.000964365 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 0.12083 R2 -0.05666 0.07691 R3 0.25280 -0.12058 0.93198 R4 -0.03586 0.01922 0.02309 0.56124 A1 0.00719 -0.00611 0.04845 -0.00236 0.16149 A2 -0.17449 0.15162 -0.40418 0.02215 -0.01744 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39024 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01512 0.15880 0.56102 1.15432 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23923191D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00974797 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.31656 -0.00082 0.00000 0.00000 -0.00000 14.31656 R2 13.25326 0.00023 0.00000 0.01895 0.01896 13.27222 R3 1.82636 -0.00238 0.00000 -0.00483 -0.00483 1.82153 R4 1.82155 0.00000 0.00000 -0.00001 -0.00001 1.82154 A1 1.81896 -0.00014 0.00000 0.00008 0.00008 1.81904 A2 2.13726 0.00031 0.00000 -0.01109 -0.01108 2.12618 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017613 0.001800 NO RMS Displacement 0.009740 0.001200 NO Predicted change in Energy=-6.192812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098593 0.000000 -3.449089 2 8 0 -0.236769 0.000000 4.125651 3 1 0 0.533225 -0.000000 3.545789 4 1 0 -0.988045 -0.000000 3.521731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.576000 0.000000 3 H 7.023354 0.963914 0.000000 4 H 7.027336 0.963916 1.521460 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.2536737 0.7531102 0.7518033 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1921074467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1915214667 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003802 0.000000 -0.000698 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767931280 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010853 -0.000000000 0.000586425 2 8 0.000002020 -0.000000000 -0.000583332 3 1 0.000008737 0.000000000 -0.000003406 4 1 0.000000096 0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586425 RMS 0.000238813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454079 RMS 0.000195102 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= -6.21D-06 DEPred=-6.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7447D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12099 R2 -0.05677 0.07698 R3 0.25353 -0.12099 0.93474 R4 -0.03585 0.01922 0.02312 0.56124 A1 0.00723 -0.00613 0.04859 -0.00235 0.16150 A2 -0.17475 0.15181 -0.40542 0.02214 -0.01751 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39065 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01500 0.15879 0.56102 1.15588 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.31656 -0.00045 -0.00000 0.00000 0.00000 14.31657 R2 13.27222 -0.00013 0.00001 0.00005 0.00006 13.27228 R3 1.82153 -0.00007 -0.00000 0.00000 -0.00000 1.82153 R4 1.82154 -0.00000 -0.00000 -0.00000 -0.00000 1.82154 A1 1.81904 0.00000 0.00000 0.00000 0.00000 1.81904 A2 2.12618 -0.00019 -0.00000 -0.00004 -0.00004 2.12614 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 0.000059 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-7.003427D-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) 7.0234 -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) 104.2232 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8212 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983622 RMS(Int)= 0.00475540 Iteration 2 RMS(Cart)= 0.00002393 RMS(Int)= 0.00475533 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475533 Iteration 1 RMS(Cart)= 0.00222521 RMS(Int)= 0.00107669 Iteration 2 RMS(Cart)= 0.00050382 RMS(Int)= 0.00116722 Iteration 3 RMS(Cart)= 0.00011412 RMS(Int)= 0.00121030 Iteration 4 RMS(Cart)= 0.00002585 RMS(Int)= 0.00122103 Iteration 5 RMS(Cart)= 0.00000586 RMS(Int)= 0.00122351 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122408 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096274 0.000000 -3.459174 2 8 0 -0.234100 0.000000 4.129575 3 1 0 0.531826 -0.000000 3.540159 4 1 0 -0.991634 -0.000000 3.533522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.590000 0.000000 3 H 7.027459 0.966464 0.000000 4 H 7.049785 0.963918 1.523474 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1619570 0.7503273 0.7490268 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1577099899 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1571241527 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003897 0.000000 -0.009370 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767909608 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011733 -0.000000000 0.000583367 2 8 0.002006910 -0.000000000 -0.002004814 3 1 -0.002042246 0.000000000 0.001484996 4 1 0.000047069 0.000000000 -0.000063549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042246 RMS 0.001109416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381303 RMS 0.000963871 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 0.12099 R2 -0.05677 0.07698 R3 0.25353 -0.12099 0.93474 R4 -0.03585 0.01922 0.02312 0.56124 A1 0.00723 -0.00613 0.04859 -0.00235 0.16150 A2 -0.17475 0.15181 -0.40542 0.02214 -0.01751 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39065 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01508 0.15880 0.56102 1.15763 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23805088D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00976616 RMS(Int)= 0.00005767 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.34302 -0.00081 0.00000 0.00000 -0.00000 14.34302 R2 13.27997 0.00023 0.00000 0.01898 0.01899 13.29896 R3 1.82635 -0.00238 0.00000 -0.00483 -0.00482 1.82153 R4 1.82154 0.00000 0.00000 -0.00001 -0.00001 1.82153 A1 1.81904 -0.00014 0.00000 0.00008 0.00008 1.81912 A2 2.13719 0.00031 0.00000 -0.01111 -0.01110 2.12609 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017644 0.001800 NO RMS Displacement 0.009758 0.001200 NO Predicted change in Energy=-6.186901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098445 0.000000 -3.459603 2 8 0 -0.236917 0.000000 4.129133 3 1 0 0.533242 -0.000000 3.549496 4 1 0 -0.988062 -0.000000 3.525056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.590000 0.000000 3 H 7.037507 0.963911 0.000000 4 H 7.041085 0.963913 1.521501 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2299697 0.7503120 0.7490148 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1695284408 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1689426089 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003807 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767915808 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010773 -0.000000000 0.000583083 2 8 0.000002856 -0.000000000 -0.000580381 3 1 0.000007785 0.000000000 -0.000003015 4 1 0.000000132 0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583083 RMS 0.000237526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451517 RMS 0.000193990 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= -6.20D-06 DEPred=-6.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7557D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12113 R2 -0.05687 0.07703 R3 0.25416 -0.12135 0.93719 R4 -0.03585 0.01921 0.02315 0.56124 A1 0.00726 -0.00615 0.04872 -0.00235 0.16150 A2 -0.17497 0.15198 -0.40651 0.02214 -0.01757 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39100 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01496 0.15879 0.56102 1.15877 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.34302 -0.00045 -0.00000 0.00000 0.00000 14.34302 R2 13.29896 -0.00013 0.00001 0.00005 0.00006 13.29902 R3 1.82153 -0.00007 -0.00000 0.00000 -0.00000 1.82153 R4 1.82153 -0.00000 -0.00000 -0.00000 -0.00000 1.82153 A1 1.81912 0.00000 0.00000 0.00000 0.00000 1.81912 A2 2.12609 -0.00019 -0.00001 -0.00003 -0.00004 2.12605 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 0.000055 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.386279D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.59 -DE/DX = -0.0005 ! ! R2 R(1,3) 7.0375 -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) 104.2276 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.816 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983716 RMS(Int)= 0.00475504 Iteration 2 RMS(Cart)= 0.00002393 RMS(Int)= 0.00475498 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475498 Iteration 1 RMS(Cart)= 0.00222509 RMS(Int)= 0.00107645 Iteration 2 RMS(Cart)= 0.00050372 RMS(Int)= 0.00116695 Iteration 3 RMS(Cart)= 0.00011408 RMS(Int)= 0.00121001 Iteration 4 RMS(Cart)= 0.00002584 RMS(Int)= 0.00122074 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122321 Iteration 6 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122378 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096129 0.000000 -3.469688 2 8 0 -0.234245 0.000000 4.133057 3 1 0 0.531845 -0.000000 3.543863 4 1 0 -0.991653 -0.000000 3.536850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.604000 0.000000 3 H 7.041608 0.966459 0.000000 4 H 7.063536 0.963914 1.523514 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1375499 0.7475447 0.7462537 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1352213805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1346356894 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003896 -0.000000 -0.009370 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767894230 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011660 -0.000000000 0.000580095 2 8 0.002007160 -0.000000000 -0.002000486 3 1 -0.002042554 0.000000000 0.001484005 4 1 0.000047053 0.000000000 -0.000063613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042554 RMS 0.001108597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380734 RMS 0.000963390 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 0.12113 R2 -0.05687 0.07703 R3 0.25416 -0.12135 0.93719 R4 -0.03585 0.01921 0.02315 0.56124 A1 0.00726 -0.00615 0.04872 -0.00235 0.16150 A2 -0.17497 0.15198 -0.40651 0.02214 -0.01757 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39100 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01504 0.15880 0.56102 1.16052 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23678613D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00978086 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00005526 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.36948 -0.00081 0.00000 0.00000 -0.00000 14.36948 R2 13.30671 0.00023 0.00000 0.01901 0.01901 13.32573 R3 1.82634 -0.00238 0.00000 -0.00483 -0.00482 1.82152 R4 1.82153 0.00000 0.00000 -0.00001 -0.00001 1.82153 A1 1.81912 -0.00014 0.00000 0.00008 0.00008 1.81919 A2 2.13711 0.00031 0.00000 -0.01113 -0.01112 2.12599 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017670 0.001800 NO RMS Displacement 0.009773 0.001200 NO Predicted change in Energy=-6.180575D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098299 0.000000 -3.470118 2 8 0 -0.237070 0.000000 4.132616 3 1 0 0.533263 -0.000000 3.553214 4 1 0 -0.988076 -0.000000 3.528371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.604000 0.000000 3 H 7.051670 0.963908 0.000000 4 H 7.054824 0.963910 1.521542 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.2064419 0.7475294 0.7462418 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1470334710 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1464477852 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003811 0.000000 -0.000698 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767900424 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010694 -0.000000000 0.000579818 2 8 0.000003743 -0.000000000 -0.000577525 3 1 0.000006781 0.000000000 -0.000002607 4 1 0.000000170 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579818 RMS 0.000236274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449013 RMS 0.000192904 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= -6.19D-06 DEPred=-6.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7646D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12125 R2 -0.05695 0.07707 R3 0.25470 -0.12165 0.93929 R4 -0.03585 0.01921 0.02317 0.56124 A1 0.00729 -0.00616 0.04882 -0.00235 0.16151 A2 -0.17516 0.15211 -0.40742 0.02213 -0.01762 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39130 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01492 0.15879 0.56102 1.16124 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00002904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.36948 -0.00045 -0.00000 0.00000 0.00000 14.36948 R2 13.32573 -0.00013 0.00001 0.00004 0.00005 13.32578 R3 1.82152 -0.00007 -0.00000 0.00000 -0.00000 1.82152 R4 1.82153 -0.00000 -0.00000 -0.00000 -0.00000 1.82152 A1 1.81919 0.00000 0.00000 0.00000 0.00000 1.81919 A2 2.12599 -0.00019 -0.00001 -0.00003 -0.00004 2.12595 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 0.000050 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-9.677092D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.604 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0517 -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) 104.2321 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8101 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983811 RMS(Int)= 0.00475467 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00475461 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475461 Iteration 1 RMS(Cart)= 0.00222496 RMS(Int)= 0.00107620 Iteration 2 RMS(Cart)= 0.00050361 RMS(Int)= 0.00116667 Iteration 3 RMS(Cart)= 0.00011404 RMS(Int)= 0.00120971 Iteration 4 RMS(Cart)= 0.00002583 RMS(Int)= 0.00122042 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122290 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122346 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095986 0.000000 -3.480202 2 8 0 -0.234394 0.000000 4.136540 3 1 0 0.531867 -0.000000 3.547576 4 1 0 -0.991669 -0.000000 3.540169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.618000 0.000000 3 H 7.055768 0.966455 0.000000 4 H 7.077278 0.963911 1.523554 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.1132621 0.7447775 0.7434960 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1128165397 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1122309926 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003895 -0.000000 -0.009369 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767878937 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011587 -0.000000000 0.000576896 2 8 0.002007441 -0.000000000 -0.001996207 3 1 -0.002042895 0.000000000 0.001482982 4 1 0.000047041 0.000000000 -0.000063671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042895 RMS 0.001107795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380194 RMS 0.000962923 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 0.12125 R2 -0.05695 0.07707 R3 0.25470 -0.12165 0.93929 R4 -0.03585 0.01921 0.02317 0.56124 A1 0.00729 -0.00616 0.04882 -0.00235 0.16151 A2 -0.17516 0.15211 -0.40742 0.02213 -0.01762 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39130 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01500 0.15880 0.56102 1.16300 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23546228D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979204 RMS(Int)= 0.00005800 Iteration 2 RMS(Cart)= 0.00005540 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.39593 -0.00081 0.00000 0.00000 -0.00000 14.39593 R2 13.33347 0.00023 0.00000 0.01903 0.01903 13.35250 R3 1.82633 -0.00238 0.00000 -0.00482 -0.00482 1.82152 R4 1.82153 0.00000 0.00000 -0.00001 -0.00001 1.82152 A1 1.81919 -0.00014 0.00000 0.00008 0.00008 1.81927 A2 2.13701 0.00031 0.00000 -0.01114 -0.01113 2.12587 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017690 0.001800 NO RMS Displacement 0.009784 0.001200 NO Predicted change in Energy=-6.173957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098154 0.000000 -3.480632 2 8 0 -0.237225 0.000000 4.136098 3 1 0 0.533285 -0.000000 3.556937 4 1 0 -0.988088 -0.000000 3.531679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.618000 0.000000 3 H 7.065840 0.963905 0.000000 4 H 7.068557 0.963907 1.521583 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1831050 0.7447623 0.7434841 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1246221122 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1240365704 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003813 -0.000000 -0.000698 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767885125 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010617 -0.000000000 0.000576628 2 8 0.000004671 -0.000000000 -0.000574759 3 1 0.000005736 0.000000000 -0.000002184 4 1 0.000000210 0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576628 RMS 0.000235057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446566 RMS 0.000191842 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= -6.19D-06 DEPred=-6.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7712D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12134 R2 -0.05701 0.07710 R3 0.25513 -0.12188 0.94104 R4 -0.03584 0.01921 0.02319 0.56124 A1 0.00732 -0.00618 0.04891 -0.00235 0.16151 A2 -0.17531 0.15222 -0.40816 0.02213 -0.01766 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39154 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01489 0.15879 0.56102 1.16326 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00002584 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 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 14.39593 -0.00045 -0.00000 0.00000 0.00000 14.39593 R2 13.35250 -0.00013 0.00001 0.00004 0.00005 13.35255 R3 1.82152 -0.00007 -0.00000 0.00000 -0.00000 1.82152 R4 1.82152 -0.00000 -0.00000 -0.00000 -0.00000 1.82152 A1 1.81927 0.00000 0.00000 0.00000 0.00000 1.81927 A2 2.12587 -0.00019 -0.00001 -0.00003 -0.00003 2.12584 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 0.000044 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.084588D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.618 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0658 -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) 104.2365 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8036 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00983907 RMS(Int)= 0.00475430 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00475423 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475423 Iteration 1 RMS(Cart)= 0.00222483 RMS(Int)= 0.00107594 Iteration 2 RMS(Cart)= 0.00050350 RMS(Int)= 0.00116638 Iteration 3 RMS(Cart)= 0.00011400 RMS(Int)= 0.00120939 Iteration 4 RMS(Cart)= 0.00002581 RMS(Int)= 0.00122011 Iteration 5 RMS(Cart)= 0.00000585 RMS(Int)= 0.00122258 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122314 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095844 0.000000 -3.490716 2 8 0 -0.234546 0.000000 4.140023 3 1 0 0.531891 -0.000000 3.551295 4 1 0 -0.991683 -0.000000 3.543481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.632000 0.000000 3 H 7.069934 0.966450 0.000000 4 H 7.091013 0.963908 1.523594 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0891248 0.7420256 0.7407535 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0904949383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0899095333 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003895 0.000000 -0.009369 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767863729 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011515 -0.000000000 0.000573769 2 8 0.002007755 -0.000000000 -0.001991991 3 1 -0.002043273 0.000000000 0.001481947 4 1 0.000047033 0.000000000 -0.000063726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043273 RMS 0.001107018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379693 RMS 0.000962475 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 0.12134 R2 -0.05701 0.07710 R3 0.25513 -0.12188 0.94104 R4 -0.03584 0.01921 0.02319 0.56124 A1 0.00732 -0.00618 0.04891 -0.00235 0.16151 A2 -0.17531 0.15222 -0.40816 0.02213 -0.01766 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39154 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01497 0.15880 0.56102 1.16502 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23410120D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979964 RMS(Int)= 0.00005811 Iteration 2 RMS(Cart)= 0.00005549 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000479 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.42239 -0.00081 0.00000 0.00000 -0.00000 14.42239 R2 13.36024 0.00023 0.00000 0.01904 0.01905 13.37929 R3 1.82633 -0.00238 0.00000 -0.00482 -0.00481 1.82151 R4 1.82152 0.00000 0.00000 -0.00001 -0.00001 1.82151 A1 1.81927 -0.00014 0.00000 0.00007 0.00007 1.81935 A2 2.13690 0.00031 0.00000 -0.01115 -0.01114 2.12576 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017704 0.001800 NO RMS Displacement 0.009791 0.001200 NO Predicted change in Energy=-6.167158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.098010 0.000000 -3.491147 2 8 0 -0.237382 0.000000 4.139580 3 1 0 0.533308 -0.000000 3.560663 4 1 0 -0.988098 -0.000000 3.534985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.632000 0.000000 3 H 7.080013 0.963903 0.000000 4 H 7.082286 0.963904 1.521623 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1599733 0.7420105 0.7407416 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.1022939145 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.1017085147 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003814 0.000000 -0.000699 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767869909 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010541 -0.000000000 0.000573512 2 8 0.000005638 -0.000000000 -0.000572082 3 1 0.000004652 0.000000000 -0.000001749 4 1 0.000000251 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573512 RMS 0.000233873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444175 RMS 0.000190806 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= -6.18D-06 DEPred=-6.17D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7755D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12141 R2 -0.05705 0.07712 R3 0.25546 -0.12205 0.94242 R4 -0.03584 0.01920 0.02320 0.56124 A1 0.00734 -0.00618 0.04898 -0.00235 0.16152 A2 -0.17542 0.15230 -0.40872 0.02213 -0.01769 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39172 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01487 0.15879 0.56101 1.16482 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.42239 -0.00044 -0.00000 0.00000 0.00000 14.42239 R2 13.37929 -0.00013 0.00001 0.00003 0.00004 13.37933 R3 1.82151 -0.00007 -0.00000 0.00000 -0.00000 1.82151 R4 1.82151 -0.00000 -0.00000 -0.00000 -0.00000 1.82151 A1 1.81935 0.00000 0.00000 0.00000 0.00000 1.81935 A2 2.12576 -0.00019 -0.00001 -0.00002 -0.00003 2.12573 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 0.000038 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-1.183640D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.632 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.08 -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) 104.2408 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7969 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984002 RMS(Int)= 0.00475391 Iteration 2 RMS(Cart)= 0.00002396 RMS(Int)= 0.00475385 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475385 Iteration 1 RMS(Cart)= 0.00222469 RMS(Int)= 0.00107568 Iteration 2 RMS(Cart)= 0.00050339 RMS(Int)= 0.00116609 Iteration 3 RMS(Cart)= 0.00011395 RMS(Int)= 0.00120908 Iteration 4 RMS(Cart)= 0.00002580 RMS(Int)= 0.00121979 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00122226 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122282 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095704 0.000000 -3.501230 2 8 0 -0.234699 0.000000 4.143506 3 1 0 0.531915 -0.000000 3.555016 4 1 0 -0.991695 -0.000000 3.546791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.646000 0.000000 3 H 7.084103 0.966446 0.000000 4 H 7.104745 0.963905 1.523633 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0651710 0.7392890 0.7380262 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0682560484 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0676707833 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003894 -0.000000 -0.009368 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767848601 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011444 -0.000000000 0.000570716 2 8 0.002008107 -0.000000000 -0.001987855 3 1 -0.002043691 0.000000000 0.001480917 4 1 0.000047028 0.000000000 -0.000063778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002043691 RMS 0.001106269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379241 RMS 0.000962050 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 0.12141 R2 -0.05705 0.07712 R3 0.25546 -0.12205 0.94242 R4 -0.03584 0.01920 0.02320 0.56124 A1 0.00734 -0.00618 0.04898 -0.00235 0.16152 A2 -0.17542 0.15230 -0.40872 0.02213 -0.01769 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39172 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01494 0.15880 0.56102 1.16658 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23272231D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00980360 RMS(Int)= 0.00005816 Iteration 2 RMS(Cart)= 0.00005555 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.44885 -0.00080 0.00000 0.00000 -0.00000 14.44885 R2 13.38701 0.00023 0.00000 0.01904 0.01905 13.40607 R3 1.82632 -0.00238 0.00000 -0.00482 -0.00481 1.82151 R4 1.82152 0.00000 0.00000 -0.00001 -0.00001 1.82151 A1 1.81935 -0.00014 0.00000 0.00007 0.00007 1.81942 A2 2.13679 0.00032 0.00000 -0.01116 -0.01115 2.12564 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017712 0.001800 NO RMS Displacement 0.009795 0.001200 NO Predicted change in Energy=-6.160274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097866 0.000000 -3.501661 2 8 0 -0.237538 0.000000 4.143063 3 1 0 0.533331 -0.000000 3.564389 4 1 0 -0.988108 -0.000000 3.538291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.646000 0.000000 3 H 7.094185 0.963900 0.000000 4 H 7.096017 0.963901 1.521663 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1370606 0.7392740 0.7380143 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0800484285 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0794631686 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003813 0.000000 -0.000699 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767854775 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010467 -0.000000000 0.000570471 2 8 0.000006640 -0.000000000 -0.000569493 3 1 0.000003532 0.000000000 -0.000001299 4 1 0.000000294 0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570471 RMS 0.000232724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441842 RMS 0.000189795 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= -6.17D-06 DEPred=-6.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7775D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12145 R2 -0.05708 0.07713 R3 0.25568 -0.12216 0.94341 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00735 -0.00619 0.04903 -0.00235 0.16152 A2 -0.17550 0.15235 -0.40909 0.02212 -0.01771 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.39184 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01485 0.15879 0.56101 1.16590 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.44885 -0.00044 -0.00000 0.00000 0.00000 14.44885 R2 13.40607 -0.00013 0.00001 0.00003 0.00003 13.40610 R3 1.82151 -0.00008 -0.00000 0.00000 -0.00000 1.82150 R4 1.82151 -0.00000 -0.00000 -0.00000 -0.00000 1.82151 A1 1.81942 0.00000 0.00000 0.00000 0.00000 1.81942 A2 2.12564 -0.00019 -0.00001 -0.00002 -0.00002 2.12562 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 0.000032 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.263713D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.646 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.0942 -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) 104.2451 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7902 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984097 RMS(Int)= 0.00475353 Iteration 2 RMS(Cart)= 0.00002397 RMS(Int)= 0.00475347 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475347 Iteration 1 RMS(Cart)= 0.00222455 RMS(Int)= 0.00107542 Iteration 2 RMS(Cart)= 0.00050328 RMS(Int)= 0.00116580 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120877 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121947 Iteration 5 RMS(Cart)= 0.00000584 RMS(Int)= 0.00122193 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122250 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095563 0.000000 -3.511744 2 8 0 -0.234851 0.000000 4.146989 3 1 0 0.531940 -0.000000 3.558736 4 1 0 -0.991708 -0.000000 3.550101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.660000 0.000000 3 H 7.098271 0.966442 0.000000 4 H 7.118478 0.963902 1.523672 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0414365 0.7365675 0.7353139 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0460993722 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0455142452 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003893 -0.000000 -0.009368 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767833553 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011374 -0.000000000 0.000567734 2 8 0.002008496 -0.000000000 -0.001983814 3 1 -0.002044149 0.000000000 0.001479909 4 1 0.000047026 0.000000000 -0.000063830 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044149 RMS 0.001105554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378841 RMS 0.000961652 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 0.12145 R2 -0.05708 0.07713 R3 0.25568 -0.12216 0.94341 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00735 -0.00619 0.04903 -0.00235 0.16152 A2 -0.17550 0.15235 -0.40909 0.02212 -0.01771 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 D1 A2 0.39184 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01493 0.15880 0.56102 1.16767 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23134458D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00980394 RMS(Int)= 0.00005818 Iteration 2 RMS(Cart)= 0.00005556 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.47530 -0.00080 0.00000 0.00000 -0.00000 14.47530 R2 13.41379 0.00023 0.00000 0.01904 0.01905 13.43284 R3 1.82631 -0.00238 0.00000 -0.00481 -0.00481 1.82150 R4 1.82151 0.00000 0.00000 -0.00001 -0.00001 1.82150 A1 1.81942 -0.00014 0.00000 0.00007 0.00007 1.81949 A2 2.13667 0.00032 0.00000 -0.01116 -0.01115 2.12553 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017714 0.001800 NO RMS Displacement 0.009796 0.001200 NO Predicted change in Energy=-6.153399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097721 0.000000 -3.512175 2 8 0 -0.237693 0.000000 4.146546 3 1 0 0.533352 -0.000000 3.568110 4 1 0 -0.988120 -0.000000 3.541601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.660000 0.000000 3 H 7.108353 0.963897 0.000000 4 H 7.109751 0.963898 1.521703 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.1143827 0.7365525 0.7353021 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0578852545 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0573001325 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003810 0.000000 -0.000699 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767839720 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010395 -0.000000000 0.000567502 2 8 0.000007669 -0.000000000 -0.000566987 3 1 0.000002388 0.000000000 -0.000000838 4 1 0.000000338 0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567502 RMS 0.000231608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439566 RMS 0.000188810 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= -6.17D-06 DEPred=-6.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7773D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12147 R2 -0.05709 0.07713 R3 0.25578 -0.12220 0.94400 R4 -0.03584 0.01920 0.02322 0.56124 A1 0.00735 -0.00619 0.04906 -0.00235 0.16152 A2 -0.17553 0.15236 -0.40928 0.02212 -0.01772 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39189 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01484 0.15879 0.56101 1.16650 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 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 13.43284 -0.00013 0.00001 0.00002 0.00003 13.43287 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 1.81949 0.00000 0.00000 0.00000 0.00000 1.81949 A2 2.12553 -0.00019 -0.00001 -0.00001 -0.00002 2.12551 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=-1.321242D-10 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) 7.1084 -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) 104.2494 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7838 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984190 RMS(Int)= 0.00475316 Iteration 2 RMS(Cart)= 0.00002398 RMS(Int)= 0.00475309 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475309 Iteration 1 RMS(Cart)= 0.00222442 RMS(Int)= 0.00107517 Iteration 2 RMS(Cart)= 0.00050317 RMS(Int)= 0.00116551 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120846 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121915 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122162 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122218 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095421 0.000000 -3.522258 2 8 0 -0.235002 0.000000 4.150473 3 1 0 0.531962 -0.000000 3.562453 4 1 0 -0.991721 -0.000000 3.553414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.674000 0.000000 3 H 7.112435 0.966438 0.000000 4 H 7.132215 0.963899 1.523710 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.0179572 0.7338610 0.7326165 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0240244583 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0234394674 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003893 -0.000000 -0.009367 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767818582 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011305 -0.000000000 0.000564822 2 8 0.002008915 -0.000000000 -0.001979878 3 1 -0.002044636 0.000000000 0.001478935 4 1 0.000047026 0.000000000 -0.000063879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002044636 RMS 0.001104871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378492 RMS 0.000961279 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 0.12147 R2 -0.05709 0.07713 R3 0.25578 -0.12220 0.94400 R4 -0.03584 0.01920 0.02322 0.56124 A1 0.00735 -0.00619 0.04906 -0.00235 0.16152 A2 -0.17553 0.15236 -0.40928 0.02212 -0.01772 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39189 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01491 0.15880 0.56102 1.16826 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22998839D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00980075 RMS(Int)= 0.00005815 Iteration 2 RMS(Cart)= 0.00005553 RMS(Int)= 0.00000479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000479 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.50176 -0.00080 0.00000 0.00000 -0.00000 14.50176 R2 13.44055 0.00023 0.00000 0.01904 0.01905 13.45960 R3 1.82630 -0.00238 0.00000 -0.00481 -0.00481 1.82150 R4 1.82151 0.00000 0.00000 -0.00001 -0.00001 1.82150 A1 1.81950 -0.00014 0.00000 0.00007 0.00007 1.81957 A2 2.13657 0.00032 0.00000 -0.01115 -0.01114 2.12543 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017709 0.001800 NO RMS Displacement 0.009793 0.001200 NO Predicted change in Energy=-6.146637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097575 0.000000 -3.522689 2 8 0 -0.237844 0.000000 4.150029 3 1 0 0.533371 -0.000000 3.571824 4 1 0 -0.988133 -0.000000 3.544918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.674000 0.000000 3 H 7.122514 0.963895 0.000000 4 H 7.123493 0.963895 1.521742 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0919569 0.7338461 0.7326047 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0358040669 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0352190809 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003806 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767824742 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010326 -0.000000000 0.000564601 2 8 0.000008698 -0.000000000 -0.000564551 3 1 0.000001245 0.000000000 -0.000000375 4 1 0.000000383 0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564601 RMS 0.000230520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437342 RMS 0.000187848 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= -6.16D-06 DEPred=-6.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7747D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12147 R2 -0.05708 0.07711 R3 0.25578 -0.12217 0.94420 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00735 -0.00619 0.04907 -0.00235 0.16152 A2 -0.17552 0.15235 -0.40928 0.02212 -0.01772 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39188 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01483 0.15879 0.56101 1.16661 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 14.50176 -0.00044 -0.00000 0.00000 0.00000 14.50176 R2 13.45960 -0.00013 0.00001 0.00001 0.00002 13.45962 R3 1.82150 -0.00008 -0.00000 0.00000 -0.00000 1.82149 R4 1.82150 -0.00000 -0.00000 -0.00000 -0.00000 1.82150 A1 1.81957 0.00000 0.00000 0.00000 0.00000 1.81957 A2 2.12543 -0.00018 -0.00001 -0.00001 -0.00001 2.12541 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 0.000012 0.001200 YES Predicted change in Energy=-1.354051D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.674 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1225 -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) 104.2536 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7779 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984283 RMS(Int)= 0.00475280 Iteration 2 RMS(Cart)= 0.00002398 RMS(Int)= 0.00475273 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475273 Iteration 1 RMS(Cart)= 0.00222429 RMS(Int)= 0.00107492 Iteration 2 RMS(Cart)= 0.00050307 RMS(Int)= 0.00116524 Iteration 3 RMS(Cart)= 0.00011383 RMS(Int)= 0.00120816 Iteration 4 RMS(Cart)= 0.00002576 RMS(Int)= 0.00121885 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122131 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122187 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095277 0.000000 -3.532771 2 8 0 -0.235150 0.000000 4.153956 3 1 0 0.531982 -0.000000 3.566162 4 1 0 -0.991737 -0.000000 3.556735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.688000 0.000000 3 H 7.126592 0.966434 0.000000 4 H 7.145960 0.963896 1.523748 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9947664 0.7311694 0.7299339 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0020308982 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0014460414 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003892 -0.000000 -0.009367 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767803687 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011238 -0.000000000 0.000561974 2 8 0.002009351 -0.000000000 -0.001976052 3 1 -0.002045139 0.000000000 0.001478005 4 1 0.000047026 0.000000000 -0.000063927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045139 RMS 0.001104219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378182 RMS 0.000960927 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 0.12147 R2 -0.05708 0.07711 R3 0.25578 -0.12217 0.94420 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00735 -0.00619 0.04907 -0.00235 0.16152 A2 -0.17552 0.15235 -0.40928 0.02212 -0.01772 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39188 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01491 0.15880 0.56102 1.16838 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22867401D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979421 RMS(Int)= 0.00005807 Iteration 2 RMS(Cart)= 0.00005547 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Iteration 1 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.52821 -0.00079 0.00000 0.00000 -0.00000 14.52821 R2 13.46731 0.00023 0.00000 0.01903 0.01903 13.48634 R3 1.82630 -0.00238 0.00000 -0.00481 -0.00480 1.82149 R4 1.82150 0.00000 0.00000 -0.00001 -0.00001 1.82149 A1 1.81957 -0.00014 0.00000 0.00007 0.00007 1.81964 A2 2.13647 0.00032 0.00000 -0.01114 -0.01113 2.12534 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017699 0.001800 NO RMS Displacement 0.009786 0.001200 NO Predicted change in Energy=-6.140087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097426 0.000000 -3.533202 2 8 0 -0.237991 0.000000 4.153512 3 1 0 0.533386 -0.000000 3.575528 4 1 0 -0.988151 -0.000000 3.548244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.688000 0.000000 3 H 7.136664 0.963892 0.000000 4 H 7.137246 0.963892 1.521781 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0697989 0.7311545 0.7299222 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 21.0138045835 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 21.0132197317 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003801 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767809840 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010260 -0.000000000 0.000561763 2 8 0.000009699 -0.000000000 -0.000562164 3 1 0.000000134 0.000000000 0.000000074 4 1 0.000000427 0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562164 RMS 0.000229457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435167 RMS 0.000186909 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 5.0454D-01 6.7701D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12144 R2 -0.05705 0.07709 R3 0.25568 -0.12208 0.94402 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00734 -0.00618 0.04906 -0.00235 0.16152 A2 -0.17548 0.15231 -0.40910 0.02213 -0.01771 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39181 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01483 0.15879 0.56101 1.16626 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 14.52821 -0.00044 -0.00000 0.00000 0.00000 14.52821 R2 13.48634 -0.00013 0.00001 0.00001 0.00002 13.48636 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 1.81964 -0.00000 0.00000 -0.00000 0.00000 1.81964 A2 2.12534 -0.00018 -0.00001 -0.00000 -0.00001 2.12533 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 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.363031D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.688 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1367 -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) 104.2578 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7728 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984373 RMS(Int)= 0.00475245 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00475238 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475238 Iteration 1 RMS(Cart)= 0.00222417 RMS(Int)= 0.00107468 Iteration 2 RMS(Cart)= 0.00050297 RMS(Int)= 0.00116497 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120788 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121856 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122102 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122158 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095131 0.000000 -3.543285 2 8 0 -0.235294 0.000000 4.157440 3 1 0 0.531999 -0.000000 3.569861 4 1 0 -0.991756 -0.000000 3.560066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.702000 0.000000 3 H 7.140738 0.966430 0.000000 4 H 7.159715 0.963893 1.523786 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9718911 0.7284925 0.7272660 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9801183039 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9795335794 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003891 0.000000 -0.009366 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767788865 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011172 -0.000000000 0.000559185 2 8 0.002009787 -0.000000000 -0.001972336 3 1 -0.002045638 0.000000000 0.001477124 4 1 0.000047023 0.000000000 -0.000063972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045638 RMS 0.001103593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377897 RMS 0.000960591 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 0.12144 R2 -0.05705 0.07709 R3 0.25568 -0.12208 0.94402 R4 -0.03584 0.01920 0.02321 0.56124 A1 0.00734 -0.00618 0.04906 -0.00235 0.16152 A2 -0.17548 0.15231 -0.40910 0.02213 -0.01771 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39181 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01491 0.15880 0.56102 1.16803 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22741929D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00978460 RMS(Int)= 0.00005796 Iteration 2 RMS(Cart)= 0.00005537 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.55467 -0.00079 0.00000 0.00000 -0.00000 14.55467 R2 13.49404 0.00023 0.00000 0.01901 0.01902 13.51305 R3 1.82629 -0.00238 0.00000 -0.00481 -0.00480 1.82149 R4 1.82149 0.00000 0.00000 -0.00001 -0.00001 1.82149 A1 1.81964 -0.00014 0.00000 0.00007 0.00007 1.81971 A2 2.13638 0.00032 0.00000 -0.01113 -0.01112 2.12526 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017684 0.001800 NO RMS Displacement 0.009776 0.001200 NO Predicted change in Energy=-6.133840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097273 0.000000 -3.543716 2 8 0 -0.238133 0.000000 4.156996 3 1 0 0.533396 -0.000000 3.579219 4 1 0 -0.988172 -0.000000 3.551583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.702000 0.000000 3 H 7.150801 0.963890 0.000000 4 H 7.151012 0.963889 1.521819 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0479183 0.7284777 0.7272543 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9918865187 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9913017990 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003794 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000001 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767795013 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010197 -0.000000000 0.000558981 2 8 0.000010643 -0.000000000 -0.000559806 3 1 -0.000000915 0.000000000 0.000000497 4 1 0.000000469 0.000000000 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559806 RMS 0.000228411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433033 RMS 0.000185989 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= -6.15D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7635D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12138 R2 -0.05701 0.07706 R3 0.25547 -0.12194 0.94348 R4 -0.03584 0.01920 0.02319 0.56124 A1 0.00733 -0.00617 0.04902 -0.00235 0.16152 A2 -0.17540 0.15224 -0.40875 0.02213 -0.01769 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39168 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01484 0.15879 0.56101 1.16547 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.55467 -0.00043 -0.00000 0.00000 0.00000 14.55467 R2 13.51305 -0.00013 0.00001 0.00000 0.00001 13.51307 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 1.81971 -0.00000 0.00000 -0.00000 -0.00000 1.81971 A2 2.12526 -0.00018 -0.00001 -0.00000 -0.00001 2.12526 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 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.350637D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.702 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1508 -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) 104.2619 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7687 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984461 RMS(Int)= 0.00475212 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00475206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475206 Iteration 1 RMS(Cart)= 0.00222407 RMS(Int)= 0.00107446 Iteration 2 RMS(Cart)= 0.00050287 RMS(Int)= 0.00116473 Iteration 3 RMS(Cart)= 0.00011375 RMS(Int)= 0.00120761 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121828 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122074 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122130 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094981 -0.000000 -3.553798 2 8 0 -0.235432 0.000000 4.160924 3 1 0 0.532011 0.000000 3.573548 4 1 0 -0.991779 -0.000000 3.563408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.716000 0.000000 3 H 7.154871 0.966426 0.000000 4 H 7.173484 0.963890 1.523824 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9493514 0.7258303 0.7246127 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9582862915 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9577016975 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003891 -0.000000 -0.009366 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767774116 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011108 -0.000000000 0.000556446 2 8 0.002010207 -0.000000000 -0.001968730 3 1 -0.002046116 0.000000000 0.001476299 4 1 0.000047017 0.000000000 -0.000064015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046116 RMS 0.001102986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377623 RMS 0.000960267 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 0.12138 R2 -0.05701 0.07706 R3 0.25547 -0.12194 0.94348 R4 -0.03584 0.01920 0.02319 0.56124 A1 0.00733 -0.00617 0.04902 -0.00235 0.16152 A2 -0.17540 0.15224 -0.40875 0.02213 -0.01769 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39168 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01491 0.15880 0.56102 1.16724 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22623854D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00977222 RMS(Int)= 0.00005782 Iteration 2 RMS(Cart)= 0.00005524 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000472 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.58113 -0.00079 0.00000 0.00000 -0.00000 14.58113 R2 13.52075 0.00023 0.00000 0.01899 0.01899 13.53974 R3 1.82628 -0.00238 0.00000 -0.00480 -0.00480 1.82148 R4 1.82149 0.00000 0.00000 -0.00001 -0.00001 1.82148 A1 1.81971 -0.00014 0.00000 0.00007 0.00007 1.81979 A2 2.13632 0.00032 0.00000 -0.01111 -0.01110 2.12521 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017664 0.001800 NO RMS Displacement 0.009764 0.001200 NO Predicted change in Energy=-6.127965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.097117 -0.000000 -3.554229 2 8 0 -0.238268 -0.000000 4.160479 3 1 0 0.533402 0.000000 3.582895 4 1 0 -0.988198 0.000000 3.554937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.716000 0.000000 3 H 7.164921 0.963887 0.000000 4 H 7.164794 0.963886 1.521857 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 433.0263181 0.7258156 0.7246011 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9700495598 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9694649705 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003785 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767780258 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010137 0.000000000 0.000556248 2 8 0.000011507 0.000000000 -0.000557461 3 1 -0.000001879 -0.000000000 0.000000884 4 1 0.000000509 -0.000000000 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557461 RMS 0.000227379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430935 RMS 0.000185086 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7552D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12131 R2 -0.05695 0.07702 R3 0.25517 -0.12174 0.94261 R4 -0.03584 0.01921 0.02318 0.56124 A1 0.00731 -0.00616 0.04897 -0.00235 0.16151 A2 -0.17528 0.15215 -0.40825 0.02213 -0.01766 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39151 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01485 0.15879 0.56101 1.16427 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.58113 -0.00043 -0.00000 0.00000 0.00000 14.58113 R2 13.53974 -0.00012 0.00001 -0.00000 0.00001 13.53974 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 1.81979 -0.00000 0.00000 -0.00000 -0.00000 1.81978 A2 2.12521 -0.00018 -0.00001 0.00000 -0.00000 2.12521 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 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.320859D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.716 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.1649 -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) 104.266 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7657 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984547 RMS(Int)= 0.00475182 Iteration 2 RMS(Cart)= 0.00002401 RMS(Int)= 0.00475175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475175 Iteration 1 RMS(Cart)= 0.00222398 RMS(Int)= 0.00107426 Iteration 2 RMS(Cart)= 0.00050279 RMS(Int)= 0.00116450 Iteration 3 RMS(Cart)= 0.00011372 RMS(Int)= 0.00120736 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121803 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122049 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122105 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094828 -0.000000 -3.564311 2 8 0 -0.235564 -0.000000 4.164408 3 1 0 0.532018 0.000000 3.577219 4 1 0 -0.991807 0.000000 3.566766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.730000 0.000000 3 H 7.168988 0.966422 0.000000 4 H 7.187268 0.963887 1.523861 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9271601 0.7231827 0.7219739 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9365344717 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9359500063 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003890 -0.000000 -0.009366 Rot= 1.000000 -0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767759439 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011045 0.000000000 0.000553749 2 8 0.002010599 0.000000000 -0.001965231 3 1 -0.002046560 -0.000000000 0.001475535 4 1 0.000047006 -0.000000000 -0.000064054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046560 RMS 0.001102396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377349 RMS 0.000959949 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 0.12131 R2 -0.05695 0.07702 R3 0.25517 -0.12174 0.94261 R4 -0.03584 0.01921 0.02318 0.56124 A1 0.00731 -0.00616 0.04897 -0.00235 0.16151 A2 -0.17528 0.15215 -0.40825 0.02213 -0.01766 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39151 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01493 0.15880 0.56102 1.16604 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22514306D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00975744 RMS(Int)= 0.00005765 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.60758 -0.00079 0.00000 0.00000 -0.00000 14.60758 R2 13.54742 0.00023 0.00000 0.01896 0.01897 13.56639 R3 1.82627 -0.00238 0.00000 -0.00480 -0.00480 1.82148 R4 1.82148 0.00000 0.00000 -0.00001 -0.00001 1.82148 A1 1.81979 -0.00014 0.00000 0.00007 0.00007 1.81986 A2 2.13627 0.00032 0.00000 -0.01109 -0.01108 2.12518 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017639 0.001800 NO RMS Displacement 0.009749 0.001200 NO Predicted change in Energy=-6.122520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096957 -0.000000 -3.564743 2 8 0 -0.238396 -0.000000 4.163963 3 1 0 0.533402 0.000000 3.586554 4 1 0 -0.988231 0.000000 3.558307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.730000 0.000000 3 H 7.179024 0.963885 0.000000 4 H 7.178594 0.963883 1.521895 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 433.0049954 0.7231681 0.7219623 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9482933671 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9477089063 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003776 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767765575 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010080 0.000000000 0.000553555 2 8 0.000012274 0.000000000 -0.000555113 3 1 -0.000002740 -0.000000000 0.000001227 4 1 0.000000546 -0.000000000 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555113 RMS 0.000226354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428866 RMS 0.000184196 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= -6.14D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7453D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12122 R2 -0.05689 0.07697 R3 0.25479 -0.12149 0.94144 R4 -0.03585 0.01921 0.02315 0.56124 A1 0.00729 -0.00615 0.04890 -0.00235 0.16151 A2 -0.17514 0.15204 -0.40761 0.02214 -0.01762 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39128 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01486 0.15879 0.56101 1.16272 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 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 14.60758 -0.00043 -0.00000 0.00000 0.00000 14.60758 R2 13.56639 -0.00012 0.00001 -0.00001 0.00000 13.56639 R3 1.82148 -0.00008 -0.00000 -0.00000 -0.00000 1.82148 R4 1.82148 -0.00000 -0.00000 -0.00000 -0.00000 1.82147 A1 1.81986 -0.00000 0.00000 -0.00000 -0.00000 1.81986 A2 2.12518 -0.00018 -0.00001 0.00001 0.00000 2.12519 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 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.278669D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.73 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.179 -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) 104.2701 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7641 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984630 RMS(Int)= 0.00475154 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00475147 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475147 Iteration 1 RMS(Cart)= 0.00222391 RMS(Int)= 0.00107407 Iteration 2 RMS(Cart)= 0.00050272 RMS(Int)= 0.00116428 Iteration 3 RMS(Cart)= 0.00011369 RMS(Int)= 0.00120714 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121780 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122025 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122081 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094671 -0.000000 -3.574824 2 8 0 -0.235689 -0.000000 4.167892 3 1 0 0.532019 0.000000 3.580874 4 1 0 -0.991841 0.000000 3.570140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.744000 0.000000 3 H 7.183088 0.966419 0.000000 4 H 7.201071 0.963884 1.523897 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.9053230 0.7205496 0.7193495 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9148624470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9142781084 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003889 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767744831 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010985 0.000000000 0.000551086 2 8 0.002010953 0.000000000 -0.001961835 3 1 -0.002046958 -0.000000000 0.001474839 4 1 0.000046990 -0.000000000 -0.000064090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046958 RMS 0.001101818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377066 RMS 0.000959634 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 0.12122 R2 -0.05689 0.07697 R3 0.25479 -0.12149 0.94144 R4 -0.03585 0.01921 0.02315 0.56124 A1 0.00729 -0.00615 0.04890 -0.00235 0.16151 A2 -0.17514 0.15204 -0.40761 0.02214 -0.01762 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39128 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01494 0.15880 0.56102 1.16449 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22414204D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00974064 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00005490 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000466 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.63404 -0.00079 0.00000 0.00000 -0.00000 14.63404 R2 13.57407 0.00023 0.00000 0.01893 0.01893 13.59300 R3 1.82627 -0.00238 0.00000 -0.00480 -0.00479 1.82147 R4 1.82148 0.00000 0.00000 -0.00001 -0.00001 1.82147 A1 1.81986 -0.00014 0.00000 0.00007 0.00007 1.81993 A2 2.13624 0.00032 0.00000 -0.01107 -0.01106 2.12518 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017612 0.001800 NO RMS Displacement 0.009733 0.001200 NO Predicted change in Energy=-6.117550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096792 -0.000000 -3.575255 2 8 0 -0.238516 -0.000000 4.167447 3 1 0 0.533395 0.000000 3.590194 4 1 0 -0.988269 0.000000 3.561696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.744000 0.000000 3 H 7.193108 0.963882 0.000000 4 H 7.192413 0.963880 1.521932 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9839430 0.7205350 0.7193379 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9266175787 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9260332447 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003766 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767750962 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010026 0.000000000 0.000550896 2 8 0.000012934 0.000000000 -0.000552750 3 1 -0.000003486 -0.000000000 0.000001522 4 1 0.000000578 -0.000000000 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552750 RMS 0.000225333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426820 RMS 0.000183317 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7342D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12112 R2 -0.05681 0.07692 R3 0.25434 -0.12121 0.94000 R4 -0.03585 0.01922 0.02313 0.56124 A1 0.00726 -0.00613 0.04882 -0.00235 0.16151 A2 -0.17497 0.15191 -0.40686 0.02214 -0.01757 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39102 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01488 0.15879 0.56102 1.16086 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 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 14.63404 -0.00043 -0.00000 0.00000 0.00000 14.63404 R2 13.59300 -0.00012 0.00001 -0.00001 -0.00000 13.59300 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 1.81993 A2 2.12518 -0.00018 -0.00001 0.00001 0.00000 2.12518 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 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.228588D-10 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) 7.1931 -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) 104.2741 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7639 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984710 RMS(Int)= 0.00475129 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00475123 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475123 Iteration 1 RMS(Cart)= 0.00222387 RMS(Int)= 0.00107390 Iteration 2 RMS(Cart)= 0.00050265 RMS(Int)= 0.00116410 Iteration 3 RMS(Cart)= 0.00011366 RMS(Int)= 0.00120694 Iteration 4 RMS(Cart)= 0.00002570 RMS(Int)= 0.00121759 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00122005 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122060 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094509 -0.000000 -3.585337 2 8 0 -0.235806 -0.000000 4.171376 3 1 0 0.532014 0.000000 3.584511 4 1 0 -0.991880 0.000000 3.573531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.758000 0.000000 3 H 7.197169 0.966415 0.000000 4 H 7.214892 0.963881 1.523934 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8838395 0.7179308 0.7167393 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8932698126 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8926855990 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003888 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767730293 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010926 0.000000000 0.000548449 2 8 0.002011262 0.000000000 -0.001958540 3 1 -0.002047304 -0.000000000 0.001474214 4 1 0.000046967 -0.000000000 -0.000064123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047304 RMS 0.001101251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376769 RMS 0.000959319 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 0.12112 R2 -0.05681 0.07692 R3 0.25434 -0.12121 0.94000 R4 -0.03585 0.01922 0.02313 0.56124 A1 0.00726 -0.00613 0.04882 -0.00235 0.16151 A2 -0.17497 0.15191 -0.40686 0.02214 -0.01757 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39102 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01496 0.15880 0.56102 1.16263 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22324308D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00972222 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.66050 -0.00078 0.00000 0.00000 -0.00000 14.66049 R2 13.60068 0.00023 0.00000 0.01889 0.01890 13.61958 R3 1.82626 -0.00238 0.00000 -0.00480 -0.00479 1.82147 R4 1.82147 0.00000 0.00000 -0.00001 -0.00001 1.82146 A1 1.81993 -0.00014 0.00000 0.00007 0.00007 1.82000 A2 2.13624 0.00032 0.00000 -0.01105 -0.01104 2.12520 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017581 0.001800 NO RMS Displacement 0.009714 0.001200 NO Predicted change in Energy=-6.113091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096622 -0.000000 -3.585768 2 8 0 -0.238627 -0.000000 4.170932 3 1 0 0.533382 0.000000 3.593815 4 1 0 -0.988315 0.000000 3.565104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.758000 0.000000 3 H 7.207171 0.963879 0.000000 4 H 7.206253 0.963877 1.521968 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9631501 0.7179162 0.7167278 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.9050218135 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.9044376044 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003755 -0.000000 -0.000700 Rot= 1.000000 -0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767736420 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009975 0.000000000 0.000548262 2 8 0.000013477 0.000000000 -0.000550360 3 1 -0.000004109 -0.000000000 0.000001766 4 1 0.000000606 -0.000000000 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550360 RMS 0.000224312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424790 RMS 0.000182445 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= -6.13D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7220D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12100 R2 -0.05672 0.07686 R3 0.25384 -0.12090 0.93836 R4 -0.03586 0.01922 0.02309 0.56124 A1 0.00723 -0.00611 0.04873 -0.00235 0.16150 A2 -0.17479 0.15176 -0.40600 0.02215 -0.01752 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39073 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01491 0.15879 0.56102 1.15874 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.66049 -0.00042 -0.00000 0.00000 0.00000 14.66050 R2 13.61958 -0.00012 0.00001 -0.00002 -0.00001 13.61957 R3 1.82147 -0.00008 -0.00000 -0.00000 -0.00000 1.82147 R4 1.82146 -0.00000 -0.00000 -0.00000 -0.00000 1.82146 A1 1.82000 -0.00000 0.00000 -0.00000 -0.00000 1.82000 A2 2.12520 -0.00018 -0.00001 0.00001 0.00001 2.12521 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 0.000008 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.176178D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.758 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2072 -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) 104.278 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7652 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984787 RMS(Int)= 0.00475107 Iteration 2 RMS(Cart)= 0.00002403 RMS(Int)= 0.00475101 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475101 Iteration 1 RMS(Cart)= 0.00222384 RMS(Int)= 0.00107375 Iteration 2 RMS(Cart)= 0.00050260 RMS(Int)= 0.00116393 Iteration 3 RMS(Cart)= 0.00011364 RMS(Int)= 0.00120676 Iteration 4 RMS(Cart)= 0.00002570 RMS(Int)= 0.00121741 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121986 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122042 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094343 -0.000000 -3.595849 2 8 0 -0.235914 -0.000000 4.174861 3 1 0 0.532002 0.000000 3.588128 4 1 0 -0.991927 0.000000 3.576942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.772000 0.000000 3 H 7.211230 0.966411 0.000000 4 H 7.228734 0.963879 1.523970 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8627030 0.7153262 0.7141433 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8717561522 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8711720620 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003886 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767715824 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010868 0.000000000 0.000545830 2 8 0.002011523 0.000000000 -0.001955342 3 1 -0.002047593 -0.000000000 0.001473665 4 1 0.000046938 -0.000000000 -0.000064152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047593 RMS 0.001100692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376455 RMS 0.000959005 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 0.12100 R2 -0.05672 0.07686 R3 0.25384 -0.12090 0.93836 R4 -0.03586 0.01922 0.02309 0.56124 A1 0.00723 -0.00611 0.04873 -0.00235 0.16150 A2 -0.17479 0.15176 -0.40600 0.02215 -0.01752 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39073 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01499 0.15880 0.56102 1.16051 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22245207D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00970259 RMS(Int)= 0.00005700 Iteration 2 RMS(Cart)= 0.00005448 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.68695 -0.00078 0.00000 0.00000 -0.00000 14.68695 R2 13.62725 0.00023 0.00000 0.01886 0.01886 13.64611 R3 1.82625 -0.00238 0.00000 -0.00480 -0.00479 1.82146 R4 1.82147 0.00000 0.00000 -0.00001 -0.00001 1.82146 A1 1.82000 -0.00014 0.00000 0.00007 0.00007 1.82006 A2 2.13627 0.00032 0.00000 -0.01102 -0.01101 2.12525 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017549 0.001800 NO RMS Displacement 0.009695 0.001200 NO Predicted change in Energy=-6.109175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096448 -0.000000 -3.596281 2 8 0 -0.238729 -0.000000 4.174417 3 1 0 0.533363 0.000000 3.597414 4 1 0 -0.988368 0.000000 3.568532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.772000 0.000000 3 H 7.221213 0.963876 0.000000 4 H 7.220115 0.963874 1.522004 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9426016 0.7153118 0.7141319 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8835056658 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8829215799 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003743 0.000000 -0.000700 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767721947 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009926 0.000000000 0.000545645 2 8 0.000013902 0.000000000 -0.000547936 3 1 -0.000004606 -0.000000000 0.000001958 4 1 0.000000630 -0.000000000 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547936 RMS 0.000223286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422771 RMS 0.000181578 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D-01 6.7091D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12087 R2 -0.05663 0.07680 R3 0.25329 -0.12056 0.93653 R4 -0.03586 0.01923 0.02306 0.56124 A1 0.00720 -0.00609 0.04862 -0.00236 0.16149 A2 -0.17458 0.15161 -0.40508 0.02215 -0.01747 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39041 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01494 0.15879 0.56102 1.15641 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000650 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 14.68695 -0.00042 -0.00000 0.00000 0.00000 14.68695 R2 13.64611 -0.00012 0.00001 -0.00002 -0.00001 13.64610 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 1.82006 -0.00000 0.00000 -0.00000 -0.00000 1.82006 A2 2.12525 -0.00018 -0.00001 0.00001 0.00001 2.12526 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 0.000011 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.125693D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.772 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2212 -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) 104.282 -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)= 0.00984862 RMS(Int)= 0.00475089 Iteration 2 RMS(Cart)= 0.00002404 RMS(Int)= 0.00475082 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475082 Iteration 1 RMS(Cart)= 0.00222384 RMS(Int)= 0.00107363 Iteration 2 RMS(Cart)= 0.00050256 RMS(Int)= 0.00116379 Iteration 3 RMS(Cart)= 0.00011362 RMS(Int)= 0.00120660 Iteration 4 RMS(Cart)= 0.00002569 RMS(Int)= 0.00121725 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121971 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122026 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094171 -0.000000 -3.606362 2 8 0 -0.236014 -0.000000 4.178346 3 1 0 0.531983 0.000000 3.591725 4 1 0 -0.991980 0.000000 3.580373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.786000 0.000000 3 H 7.225270 0.966408 0.000000 4 H 7.242597 0.963876 1.524005 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8419015 0.7127358 0.7115614 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8503210413 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8497370726 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003885 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767701424 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010812 0.000000000 0.000543221 2 8 0.002011736 0.000000000 -0.001952237 3 1 -0.002047826 -0.000000000 0.001473196 4 1 0.000046902 -0.000000000 -0.000064180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047826 RMS 0.001100141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002376123 RMS 0.000958689 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 0.12087 R2 -0.05663 0.07680 R3 0.25329 -0.12056 0.93653 R4 -0.03586 0.01923 0.02306 0.56124 A1 0.00720 -0.00609 0.04862 -0.00236 0.16149 A2 -0.17458 0.15161 -0.40508 0.02215 -0.01747 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39041 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01501 0.15880 0.56102 1.15818 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22177439D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968215 RMS(Int)= 0.00005675 Iteration 2 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000455 Iteration 1 RMS(Cart)= 0.00000219 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 14.71341 -0.00078 0.00000 0.00000 -0.00000 14.71341 R2 13.65378 0.00023 0.00000 0.01882 0.01883 13.67261 R3 1.82625 -0.00238 0.00000 -0.00479 -0.00479 1.82146 R4 1.82146 0.00000 0.00000 -0.00001 -0.00001 1.82145 A1 1.82006 -0.00014 0.00000 0.00007 0.00007 1.82013 A2 2.13632 0.00033 0.00000 -0.01100 -0.01099 2.12533 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017515 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-6.105825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096268 -0.000000 -3.606793 2 8 0 -0.238823 -0.000000 4.177902 3 1 0 0.533336 0.000000 3.600993 4 1 0 -0.988428 0.000000 3.571980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.786000 0.000000 3 H 7.235232 0.963874 0.000000 4 H 7.233999 0.963871 1.522040 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.9222813 0.7127214 0.7115500 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8620687178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8614847535 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003731 0.000000 -0.000700 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767707543 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009879 0.000000000 0.000543038 2 8 0.000014208 0.000000000 -0.000545471 3 1 -0.000004977 -0.000000000 0.000002099 4 1 0.000000648 -0.000000000 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545471 RMS 0.000222253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420758 RMS 0.000180713 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6957D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12074 R2 -0.05653 0.07673 R3 0.25271 -0.12020 0.93458 R4 -0.03587 0.01923 0.02302 0.56124 A1 0.00717 -0.00607 0.04851 -0.00236 0.16149 A2 -0.17437 0.15144 -0.40409 0.02216 -0.01741 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39008 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01497 0.15879 0.56102 1.15394 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000778 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 14.71341 -0.00042 -0.00000 0.00000 0.00000 14.71341 R2 13.67261 -0.00012 0.00001 -0.00002 -0.00001 13.67260 R3 1.82146 -0.00008 -0.00000 -0.00000 -0.00000 1.82145 R4 1.82145 -0.00000 -0.00000 -0.00000 -0.00000 1.82145 A1 1.82013 -0.00000 0.00000 -0.00000 -0.00000 1.82013 A2 2.12533 -0.00017 -0.00001 0.00002 0.00001 2.12534 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 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.079763D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.786 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2352 -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) 104.2859 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7726 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00984933 RMS(Int)= 0.00475073 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00475067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475067 Iteration 1 RMS(Cart)= 0.00222386 RMS(Int)= 0.00107352 Iteration 2 RMS(Cart)= 0.00050253 RMS(Int)= 0.00116367 Iteration 3 RMS(Cart)= 0.00011361 RMS(Int)= 0.00120648 Iteration 4 RMS(Cart)= 0.00002569 RMS(Int)= 0.00121712 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121958 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122013 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093995 -0.000000 -3.616874 2 8 0 -0.236105 -0.000000 4.181831 3 1 0 0.531958 0.000000 3.595301 4 1 0 -0.992040 0.000000 3.583823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.800000 0.000000 3 H 7.239288 0.966405 0.000000 4 H 7.256482 0.963873 1.524041 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8214205 0.7101595 0.7089935 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8289640555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8283802068 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003883 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000002 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767687092 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010758 0.000000000 0.000540616 2 8 0.002011901 0.000000000 -0.001949219 3 1 -0.002048002 -0.000000000 0.001472808 4 1 0.000046860 -0.000000000 -0.000064206 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048002 RMS 0.001099598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375775 RMS 0.000958372 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 0.12074 R2 -0.05653 0.07673 R3 0.25271 -0.12020 0.93458 R4 -0.03587 0.01923 0.02302 0.56124 A1 0.00717 -0.00607 0.04851 -0.00236 0.16149 A2 -0.17437 0.15144 -0.40409 0.02216 -0.01741 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.39008 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01505 0.15880 0.56102 1.15570 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22121381D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966129 RMS(Int)= 0.00005651 Iteration 2 RMS(Cart)= 0.00005404 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.73986 -0.00078 0.00000 0.00000 -0.00000 14.73986 R2 13.68027 0.00023 0.00000 0.01878 0.01879 13.69906 R3 1.82624 -0.00238 0.00000 -0.00479 -0.00479 1.82145 R4 1.82146 0.00000 0.00000 -0.00001 -0.00001 1.82145 A1 1.82013 -0.00014 0.00000 0.00007 0.00007 1.82020 A2 2.13640 0.00033 0.00000 -0.01097 -0.01096 2.12544 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017480 0.001800 NO RMS Displacement 0.009653 0.001200 NO Predicted change in Energy=-6.103062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.096083 0.000000 -3.617305 2 8 0 -0.238907 0.000000 4.181387 3 1 0 0.533303 -0.000000 3.604552 4 1 0 -0.988495 -0.000000 3.575449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.800000 0.000000 3 H 7.249231 0.963871 0.000000 4 H 7.247904 0.963868 1.522076 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.9021730 0.7101451 0.7089821 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8407105458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8401267013 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003719 0.000000 -0.000699 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767693208 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009835 -0.000000000 0.000540435 2 8 0.000014398 -0.000000000 -0.000542958 3 1 -0.000005225 0.000000000 0.000002189 4 1 0.000000662 0.000000000 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542958 RMS 0.000221211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418744 RMS 0.000179848 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6820D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05643 0.07667 R3 0.25210 -0.11984 0.93253 R4 -0.03587 0.01924 0.02298 0.56124 A1 0.00713 -0.00605 0.04840 -0.00236 0.16148 A2 -0.17415 0.15127 -0.40307 0.02217 -0.01735 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38973 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01500 0.15879 0.56102 1.15136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00000870 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 14.73986 -0.00042 -0.00000 0.00000 0.00000 14.73986 R2 13.69906 -0.00012 0.00001 -0.00002 -0.00001 13.69905 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 1.82020 -0.00000 0.00000 -0.00000 -0.00000 1.82020 A2 2.12544 -0.00017 -0.00001 0.00002 0.00001 2.12545 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 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.041720D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.8 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2492 -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) 104.2898 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7787 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985001 RMS(Int)= 0.00475061 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00475054 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475054 Iteration 1 RMS(Cart)= 0.00222390 RMS(Int)= 0.00107344 Iteration 2 RMS(Cart)= 0.00050252 RMS(Int)= 0.00116358 Iteration 3 RMS(Cart)= 0.00011360 RMS(Int)= 0.00120638 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121702 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121947 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122003 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093813 0.000000 -3.627386 2 8 0 -0.236187 0.000000 4.185317 3 1 0 0.531925 -0.000000 3.598857 4 1 0 -0.992107 -0.000000 3.587294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.814000 0.000000 3 H 7.253285 0.966401 0.000000 4 H 7.270388 0.963870 1.524076 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.8012438 0.7075970 0.7064394 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8076847726 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8071010421 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003882 0.000000 -0.009365 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767672828 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010706 -0.000000000 0.000538008 2 8 0.002012021 -0.000000000 -0.001946282 3 1 -0.002048126 0.000000000 0.001472505 4 1 0.000046811 0.000000000 -0.000064231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048126 RMS 0.001099061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375411 RMS 0.000958054 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 0.12060 R2 -0.05643 0.07667 R3 0.25210 -0.11984 0.93253 R4 -0.03587 0.01924 0.02298 0.56124 A1 0.00713 -0.00605 0.04840 -0.00236 0.16148 A2 -0.17415 0.15127 -0.40307 0.02217 -0.01735 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38973 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01508 0.15880 0.56103 1.15313 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22077192D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964040 RMS(Int)= 0.00005626 Iteration 2 RMS(Cart)= 0.00005381 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.76632 -0.00077 0.00000 0.00000 -0.00000 14.76632 R2 13.70672 0.00023 0.00000 0.01874 0.01875 13.72547 R3 1.82623 -0.00238 0.00000 -0.00479 -0.00479 1.82145 R4 1.82145 0.00000 0.00000 -0.00001 -0.00001 1.82144 A1 1.82020 -0.00014 0.00000 0.00007 0.00007 1.82027 A2 2.13651 0.00033 0.00000 -0.01095 -0.01093 2.12557 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017446 0.001800 NO RMS Displacement 0.009633 0.001200 NO Predicted change in Energy=-6.100893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095893 0.000000 -3.627817 2 8 0 -0.238982 0.000000 4.184872 3 1 0 0.533262 -0.000000 3.608089 4 1 0 -0.988569 -0.000000 3.578938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.814000 0.000000 3 H 7.263207 0.963868 0.000000 4 H 7.261831 0.963865 1.522111 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8822602 0.7075828 0.7064281 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.8194307146 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.8188469883 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003707 0.000000 -0.000699 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767678943 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009792 -0.000000000 0.000537827 2 8 0.000014474 -0.000000000 -0.000540394 3 1 -0.000005353 0.000000000 0.000002232 4 1 0.000000671 0.000000000 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540394 RMS 0.000220156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416725 RMS 0.000178981 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6683D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12046 R2 -0.05632 0.07661 R3 0.25149 -0.11947 0.93044 R4 -0.03588 0.01924 0.02294 0.56124 A1 0.00709 -0.00603 0.04828 -0.00236 0.16148 A2 -0.17392 0.15110 -0.40204 0.02218 -0.01728 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38938 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01503 0.15879 0.56102 1.14874 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00000927 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 14.76632 -0.00042 -0.00000 0.00000 0.00000 14.76632 R2 13.72547 -0.00012 0.00001 -0.00002 -0.00002 13.72546 R3 1.82145 -0.00008 -0.00000 -0.00000 -0.00000 1.82144 R4 1.82144 -0.00000 -0.00000 -0.00000 -0.00000 1.82144 A1 1.82027 -0.00000 0.00000 -0.00000 -0.00000 1.82027 A2 2.12557 -0.00017 -0.00001 0.00002 0.00001 2.12559 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 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.012481D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.814 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2632 -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) 104.2936 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7864 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985065 RMS(Int)= 0.00475052 Iteration 2 RMS(Cart)= 0.00002406 RMS(Int)= 0.00475045 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475045 Iteration 1 RMS(Cart)= 0.00222396 RMS(Int)= 0.00107338 Iteration 2 RMS(Cart)= 0.00050251 RMS(Int)= 0.00116351 Iteration 3 RMS(Cart)= 0.00011359 RMS(Int)= 0.00120631 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121694 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121940 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121995 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093627 0.000000 -3.637898 2 8 0 -0.236261 0.000000 4.188802 3 1 0 0.531886 -0.000000 3.602393 4 1 0 -0.992180 -0.000000 3.590785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.828000 0.000000 3 H 7.267261 0.966398 0.000000 4 H 7.284316 0.963866 1.524110 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7813540 0.7050485 0.7038991 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7864827752 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7858991614 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003880 -0.000000 -0.009365 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767658633 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010654 -0.000000000 0.000535391 2 8 0.002012097 -0.000000000 -0.001943420 3 1 -0.002048200 0.000000000 0.001472286 4 1 0.000046757 0.000000000 -0.000064257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048200 RMS 0.001098531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375033 RMS 0.000957736 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 0.12046 R2 -0.05632 0.07661 R3 0.25149 -0.11947 0.93044 R4 -0.03588 0.01924 0.02294 0.56124 A1 0.00709 -0.00603 0.04828 -0.00236 0.16148 A2 -0.17392 0.15110 -0.40204 0.02218 -0.01728 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38938 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01511 0.15880 0.56103 1.15050 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22044801D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961981 RMS(Int)= 0.00005602 Iteration 2 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.79278 -0.00077 0.00000 0.00000 -0.00000 14.79278 R2 13.73313 0.00024 0.00000 0.01871 0.01871 13.75185 R3 1.82623 -0.00238 0.00000 -0.00479 -0.00479 1.82144 R4 1.82144 0.00000 0.00000 -0.00001 -0.00001 1.82144 A1 1.82027 -0.00014 0.00000 0.00007 0.00007 1.82033 A2 2.13664 0.00033 0.00000 -0.01092 -0.01091 2.12574 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017412 0.001800 NO RMS Displacement 0.009612 0.001200 NO Predicted change in Energy=-6.099313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095698 0.000000 -3.638329 2 8 0 -0.239049 0.000000 4.188358 3 1 0 0.533215 -0.000000 3.611607 4 1 0 -0.988650 -0.000000 3.582447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.828000 0.000000 3 H 7.277163 0.963865 0.000000 4 H 7.275780 0.963862 1.522145 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8625265 0.7050343 0.7038878 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7982287824 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7976451727 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003695 0.000000 -0.000698 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767664746 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009750 -0.000000000 0.000535210 2 8 0.000014444 -0.000000000 -0.000537776 3 1 -0.000005369 0.000000000 0.000002229 4 1 0.000000675 0.000000000 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537776 RMS 0.000219087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414697 RMS 0.000178109 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6548D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12032 R2 -0.05622 0.07654 R3 0.25087 -0.11911 0.92834 R4 -0.03588 0.01925 0.02290 0.56124 A1 0.00706 -0.00601 0.04815 -0.00237 0.16147 A2 -0.17370 0.15094 -0.40101 0.02219 -0.01722 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38903 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15879 0.56102 1.14612 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 14.79278 -0.00041 -0.00000 0.00000 0.00000 14.79278 R2 13.75185 -0.00012 0.00001 -0.00002 -0.00002 13.75183 R3 1.82144 -0.00008 -0.00000 -0.00000 -0.00000 1.82144 R4 1.82144 -0.00000 -0.00000 -0.00000 -0.00000 1.82143 A1 1.82033 -0.00000 0.00000 -0.00000 -0.00000 1.82033 A2 2.12574 -0.00017 -0.00001 0.00002 0.00001 2.12575 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 0.000016 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-9.931603D-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) 7.2772 -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) 104.2975 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.7957 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985127 RMS(Int)= 0.00475046 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00475039 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475039 Iteration 1 RMS(Cart)= 0.00222405 RMS(Int)= 0.00107334 Iteration 2 RMS(Cart)= 0.00050252 RMS(Int)= 0.00116347 Iteration 3 RMS(Cart)= 0.00011359 RMS(Int)= 0.00120626 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121689 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121935 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121990 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093435 0.000000 -3.648410 2 8 0 -0.236326 0.000000 4.192288 3 1 0 0.531840 -0.000000 3.605909 4 1 0 -0.992261 -0.000000 3.594296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.842000 0.000000 3 H 7.281216 0.966395 0.000000 4 H 7.298265 0.963863 1.524145 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7617327 0.7025136 0.7013724 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7653576480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7647741491 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003877 -0.000000 -0.009365 Rot= 1.000000 -0.000000 -0.000003 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767644507 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010603 -0.000000000 0.000532759 2 8 0.002012134 -0.000000000 -0.001940624 3 1 -0.002048227 0.000000000 0.001472149 4 1 0.000046697 0.000000000 -0.000064283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048227 RMS 0.001098006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374642 RMS 0.000957417 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 0.12032 R2 -0.05622 0.07654 R3 0.25087 -0.11911 0.92834 R4 -0.03588 0.01925 0.02290 0.56124 A1 0.00706 -0.00601 0.04815 -0.00237 0.16147 A2 -0.17370 0.15094 -0.40101 0.02219 -0.01722 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38903 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15880 0.56103 1.14787 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22023982D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00959986 RMS(Int)= 0.00005578 Iteration 2 RMS(Cart)= 0.00005337 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.81923 -0.00077 0.00000 0.00000 -0.00000 14.81923 R2 13.75950 0.00024 0.00000 0.01867 0.01868 13.77818 R3 1.82622 -0.00237 0.00000 -0.00479 -0.00479 1.82143 R4 1.82144 0.00000 0.00000 -0.00001 -0.00001 1.82143 A1 1.82033 -0.00014 0.00000 0.00007 0.00007 1.82040 A2 2.13681 0.00033 0.00000 -0.01089 -0.01088 2.12592 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017378 0.001800 NO RMS Displacement 0.009592 0.001200 NO Predicted change in Energy=-6.098310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095498 -0.000000 -3.648841 2 8 0 -0.239108 -0.000000 4.191844 3 1 0 0.533162 0.000000 3.615105 4 1 0 -0.988738 0.000000 3.585974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.842000 0.000000 3 H 7.291099 0.963861 0.000000 4 H 7.289748 0.963859 1.522180 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8429564 0.7024995 0.7013612 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7771043025 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7765208077 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003683 -0.000000 -0.000698 Rot= 1.000000 -0.000000 0.000003 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767650619 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009710 0.000000000 0.000532578 2 8 0.000014315 0.000000000 -0.000535100 3 1 -0.000005280 -0.000000000 0.000002185 4 1 0.000000675 -0.000000000 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535100 RMS 0.000218003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412655 RMS 0.000177232 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6418D-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 0.12018 R2 -0.05613 0.07648 R3 0.25027 -0.11875 0.92626 R4 -0.03589 0.01926 0.02286 0.56124 A1 0.00702 -0.00599 0.04803 -0.00237 0.16146 A2 -0.17348 0.15077 -0.40000 0.02219 -0.01716 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38868 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15879 0.56102 1.14353 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00000943 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 14.81923 -0.00041 -0.00000 0.00000 0.00000 14.81923 R2 13.77818 -0.00012 0.00001 -0.00002 -0.00002 13.77816 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 2.12592 -0.00017 -0.00000 0.00002 0.00001 2.12593 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 0.000016 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-9.828429D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.842 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.2911 -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) 104.3013 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8064 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985187 RMS(Int)= 0.00475042 Iteration 2 RMS(Cart)= 0.00002408 RMS(Int)= 0.00475036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475036 Iteration 1 RMS(Cart)= 0.00222416 RMS(Int)= 0.00107332 Iteration 2 RMS(Cart)= 0.00050254 RMS(Int)= 0.00116344 Iteration 3 RMS(Cart)= 0.00011360 RMS(Int)= 0.00120623 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121687 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121932 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121988 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093239 -0.000000 -3.658922 2 8 0 -0.236383 -0.000000 4.195774 3 1 0 0.531788 0.000000 3.609406 4 1 0 -0.992348 -0.000000 3.597825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.856000 0.000000 3 H 7.295153 0.966391 0.000000 4 H 7.312234 0.963860 1.524179 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7423608 0.6999924 0.6988593 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7443089765 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7437255911 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003875 0.000000 -0.009366 Rot= 1.000000 0.000000 -0.000003 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767630450 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010554 0.000000000 0.000530107 2 8 0.002012134 0.000000000 -0.001937888 3 1 -0.002048212 -0.000000000 0.001472092 4 1 0.000046631 -0.000000000 -0.000064311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048212 RMS 0.001097488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374241 RMS 0.000957098 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 0.12018 R2 -0.05613 0.07648 R3 0.25027 -0.11875 0.92626 R4 -0.03589 0.01926 0.02286 0.56124 A1 0.00702 -0.00599 0.04803 -0.00237 0.16146 A2 -0.17348 0.15077 -0.40000 0.02219 -0.01716 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38868 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15880 0.56103 1.14529 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22014348D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00958083 RMS(Int)= 0.00005556 Iteration 2 RMS(Cart)= 0.00005317 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Iteration 1 RMS(Cart)= 0.00000211 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 14.84569 -0.00077 0.00000 0.00000 -0.00000 14.84569 R2 13.78584 0.00024 0.00000 0.01863 0.01864 13.80448 R3 1.82622 -0.00237 0.00000 -0.00479 -0.00479 1.82143 R4 1.82143 0.00000 0.00000 -0.00001 -0.00001 1.82142 A1 1.82040 -0.00014 0.00000 0.00007 0.00007 1.82047 A2 2.13699 0.00033 0.00000 -0.01087 -0.01086 2.12613 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017347 0.001800 NO RMS Displacement 0.009573 0.001200 NO Predicted change in Energy=-6.097866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095294 0.000000 -3.659353 2 8 0 -0.239158 0.000000 4.195330 3 1 0 0.533104 -0.000000 3.618585 4 1 0 -0.988833 -0.000000 3.589519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.856000 0.000000 3 H 7.305017 0.963858 0.000000 4 H 7.303735 0.963856 1.522214 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.8235352 0.6999784 0.6988482 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7560568247 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7554734433 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003672 0.000000 -0.000697 Rot= 1.000000 0.000000 0.000003 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767636561 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009670 -0.000000000 0.000529925 2 8 0.000014093 -0.000000000 -0.000532367 3 1 -0.000005094 0.000000000 0.000002104 4 1 0.000000671 0.000000000 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532367 RMS 0.000216902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410597 RMS 0.000176347 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6293D-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 0.12005 R2 -0.05603 0.07643 R3 0.24969 -0.11842 0.92424 R4 -0.03590 0.01926 0.02281 0.56124 A1 0.00698 -0.00597 0.04792 -0.00237 0.16145 A2 -0.17327 0.15062 -0.39902 0.02220 -0.01710 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38835 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01513 0.15879 0.56102 1.14103 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000905 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 14.84569 -0.00041 -0.00000 0.00000 0.00000 14.84569 R2 13.80448 -0.00012 0.00001 -0.00002 -0.00002 13.80447 R3 1.82143 -0.00008 -0.00000 -0.00000 -0.00000 1.82143 R4 1.82142 -0.00000 -0.00000 -0.00000 -0.00000 1.82142 A1 1.82047 -0.00000 0.00000 -0.00000 -0.00000 1.82047 A2 2.12613 -0.00017 -0.00000 0.00002 0.00001 2.12614 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 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-9.813988D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.856 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.305 -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) 104.3051 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8184 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985243 RMS(Int)= 0.00475042 Iteration 2 RMS(Cart)= 0.00002408 RMS(Int)= 0.00475036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475036 Iteration 1 RMS(Cart)= 0.00222428 RMS(Int)= 0.00107332 Iteration 2 RMS(Cart)= 0.00050257 RMS(Int)= 0.00116344 Iteration 3 RMS(Cart)= 0.00011360 RMS(Int)= 0.00120623 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121687 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121932 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121988 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093039 0.000000 -3.669434 2 8 0 -0.236432 0.000000 4.199260 3 1 0 0.531729 -0.000000 3.612885 4 1 0 -0.992441 -0.000000 3.601371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.870000 0.000000 3 H 7.309070 0.966388 0.000000 4 H 7.326222 0.963857 1.524214 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7232187 0.6974848 0.6963597 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7233363516 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7227530781 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003873 0.000000 -0.009366 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767616464 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010504 -0.000000000 0.000527432 2 8 0.002012102 -0.000000000 -0.001935202 3 1 -0.002048158 0.000000000 0.001472111 4 1 0.000046561 0.000000000 -0.000064341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048158 RMS 0.001096974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373831 RMS 0.000956778 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 0.12005 R2 -0.05603 0.07643 R3 0.24969 -0.11842 0.92424 R4 -0.03590 0.01926 0.02281 0.56124 A1 0.00698 -0.00597 0.04792 -0.00237 0.16145 A2 -0.17327 0.15062 -0.39902 0.02220 -0.01710 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38835 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01521 0.15880 0.56103 1.14279 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22015343D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00956298 RMS(Int)= 0.00005535 Iteration 2 RMS(Cart)= 0.00005298 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.87214 -0.00077 0.00000 0.00000 -0.00000 14.87214 R2 13.81214 0.00024 0.00000 0.01860 0.01861 13.83075 R3 1.82621 -0.00237 0.00000 -0.00479 -0.00479 1.82142 R4 1.82143 0.00000 0.00000 -0.00001 -0.00001 1.82142 A1 1.82047 -0.00014 0.00000 0.00007 0.00007 1.82053 A2 2.13720 0.00033 0.00000 -0.01085 -0.01084 2.12637 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017317 0.001800 NO RMS Displacement 0.009555 0.001200 NO Predicted change in Energy=-6.097953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.095087 0.000000 -3.669864 2 8 0 -0.239202 0.000000 4.198816 3 1 0 0.533039 -0.000000 3.622049 4 1 0 -0.988933 -0.000000 3.593081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.870000 0.000000 3 H 7.318917 0.963855 0.000000 4 H 7.317740 0.963853 1.522248 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.8042491 0.6974708 0.6963486 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7350858961 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7345026265 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003661 0.000000 -0.000697 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767622575 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009631 -0.000000000 0.000527249 2 8 0.000013788 -0.000000000 -0.000529575 3 1 -0.000004820 0.000000000 0.000001988 4 1 0.000000663 0.000000000 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529575 RMS 0.000215784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408519 RMS 0.000175453 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6175D-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 0.11993 R2 -0.05594 0.07638 R3 0.24914 -0.11810 0.92231 R4 -0.03590 0.01927 0.02277 0.56124 A1 0.00695 -0.00595 0.04780 -0.00238 0.16145 A2 -0.17307 0.15047 -0.39809 0.02221 -0.01704 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38804 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15879 0.56102 1.13865 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00000840 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 14.87214 -0.00041 -0.00000 0.00000 0.00000 14.87214 R2 13.83075 -0.00012 0.00001 -0.00002 -0.00001 13.83073 R3 1.82142 -0.00008 -0.00000 -0.00000 -0.00000 1.82142 R4 1.82142 -0.00000 -0.00000 -0.00000 -0.00000 1.82142 A1 1.82053 -0.00000 0.00000 -0.00000 -0.00000 1.82053 A2 2.12637 -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 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.873636D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.87 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3189 -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) 104.3089 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8318 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985298 RMS(Int)= 0.00475044 Iteration 2 RMS(Cart)= 0.00002409 RMS(Int)= 0.00475038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475038 Iteration 1 RMS(Cart)= 0.00222443 RMS(Int)= 0.00107333 Iteration 2 RMS(Cart)= 0.00050260 RMS(Int)= 0.00116346 Iteration 3 RMS(Cart)= 0.00011361 RMS(Int)= 0.00120625 Iteration 4 RMS(Cart)= 0.00002568 RMS(Int)= 0.00121689 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121934 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121989 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092835 0.000000 -3.679946 2 8 0 -0.236474 0.000000 4.202746 3 1 0 0.531666 -0.000000 3.616349 4 1 0 -0.992539 -0.000000 3.604933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.884000 0.000000 3 H 7.322971 0.966385 0.000000 4 H 7.340227 0.963854 1.524248 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.7042869 0.6949905 0.6938735 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7024393677 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7018562046 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003870 0.000000 -0.009367 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767602547 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010456 -0.000000000 0.000524730 2 8 0.002012040 -0.000000000 -0.001932558 3 1 -0.002048071 0.000000000 0.001472202 4 1 0.000046486 0.000000000 -0.000064374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048071 RMS 0.001096465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002373413 RMS 0.000956459 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 0.11993 R2 -0.05594 0.07638 R3 0.24914 -0.11810 0.92231 R4 -0.03590 0.01927 0.02277 0.56124 A1 0.00695 -0.00595 0.04780 -0.00238 0.16145 A2 -0.17307 0.15047 -0.39809 0.02221 -0.01704 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38804 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15880 0.56103 1.14040 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22026281D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00954653 RMS(Int)= 0.00005516 Iteration 2 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.89860 -0.00076 0.00000 0.00000 -0.00000 14.89860 R2 13.83841 0.00024 0.00000 0.01857 0.01858 13.85699 R3 1.82620 -0.00237 0.00000 -0.00479 -0.00479 1.82142 R4 1.82142 0.00000 0.00000 -0.00001 -0.00001 1.82141 A1 1.82053 -0.00014 0.00000 0.00007 0.00007 1.82060 A2 2.13743 0.00033 0.00000 -0.01083 -0.01082 2.12662 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017290 0.001800 NO RMS Displacement 0.009539 0.001200 NO Predicted change in Energy=-6.098534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094875 0.000000 -3.680375 2 8 0 -0.239239 0.000000 4.202303 3 1 0 0.532970 -0.000000 3.625498 4 1 0 -0.989038 -0.000000 3.596657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.884000 0.000000 3 H 7.332801 0.963852 0.000000 4 H 7.331761 0.963850 1.522281 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7850851 0.6949767 0.6938624 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.7141910614 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.7136079021 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003651 -0.000000 -0.000696 Rot= 1.000000 -0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767608659 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009591 -0.000000000 0.000524545 2 8 0.000013409 -0.000000000 -0.000526727 3 1 -0.000004470 0.000000000 0.000001842 4 1 0.000000652 0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526727 RMS 0.000214648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406419 RMS 0.000174551 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6067D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11981 R2 -0.05586 0.07633 R3 0.24863 -0.11780 0.92049 R4 -0.03591 0.01928 0.02273 0.56124 A1 0.00692 -0.00593 0.04770 -0.00238 0.16144 A2 -0.17289 0.15033 -0.39723 0.02222 -0.01699 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38775 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01520 0.15879 0.56102 1.13642 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00000749 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 14.89860 -0.00041 -0.00000 0.00000 0.00000 14.89860 R2 13.85699 -0.00012 0.00001 -0.00002 -0.00001 13.85697 R3 1.82142 -0.00008 -0.00000 -0.00000 -0.00000 1.82141 R4 1.82141 -0.00000 -0.00000 -0.00000 -0.00000 1.82141 A1 1.82060 -0.00000 0.00000 -0.00000 -0.00000 1.82060 A2 2.12662 -0.00017 -0.00000 0.00001 0.00001 2.12663 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 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.983124D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.884 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3328 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9639 -DE/DX = -0.0001 ! ! R4 R(2,4) 0.9638 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.3126 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8463 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985350 RMS(Int)= 0.00475049 Iteration 2 RMS(Cart)= 0.00002410 RMS(Int)= 0.00475042 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475042 Iteration 1 RMS(Cart)= 0.00222459 RMS(Int)= 0.00107336 Iteration 2 RMS(Cart)= 0.00050265 RMS(Int)= 0.00116349 Iteration 3 RMS(Cart)= 0.00011362 RMS(Int)= 0.00120629 Iteration 4 RMS(Cart)= 0.00002569 RMS(Int)= 0.00121692 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121938 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121993 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092627 0.000000 -3.690457 2 8 0 -0.236510 0.000000 4.206232 3 1 0 0.531597 -0.000000 3.619797 4 1 0 -0.992643 -0.000000 3.608510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.898000 0.000000 3 H 7.336857 0.966382 0.000000 4 H 7.354247 0.963851 1.524282 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6855456 0.6925097 0.6914005 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6816176203 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6810345660 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003867 -0.000000 -0.009367 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767588703 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010407 -0.000000000 0.000521999 2 8 0.002011954 -0.000000000 -0.001929948 3 1 -0.002047955 0.000000000 0.001472358 4 1 0.000046407 0.000000000 -0.000064409 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047955 RMS 0.001095959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372989 RMS 0.000956140 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 0.11981 R2 -0.05586 0.07633 R3 0.24863 -0.11780 0.92049 R4 -0.03591 0.01928 0.02273 0.56124 A1 0.00692 -0.00593 0.04770 -0.00238 0.16144 A2 -0.17289 0.15033 -0.39723 0.02222 -0.01699 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38775 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01528 0.15880 0.56103 1.13817 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22046368D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953169 RMS(Int)= 0.00005498 Iteration 2 RMS(Cart)= 0.00005265 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.92506 -0.00076 0.00000 0.00000 -0.00000 14.92506 R2 13.86465 0.00024 0.00000 0.01854 0.01855 13.88320 R3 1.82620 -0.00237 0.00000 -0.00479 -0.00479 1.82141 R4 1.82141 0.00000 0.00000 -0.00001 -0.00001 1.82141 A1 1.82060 -0.00014 0.00000 0.00006 0.00006 1.82066 A2 2.13769 0.00033 0.00000 -0.01081 -0.01080 2.12689 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017266 0.001800 NO RMS Displacement 0.009524 0.001200 NO Predicted change in Energy=-6.099572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094660 0.000000 -3.690887 2 8 0 -0.239270 0.000000 4.205789 3 1 0 0.532896 -0.000000 3.628934 4 1 0 -0.989148 -0.000000 3.600246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.898000 0.000000 3 H 7.346672 0.963848 0.000000 4 H 7.345796 0.963846 1.522315 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7660311 0.6924959 0.6913896 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6933718634 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6927888129 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003642 -0.000000 -0.000696 Rot= 1.000000 -0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767594816 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009552 -0.000000000 0.000521813 2 8 0.000012966 -0.000000000 -0.000523823 3 1 -0.000004053 0.000000000 0.000001671 4 1 0.000000638 0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523823 RMS 0.000213494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404296 RMS 0.000173638 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5968D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11970 R2 -0.05579 0.07629 R3 0.24816 -0.11754 0.91881 R4 -0.03591 0.01928 0.02269 0.56124 A1 0.00689 -0.00591 0.04760 -0.00238 0.16144 A2 -0.17272 0.15021 -0.39643 0.02223 -0.01694 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38748 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01523 0.15879 0.56102 1.13437 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00000637 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 14.92506 -0.00040 -0.00000 0.00000 0.00000 14.92506 R2 13.88320 -0.00012 0.00001 -0.00002 -0.00001 13.88319 R3 1.82141 -0.00008 -0.00000 -0.00000 -0.00000 1.82141 R4 1.82141 -0.00000 -0.00000 -0.00000 -0.00000 1.82140 A1 1.82066 -0.00000 0.00000 -0.00000 -0.00000 1.82066 A2 2.12689 -0.00017 -0.00000 0.00001 0.00001 2.12690 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 0.000011 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-1.012997D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.898 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3467 -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) 104.3164 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8618 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985399 RMS(Int)= 0.00475055 Iteration 2 RMS(Cart)= 0.00002410 RMS(Int)= 0.00475049 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475049 Iteration 1 RMS(Cart)= 0.00222476 RMS(Int)= 0.00107341 Iteration 2 RMS(Cart)= 0.00050270 RMS(Int)= 0.00116354 Iteration 3 RMS(Cart)= 0.00011364 RMS(Int)= 0.00120634 Iteration 4 RMS(Cart)= 0.00002569 RMS(Int)= 0.00121698 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121943 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121999 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092416 -0.000000 -3.700969 2 8 0 -0.236540 0.000000 4.209718 3 1 0 0.531524 -0.000000 3.623232 4 1 0 -0.992750 -0.000000 3.612100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.912000 0.000000 3 H 7.350729 0.966379 0.000000 4 H 7.368282 0.963847 1.524315 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6669753 0.6900421 0.6889408 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6608707064 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6602877594 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003865 -0.000000 -0.009368 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767574931 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010358 -0.000000000 0.000519237 2 8 0.002011848 -0.000000000 -0.001927364 3 1 -0.002047815 0.000000000 0.001472574 4 1 0.000046325 0.000000000 -0.000064448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047815 RMS 0.001095456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372561 RMS 0.000955821 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 0.11970 R2 -0.05579 0.07629 R3 0.24816 -0.11754 0.91881 R4 -0.03591 0.01928 0.02269 0.56124 A1 0.00689 -0.00591 0.04760 -0.00238 0.16144 A2 -0.17272 0.15021 -0.39643 0.02223 -0.01694 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38748 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01531 0.15880 0.56103 1.13612 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22074727D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00951858 RMS(Int)= 0.00005483 Iteration 2 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.95151 -0.00076 0.00000 0.00000 -0.00000 14.95151 R2 13.89087 0.00024 0.00000 0.01852 0.01852 13.90939 R3 1.82619 -0.00237 0.00000 -0.00479 -0.00479 1.82140 R4 1.82141 0.00000 0.00000 -0.00001 -0.00001 1.82140 A1 1.82066 -0.00014 0.00000 0.00006 0.00006 1.82073 A2 2.13795 0.00033 0.00000 -0.01079 -0.01078 2.12717 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017244 0.001800 NO RMS Displacement 0.009511 0.001200 NO Predicted change in Energy=-6.101021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094443 -0.000000 -3.701398 2 8 0 -0.239296 -0.000000 4.209276 3 1 0 0.532819 0.000000 3.632357 4 1 0 -0.989262 0.000000 3.603847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.912000 0.000000 3 H 7.360531 0.963845 0.000000 4 H 7.359844 0.963843 1.522348 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7470760 0.6900284 0.6889298 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6726278423 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6720448991 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003633 -0.000000 -0.000695 Rot= 1.000000 -0.000000 0.000004 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767581045 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009511 0.000000000 0.000519049 2 8 0.000012471 0.000000000 -0.000520868 3 1 -0.000003581 -0.000000000 0.000001479 4 1 0.000000621 -0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520868 RMS 0.000212324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402148 RMS 0.000172715 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5881D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11961 R2 -0.05572 0.07625 R3 0.24773 -0.11730 0.91729 R4 -0.03592 0.01929 0.02265 0.56124 A1 0.00687 -0.00590 0.04751 -0.00238 0.16143 A2 -0.17257 0.15010 -0.39572 0.02223 -0.01690 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38725 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01525 0.15879 0.56102 1.13252 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00000507 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 14.95151 -0.00040 -0.00000 0.00000 0.00000 14.95151 R2 13.90939 -0.00012 0.00001 -0.00002 -0.00001 13.90938 R3 1.82140 -0.00008 -0.00000 -0.00000 -0.00000 1.82140 R4 1.82140 -0.00000 -0.00000 -0.00000 -0.00000 1.82140 A1 1.82073 -0.00000 0.00000 -0.00000 -0.00000 1.82073 A2 2.12717 -0.00017 -0.00000 0.00001 0.00001 2.12718 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 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.029158D-10 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) 7.3605 -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) 104.3201 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.8781 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985448 RMS(Int)= 0.00475064 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00475057 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475057 Iteration 1 RMS(Cart)= 0.00222495 RMS(Int)= 0.00107347 Iteration 2 RMS(Cart)= 0.00050276 RMS(Int)= 0.00116361 Iteration 3 RMS(Cart)= 0.00011366 RMS(Int)= 0.00120641 Iteration 4 RMS(Cart)= 0.00002570 RMS(Int)= 0.00121705 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121950 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122006 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092202 -0.000000 -3.711480 2 8 0 -0.236565 -0.000000 4.213205 3 1 0 0.531448 0.000000 3.626656 4 1 0 -0.992862 0.000000 3.615701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.926000 0.000000 3 H 7.364590 0.966376 0.000000 4 H 7.382329 0.963844 1.524349 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6485564 0.6875876 0.6864941 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6401982215 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6396153804 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003862 0.000000 -0.009368 Rot= 1.000000 0.000000 -0.000005 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767561232 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010309 0.000000000 0.000516444 2 8 0.002011725 0.000000000 -0.001924798 3 1 -0.002047656 -0.000000000 0.001472844 4 1 0.000046240 -0.000000000 -0.000064490 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047656 RMS 0.001094957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372131 RMS 0.000955503 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 0.11961 R2 -0.05572 0.07625 R3 0.24773 -0.11730 0.91729 R4 -0.03592 0.01929 0.02265 0.56124 A1 0.00687 -0.00590 0.04751 -0.00238 0.16143 A2 -0.17257 0.15010 -0.39572 0.02223 -0.01690 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38725 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01533 0.15880 0.56103 1.13426 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22110437D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00950734 RMS(Int)= 0.00005470 Iteration 2 RMS(Cart)= 0.00005240 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 14.97797 -0.00076 0.00000 0.00000 -0.00000 14.97797 R2 13.91706 0.00024 0.00000 0.01849 0.01850 13.93556 R3 1.82619 -0.00237 0.00000 -0.00479 -0.00479 1.82140 R4 1.82140 0.00000 0.00000 -0.00001 -0.00001 1.82139 A1 1.82073 -0.00014 0.00000 0.00006 0.00006 1.82079 A2 2.13824 0.00033 0.00000 -0.01078 -0.01077 2.12747 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017226 0.001800 NO RMS Displacement 0.009500 0.001200 NO Predicted change in Energy=-6.102836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094223 0.000000 -3.711909 2 8 0 -0.239318 0.000000 4.212763 3 1 0 0.532738 -0.000000 3.635771 4 1 0 -0.989379 -0.000000 3.607457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.926000 0.000000 3 H 7.374381 0.963841 0.000000 4 H 7.373901 0.963840 1.522381 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.7282096 0.6875740 0.6864832 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6519585363 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6513756990 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003625 0.000000 -0.000694 Rot= 1.000000 0.000000 0.000004 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767567348 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009470 -0.000000000 0.000516253 2 8 0.000011933 -0.000000000 -0.000517864 3 1 -0.000003066 0.000000000 0.000001271 4 1 0.000000603 0.000000000 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517864 RMS 0.000211137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399976 RMS 0.000171781 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5805D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11953 R2 -0.05566 0.07622 R3 0.24736 -0.11709 0.91594 R4 -0.03593 0.01929 0.02261 0.56125 A1 0.00684 -0.00589 0.04743 -0.00239 0.16143 A2 -0.17243 0.15000 -0.39509 0.02224 -0.01686 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38704 D1 -0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01528 0.15879 0.56103 1.13089 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 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 14.97797 -0.00040 -0.00000 0.00000 0.00000 14.97797 R2 13.93556 -0.00012 0.00001 -0.00001 -0.00001 13.93555 R3 1.82140 -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 2.12747 -0.00017 -0.00000 0.00001 0.00000 2.12748 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 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.045506D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.926 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3744 -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) 121.8952 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985494 RMS(Int)= 0.00475073 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00475067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475067 Iteration 1 RMS(Cart)= 0.00222515 RMS(Int)= 0.00107353 Iteration 2 RMS(Cart)= 0.00050283 RMS(Int)= 0.00116368 Iteration 3 RMS(Cart)= 0.00011368 RMS(Int)= 0.00120649 Iteration 4 RMS(Cart)= 0.00002570 RMS(Int)= 0.00121713 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121959 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122014 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091986 0.000000 -3.721992 2 8 0 -0.236586 0.000000 4.216691 3 1 0 0.531367 -0.000000 3.630070 4 1 0 -0.992977 -0.000000 3.619312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.940000 0.000000 3 H 7.378441 0.966373 0.000000 4 H 7.396386 0.963841 1.524383 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 431.6302700 0.6851463 0.6840604 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6195997619 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6190170253 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003859 0.000000 -0.009369 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767547607 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010260 -0.000000000 0.000513619 2 8 0.002011593 -0.000000000 -0.001922243 3 1 -0.002047486 0.000000000 0.001473160 4 1 0.000046153 0.000000000 -0.000064536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047486 RMS 0.001094461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371702 RMS 0.000955187 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 0.11953 R2 -0.05566 0.07622 R3 0.24736 -0.11709 0.91594 R4 -0.03593 0.01929 0.02261 0.56125 A1 0.00684 -0.00589 0.04743 -0.00239 0.16143 A2 -0.17243 0.15000 -0.39509 0.02224 -0.01686 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38704 D1 -0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01536 0.15880 0.56103 1.13263 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22152558D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949801 RMS(Int)= 0.00005459 Iteration 2 RMS(Cart)= 0.00005230 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.00443 -0.00076 0.00000 0.00000 -0.00000 15.00443 R2 13.94323 0.00024 0.00000 0.01848 0.01848 13.96172 R3 1.82618 -0.00237 0.00000 -0.00480 -0.00479 1.82139 R4 1.82140 0.00000 0.00000 -0.00001 -0.00001 1.82139 A1 1.82079 -0.00014 0.00000 0.00006 0.00006 1.82086 A2 2.13853 0.00033 0.00000 -0.01076 -0.01075 2.12778 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017210 0.001800 NO RMS Displacement 0.009490 0.001200 NO Predicted change in Energy=-6.104969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.094001 0.000000 -3.722420 2 8 0 -0.239337 0.000000 4.216250 3 1 0 0.532655 -0.000000 3.639178 4 1 0 -0.989500 -0.000000 3.611075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.940000 0.000000 3 H 7.388222 0.963838 0.000000 4 H 7.387968 0.963837 1.522414 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.7094227 0.6851327 0.6840496 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6313634829 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6307807500 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003619 0.000000 -0.000693 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767553725 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009428 -0.000000000 0.000513427 2 8 0.000011366 -0.000000000 -0.000514818 3 1 -0.000002520 0.000000000 0.000001052 4 1 0.000000582 0.000000000 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514818 RMS 0.000209935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397779 RMS 0.000170837 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5742D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11945 R2 -0.05562 0.07619 R3 0.24705 -0.11692 0.91477 R4 -0.03593 0.01930 0.02258 0.56125 A1 0.00682 -0.00588 0.04736 -0.00239 0.16142 A2 -0.17232 0.14992 -0.39456 0.02225 -0.01683 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38686 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01530 0.15879 0.56103 1.12949 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 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 15.00443 -0.00040 -0.00000 0.00000 0.00000 15.00443 R2 13.96172 -0.00012 0.00001 -0.00001 -0.00000 13.96171 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 1.82086 -0.00000 0.00000 -0.00000 -0.00000 1.82086 A2 2.12778 -0.00017 -0.00000 0.00001 0.00000 2.12778 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 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.058246D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.94 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.3882 -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) 104.3275 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9129 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985540 RMS(Int)= 0.00475084 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00475078 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475078 Iteration 1 RMS(Cart)= 0.00222536 RMS(Int)= 0.00107361 Iteration 2 RMS(Cart)= 0.00050290 RMS(Int)= 0.00116377 Iteration 3 RMS(Cart)= 0.00011370 RMS(Int)= 0.00120658 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121723 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121968 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122024 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091768 0.000000 -3.732503 2 8 0 -0.236604 0.000000 4.220178 3 1 0 0.531285 -0.000000 3.633477 4 1 0 -0.993095 -0.000000 3.622930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.954000 0.000000 3 H 7.392284 0.966370 0.000000 4 H 7.410452 0.963838 1.524416 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6120984 0.6827179 0.6816397 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5990749270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5984922935 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003856 -0.000000 -0.009370 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767534057 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010210 -0.000000000 0.000510764 2 8 0.002011456 -0.000000000 -0.001919693 3 1 -0.002047310 0.000000000 0.001473516 4 1 0.000046064 0.000000000 -0.000064586 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047310 RMS 0.001093968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371277 RMS 0.000954873 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 0.11945 R2 -0.05562 0.07619 R3 0.24705 -0.11692 0.91477 R4 -0.03593 0.01930 0.02258 0.56125 A1 0.00682 -0.00588 0.04736 -0.00239 0.16142 A2 -0.17232 0.14992 -0.39456 0.02225 -0.01683 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A2 D1 A2 0.38686 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01538 0.15880 0.56104 1.13122 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22200164D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949065 RMS(Int)= 0.00005451 Iteration 2 RMS(Cart)= 0.00005223 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.03088 -0.00075 0.00000 0.00000 -0.00000 15.03088 R2 13.96939 0.00024 0.00000 0.01846 0.01847 13.98786 R3 1.82618 -0.00237 0.00000 -0.00480 -0.00479 1.82138 R4 1.82139 0.00000 0.00000 -0.00001 -0.00001 1.82138 A1 1.82086 -0.00014 0.00000 0.00006 0.00006 1.82092 A2 2.13884 0.00034 0.00000 -0.01075 -0.01074 2.12810 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017199 0.001800 NO RMS Displacement 0.009483 0.001200 NO Predicted change in Energy=-6.107375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093778 0.000000 -3.732931 2 8 0 -0.239353 0.000000 4.219737 3 1 0 0.532570 -0.000000 3.642578 4 1 0 -0.989622 -0.000000 3.614699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.954000 0.000000 3 H 7.402057 0.963835 0.000000 4 H 7.402040 0.963833 1.522447 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6907083 0.6827044 0.6816289 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.6108422257 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.6102595958 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003613 0.000000 -0.000693 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767540177 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009385 -0.000000000 0.000510570 2 8 0.000010780 -0.000000000 -0.000511735 3 1 -0.000001955 0.000000000 0.000000825 4 1 0.000000560 0.000000000 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511735 RMS 0.000208719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395559 RMS 0.000169883 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5691D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11940 R2 -0.05558 0.07617 R3 0.24678 -0.11679 0.91379 R4 -0.03594 0.01930 0.02255 0.56125 A1 0.00681 -0.00587 0.04730 -0.00239 0.16142 A2 -0.17223 0.14986 -0.39412 0.02226 -0.01680 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38672 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01532 0.15879 0.56103 1.12832 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000083 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 15.03088 -0.00040 -0.00000 0.00000 0.00000 15.03088 R2 13.98786 -0.00011 0.00001 -0.00001 -0.00000 13.98786 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 1.82092 -0.00000 0.00000 -0.00000 -0.00000 1.82092 A2 2.12810 -0.00016 -0.00000 0.00000 0.00000 2.12810 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 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.069025D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.954 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4021 -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) 104.3312 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.931 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985584 RMS(Int)= 0.00475096 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00475090 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475090 Iteration 1 RMS(Cart)= 0.00222557 RMS(Int)= 0.00107369 Iteration 2 RMS(Cart)= 0.00050297 RMS(Int)= 0.00116386 Iteration 3 RMS(Cart)= 0.00011372 RMS(Int)= 0.00120668 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121733 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121978 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00122034 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091549 -0.000000 -3.743015 2 8 0 -0.236619 -0.000000 4.223665 3 1 0 0.531200 0.000000 3.636877 4 1 0 -0.993214 0.000000 3.626555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.968000 0.000000 3 H 7.406121 0.966367 0.000000 4 H 7.424524 0.963834 1.524450 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5940256 0.6803023 0.6792317 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5786233216 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5780407897 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003853 -0.000000 -0.009370 Rot= 1.000000 -0.000000 -0.000005 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767520582 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010159 0.000000000 0.000507880 2 8 0.002011317 0.000000000 -0.001917141 3 1 -0.002047133 -0.000000000 0.001473903 4 1 0.000045975 -0.000000000 -0.000064642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002047133 RMS 0.001093477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370857 RMS 0.000954562 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 0.11940 R2 -0.05558 0.07617 R3 0.24678 -0.11679 0.91379 R4 -0.03594 0.01930 0.02255 0.56125 A1 0.00681 -0.00587 0.04730 -0.00239 0.16142 A2 -0.17223 0.14986 -0.39412 0.02226 -0.01680 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38672 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01540 0.15880 0.56104 1.13006 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22252371D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948525 RMS(Int)= 0.00005445 Iteration 2 RMS(Cart)= 0.00005218 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.05734 -0.00075 0.00000 0.00000 -0.00000 15.05734 R2 13.99554 0.00024 0.00000 0.01845 0.01846 14.01400 R3 1.82617 -0.00237 0.00000 -0.00480 -0.00479 1.82138 R4 1.82138 0.00000 0.00000 -0.00001 -0.00001 1.82137 A1 1.82092 -0.00014 0.00000 0.00006 0.00006 1.82099 A2 2.13915 0.00034 0.00000 -0.01075 -0.01074 2.12842 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017190 0.001800 NO RMS Displacement 0.009478 0.001200 NO Predicted change in Energy=-6.110008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093554 -0.000000 -3.743442 2 8 0 -0.239367 -0.000000 4.223224 3 1 0 0.532484 0.000000 3.645974 4 1 0 -0.989745 0.000000 3.618327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.968000 0.000000 3 H 7.415888 0.963831 0.000000 4 H 7.416117 0.963830 1.522480 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group C1[X(ClH2O)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 432.6720616 0.6802890 0.6792210 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5903943190 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5898117907 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003608 -0.000000 -0.000692 Rot= 1.000000 -0.000000 0.000005 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767526705 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009340 0.000000000 0.000507684 2 8 0.000010184 0.000000000 -0.000508621 3 1 -0.000001381 -0.000000000 0.000000597 4 1 0.000000537 -0.000000000 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508621 RMS 0.000207491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393316 RMS 0.000168921 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5653D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11935 R2 -0.05555 0.07616 R3 0.24658 -0.11668 0.91300 R4 -0.03594 0.01931 0.02252 0.56125 A1 0.00679 -0.00586 0.04725 -0.00239 0.16141 A2 -0.17216 0.14981 -0.39378 0.02226 -0.01678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38660 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01534 0.15879 0.56103 1.12739 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 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 15.05734 -0.00039 -0.00000 0.00000 0.00000 15.05734 R2 14.01400 -0.00011 0.00001 -0.00000 0.00000 14.01400 R3 1.82138 -0.00007 -0.00000 0.00000 -0.00000 1.82138 R4 1.82137 -0.00000 -0.00000 -0.00000 -0.00000 1.82137 A1 1.82099 -0.00000 0.00000 -0.00000 -0.00000 1.82099 A2 2.12842 -0.00016 -0.00000 0.00000 -0.00000 2.12842 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 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.074161D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.968 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4159 -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) 104.3349 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9494 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985628 RMS(Int)= 0.00475109 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00475102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475102 Iteration 1 RMS(Cart)= 0.00222579 RMS(Int)= 0.00107378 Iteration 2 RMS(Cart)= 0.00050305 RMS(Int)= 0.00116396 Iteration 3 RMS(Cart)= 0.00011374 RMS(Int)= 0.00120678 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121743 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121989 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122045 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091328 -0.000000 -3.753526 2 8 0 -0.236633 -0.000000 4.227151 3 1 0 0.531114 0.000000 3.640274 4 1 0 -0.993335 0.000000 3.630183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.982000 0.000000 3 H 7.419953 0.966364 0.000000 4 H 7.438600 0.963831 1.524483 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5760391 0.6778996 0.6768365 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5582445736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5576621420 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003850 0.000000 -0.009371 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767507184 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010108 0.000000000 0.000504970 2 8 0.002011179 0.000000000 -0.001914579 3 1 -0.002046957 -0.000000000 0.001474314 4 1 0.000045886 -0.000000000 -0.000064704 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046957 RMS 0.001092988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370440 RMS 0.000954253 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 0.11935 R2 -0.05555 0.07616 R3 0.24658 -0.11668 0.91300 R4 -0.03594 0.01931 0.02252 0.56125 A1 0.00679 -0.00586 0.04725 -0.00239 0.16141 A2 -0.17216 0.14981 -0.39378 0.02226 -0.01678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38660 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01542 0.15880 0.56104 1.12913 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22308247D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948180 RMS(Int)= 0.00005441 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.08379 -0.00075 0.00000 0.00000 -0.00000 15.08379 R2 14.02168 0.00024 0.00000 0.01844 0.01845 14.04013 R3 1.82616 -0.00237 0.00000 -0.00480 -0.00479 1.82137 R4 1.82138 0.00000 0.00000 -0.00001 -0.00001 1.82137 A1 1.82099 -0.00014 0.00000 0.00006 0.00006 1.82105 A2 2.13947 0.00034 0.00000 -0.01074 -0.01073 2.12874 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017185 0.001800 NO RMS Displacement 0.009474 0.001200 NO Predicted change in Energy=-6.112823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093329 -0.000000 -3.753953 2 8 0 -0.239380 -0.000000 4.226711 3 1 0 0.532396 0.000000 3.649368 4 1 0 -0.989870 0.000000 3.621957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.982000 0.000000 3 H 7.429717 0.963828 0.000000 4 H 7.430197 0.963827 1.522513 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6534801 0.6778863 0.6768259 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5700193418 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5694369138 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003603 0.000000 -0.000691 Rot= 1.000000 0.000000 0.000005 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767513310 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009294 0.000000000 0.000504770 2 8 0.000009582 0.000000000 -0.000505481 3 1 -0.000000801 -0.000000000 0.000000370 4 1 0.000000513 -0.000000000 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505481 RMS 0.000206253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391054 RMS 0.000167950 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= -6.13D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5626D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11932 R2 -0.05553 0.07615 R3 0.24643 -0.11661 0.91241 R4 -0.03594 0.01931 0.02249 0.56125 A1 0.00679 -0.00586 0.04721 -0.00239 0.16141 A2 -0.17211 0.14977 -0.39353 0.02227 -0.01676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38652 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01535 0.15879 0.56103 1.12671 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 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 15.08379 -0.00039 -0.00000 0.00000 0.00000 15.08379 R2 14.04013 -0.00011 0.00001 -0.00000 0.00001 14.04014 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 1.82105 -0.00000 0.00000 -0.00000 -0.00000 1.82105 A2 2.12874 -0.00016 -0.00000 0.00000 -0.00000 2.12874 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 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.075281D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 7.982 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4297 -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) 104.3386 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9679 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985671 RMS(Int)= 0.00475122 Iteration 2 RMS(Cart)= 0.00002414 RMS(Int)= 0.00475115 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475115 Iteration 1 RMS(Cart)= 0.00222601 RMS(Int)= 0.00107387 Iteration 2 RMS(Cart)= 0.00050313 RMS(Int)= 0.00116406 Iteration 3 RMS(Cart)= 0.00011377 RMS(Int)= 0.00120689 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121754 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122000 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122056 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091107 -0.000000 -3.764037 2 8 0 -0.236645 -0.000000 4.230638 3 1 0 0.531027 0.000000 3.643668 4 1 0 -0.993457 -0.000000 3.633813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.996000 0.000000 3 H 7.433784 0.966362 0.000000 4 H 7.452679 0.963828 1.524516 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5581291 0.6755096 0.6744539 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5379383346 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5373560020 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003847 0.000000 -0.009372 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767493864 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010057 0.000000000 0.000502037 2 8 0.002011036 0.000000000 -0.001911999 3 1 -0.002046777 -0.000000000 0.001474735 4 1 0.000045799 -0.000000000 -0.000064772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046777 RMS 0.001092496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002370019 RMS 0.000953943 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 0.11932 R2 -0.05553 0.07615 R3 0.24643 -0.11661 0.91241 R4 -0.03594 0.01931 0.02249 0.56125 A1 0.00679 -0.00586 0.04721 -0.00239 0.16141 A2 -0.17211 0.14977 -0.39353 0.02227 -0.01676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38652 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01543 0.15880 0.56104 1.12845 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22366848D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948031 RMS(Int)= 0.00005440 Iteration 2 RMS(Cart)= 0.00005214 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.11025 -0.00075 0.00000 0.00000 -0.00000 15.11025 R2 14.04782 0.00024 0.00000 0.01844 0.01845 14.06626 R3 1.82616 -0.00237 0.00000 -0.00480 -0.00480 1.82136 R4 1.82137 0.00000 0.00000 -0.00001 -0.00001 1.82136 A1 1.82105 -0.00014 0.00000 0.00006 0.00006 1.82112 A2 2.13979 0.00034 0.00000 -0.01074 -0.01073 2.12907 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017183 0.001800 NO RMS Displacement 0.009473 0.001200 NO Predicted change in Energy=-6.115772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.093104 -0.000000 -3.764464 2 8 0 -0.239393 -0.000000 4.230198 3 1 0 0.532309 0.000000 3.652761 4 1 0 -0.989994 0.000000 3.625587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 7.996000 0.000000 3 H 7.443545 0.963824 0.000000 4 H 7.444278 0.963823 1.522545 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6349646 0.6754964 0.6744433 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5497169110 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5491345819 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003600 -0.000000 -0.000690 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767499992 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009246 0.000000000 0.000501830 2 8 0.000008973 0.000000000 -0.000502314 3 1 -0.000000214 -0.000000000 0.000000144 4 1 0.000000487 -0.000000000 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502314 RMS 0.000205004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388773 RMS 0.000166971 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5613D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11930 R2 -0.05552 0.07615 R3 0.24634 -0.11658 0.91201 R4 -0.03595 0.01932 0.02247 0.56125 A1 0.00678 -0.00586 0.04718 -0.00239 0.16141 A2 -0.17208 0.14976 -0.39338 0.02227 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38648 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01536 0.15879 0.56103 1.12628 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000000 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 15.11025 -0.00039 -0.00000 0.00000 0.00000 15.11025 R2 14.06626 -0.00011 0.00001 0.00000 0.00001 14.06627 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 1.82112 -0.00000 0.00000 -0.00000 -0.00000 1.82112 A2 2.12907 -0.00016 -0.00000 -0.00000 -0.00001 2.12906 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 0.000009 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.071216D-10 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) 7.4435 -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) 104.3423 -DE/DX = 0.0 ! ! A2 A(1,3,2) 121.9865 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985714 RMS(Int)= 0.00475135 Iteration 2 RMS(Cart)= 0.00002415 RMS(Int)= 0.00475129 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475129 Iteration 1 RMS(Cart)= 0.00222623 RMS(Int)= 0.00107396 Iteration 2 RMS(Cart)= 0.00050321 RMS(Int)= 0.00116416 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120700 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121765 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122011 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122067 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090886 -0.000000 -3.774549 2 8 0 -0.236657 -0.000000 4.234125 3 1 0 0.530940 0.000000 3.647062 4 1 0 -0.993579 -0.000000 3.637444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.010000 0.000000 3 H 7.447615 0.966359 0.000000 4 H 7.466759 0.963824 1.524549 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5402907 0.6731322 0.6720839 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5177043159 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5171220808 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003844 0.000000 -0.009373 Rot= 1.000000 0.000000 -0.000006 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767480621 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010004 0.000000000 0.000499081 2 8 0.002010874 0.000000000 -0.001909386 3 1 -0.002046580 -0.000000000 0.001475150 4 1 0.000045711 -0.000000000 -0.000064845 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046580 RMS 0.001091994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369576 RMS 0.000953624 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 0.11930 R2 -0.05552 0.07615 R3 0.24634 -0.11658 0.91201 R4 -0.03595 0.01932 0.02247 0.56125 A1 0.00678 -0.00586 0.04718 -0.00239 0.16141 A2 -0.17208 0.14976 -0.39338 0.02227 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38648 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01544 0.15880 0.56104 1.12801 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22427020D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948082 RMS(Int)= 0.00005441 Iteration 2 RMS(Cart)= 0.00005215 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.13671 -0.00075 0.00000 0.00000 -0.00000 15.13671 R2 14.07395 0.00024 0.00000 0.01844 0.01844 14.09240 R3 1.82615 -0.00237 0.00000 -0.00480 -0.00480 1.82136 R4 1.82136 0.00000 0.00000 -0.00001 -0.00001 1.82136 A1 1.82112 -0.00014 0.00000 0.00006 0.00006 1.82118 A2 2.14012 0.00034 0.00000 -0.01074 -0.01073 2.12939 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017185 0.001800 NO RMS Displacement 0.009473 0.001200 NO Predicted change in Energy=-6.118797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092879 -0.000000 -3.774975 2 8 0 -0.239407 0.000000 4.233685 3 1 0 0.532222 0.000000 3.656156 4 1 0 -0.990118 -0.000000 3.629217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.010000 0.000000 3 H 7.457376 0.963821 0.000000 4 H 7.458357 0.963820 1.522578 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.6165184 0.6731191 0.6720734 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5294867056 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5289044740 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003598 0.000000 -0.000690 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767486753 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009196 -0.000000000 0.000498862 2 8 0.000008344 -0.000000000 -0.000499117 3 1 0.000000394 0.000000000 -0.000000085 4 1 0.000000458 0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499117 RMS 0.000203743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386474 RMS 0.000165985 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5612D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11930 R2 -0.05552 0.07616 R3 0.24631 -0.11658 0.91182 R4 -0.03595 0.01932 0.02245 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17207 0.14975 -0.39333 0.02228 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38646 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01537 0.15879 0.56103 1.12610 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 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 15.13671 -0.00039 -0.00000 0.00000 0.00000 15.13671 R2 14.09240 -0.00011 0.00001 0.00001 0.00001 14.09241 R3 1.82136 -0.00007 -0.00000 0.00000 -0.00000 1.82136 R4 1.82136 -0.00000 -0.00000 -0.00000 -0.00000 1.82135 A1 1.82118 -0.00000 0.00000 -0.00000 -0.00000 1.82118 A2 2.12939 -0.00016 -0.00000 -0.00000 -0.00001 2.12938 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 0.000012 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.061035D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.01 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4574 -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) 104.346 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0048 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985756 RMS(Int)= 0.00475148 Iteration 2 RMS(Cart)= 0.00002415 RMS(Int)= 0.00475141 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475141 Iteration 1 RMS(Cart)= 0.00222645 RMS(Int)= 0.00107404 Iteration 2 RMS(Cart)= 0.00050328 RMS(Int)= 0.00116425 Iteration 3 RMS(Cart)= 0.00011381 RMS(Int)= 0.00120711 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121776 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122022 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122078 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090665 -0.000000 -3.785060 2 8 0 -0.236670 -0.000000 4.237611 3 1 0 0.530854 0.000000 3.650457 4 1 0 -0.993700 -0.000000 3.641073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.024000 0.000000 3 H 7.461448 0.966356 0.000000 4 H 7.480837 0.963821 1.524582 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5225207 0.6707673 0.6697263 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4975422745 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4969601358 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003841 -0.000000 -0.009373 Rot= 1.000000 -0.000000 -0.000006 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767467457 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009951 0.000000000 0.000496103 2 8 0.002010670 0.000000000 -0.001906722 3 1 -0.002046343 -0.000000000 0.001475539 4 1 0.000045623 -0.000000000 -0.000064920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046343 RMS 0.001091468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369084 RMS 0.000953286 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 0.11930 R2 -0.05552 0.07616 R3 0.24631 -0.11658 0.91182 R4 -0.03595 0.01932 0.02245 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17207 0.14975 -0.39333 0.02228 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38646 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01545 0.15880 0.56104 1.12783 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22487457D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948346 RMS(Int)= 0.00005445 Iteration 2 RMS(Cart)= 0.00005219 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.16316 -0.00074 0.00000 0.00000 -0.00000 15.16316 R2 14.10009 0.00025 0.00000 0.01844 0.01845 14.11854 R3 1.82615 -0.00237 0.00000 -0.00480 -0.00480 1.82135 R4 1.82136 0.00000 0.00000 -0.00001 -0.00001 1.82135 A1 1.82118 -0.00014 0.00000 0.00006 0.00006 1.82125 A2 2.14043 0.00034 0.00000 -0.01074 -0.01073 2.12970 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017190 0.001800 NO RMS Displacement 0.009476 0.001200 NO Predicted change in Energy=-6.121834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092656 -0.000000 -3.785486 2 8 0 -0.239422 -0.000000 4.237172 3 1 0 0.532136 0.000000 3.659554 4 1 0 -0.990240 0.000000 3.632842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.024000 0.000000 3 H 7.471210 0.963817 0.000000 4 H 7.472433 0.963817 1.522610 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5981443 0.6707543 0.6697159 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.5093284504 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.5087463151 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003597 -0.000000 -0.000689 Rot= 1.000000 -0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767473592 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009146 0.000000000 0.000495874 2 8 0.000007672 0.000000000 -0.000495870 3 1 0.000001042 -0.000000000 -0.000000341 4 1 0.000000431 -0.000000000 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495874 RMS 0.000202469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384155 RMS 0.000164991 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5624D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11931 R2 -0.05553 0.07617 R3 0.24634 -0.11661 0.91185 R4 -0.03595 0.01932 0.02243 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17208 0.14977 -0.39338 0.02228 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38649 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01537 0.15879 0.56103 1.12619 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 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 15.16316 -0.00038 -0.00000 0.00000 0.00000 15.16316 R2 14.11854 -0.00011 0.00001 0.00001 0.00002 14.11856 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 1.82125 -0.00000 0.00000 -0.00000 -0.00000 1.82124 A2 2.12970 -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 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.044509D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.024 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4712 -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) 104.3497 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0229 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985799 RMS(Int)= 0.00475160 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00475154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475154 Iteration 1 RMS(Cart)= 0.00222666 RMS(Int)= 0.00107413 Iteration 2 RMS(Cart)= 0.00050336 RMS(Int)= 0.00116435 Iteration 3 RMS(Cart)= 0.00011384 RMS(Int)= 0.00120721 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121787 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00122033 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122088 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090446 -0.000000 -3.795571 2 8 0 -0.236685 -0.000000 4.241098 3 1 0 0.530768 0.000000 3.653856 4 1 0 -0.993820 -0.000000 3.644699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.038000 0.000000 3 H 7.475284 0.966353 0.000000 4 H 7.494912 0.963818 1.524615 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5048021 0.6684149 0.6673811 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4774517616 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4768697178 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003837 0.000000 -0.009374 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767454373 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009897 0.000000000 0.000493102 2 8 0.002010443 0.000000000 -0.001904014 3 1 -0.002046079 -0.000000000 0.001475906 4 1 0.000045532 -0.000000000 -0.000064994 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046079 RMS 0.001090926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368557 RMS 0.000952934 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 0.11931 R2 -0.05553 0.07617 R3 0.24634 -0.11661 0.91185 R4 -0.03595 0.01932 0.02243 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17208 0.14977 -0.39338 0.02228 -0.01675 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38649 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01545 0.15880 0.56104 1.12792 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22546123D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00948805 RMS(Int)= 0.00005451 Iteration 2 RMS(Cart)= 0.00005225 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.18962 -0.00074 0.00000 0.00000 -0.00000 15.18962 R2 14.12624 0.00025 0.00000 0.01845 0.01845 14.14469 R3 1.82614 -0.00237 0.00000 -0.00480 -0.00480 1.82134 R4 1.82135 0.00000 0.00000 -0.00001 -0.00001 1.82134 A1 1.82125 -0.00014 0.00000 0.00006 0.00006 1.82131 A2 2.14075 0.00034 0.00000 -0.01075 -0.01074 2.13001 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017198 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-6.124781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092433 -0.000000 -3.795997 2 8 0 -0.239439 0.000000 4.240659 3 1 0 0.532051 0.000000 3.662957 4 1 0 -0.990361 -0.000000 3.636463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.038000 0.000000 3 H 7.485050 0.963813 0.000000 4 H 7.486503 0.963813 1.522643 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5798131 0.6684019 0.6673707 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4892415085 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4886594682 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003596 0.000000 -0.000688 Rot= 1.000000 0.000000 0.000006 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767460510 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009094 -0.000000000 0.000492881 2 8 0.000007001 -0.000000000 -0.000492594 3 1 0.000001679 0.000000000 -0.000000621 4 1 0.000000414 0.000000000 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492881 RMS 0.000201187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381820 RMS 0.000163990 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= -6.14D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5649D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11933 R2 -0.05555 0.07618 R3 0.24643 -0.11668 0.91208 R4 -0.03596 0.01933 0.02241 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17212 0.14980 -0.39354 0.02228 -0.01676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38654 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01537 0.15879 0.56103 1.12653 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 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 15.18962 -0.00038 -0.00000 0.00000 0.00000 15.18962 R2 14.14469 -0.00011 0.00001 0.00001 0.00002 14.14471 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 1.82131 0.00000 0.00000 -0.00000 -0.00000 1.82131 A2 2.13001 -0.00016 -0.00000 -0.00001 -0.00001 2.13000 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 0.000011 0.001200 YES Predicted change in Energy=-1.024365D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.038 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4851 -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) 104.3533 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0405 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985843 RMS(Int)= 0.00475172 Iteration 2 RMS(Cart)= 0.00002417 RMS(Int)= 0.00475165 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475165 Iteration 1 RMS(Cart)= 0.00222687 RMS(Int)= 0.00107421 Iteration 2 RMS(Cart)= 0.00050343 RMS(Int)= 0.00116444 Iteration 3 RMS(Cart)= 0.00011386 RMS(Int)= 0.00120730 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121797 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122042 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122098 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090227 -0.000000 -3.806083 2 8 0 -0.236702 -0.000000 4.244585 3 1 0 0.530684 0.000000 3.657260 4 1 0 -0.993938 -0.000000 3.648320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.052000 0.000000 3 H 7.489126 0.966350 0.000000 4 H 7.508982 0.963815 1.524648 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4870975 0.6660748 0.6650482 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4574320055 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4568500555 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003835 -0.000000 -0.009375 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767441368 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009843 0.000000000 0.000490087 2 8 0.002010268 0.000000000 -0.001901310 3 1 -0.002045861 -0.000000000 0.001476278 4 1 0.000045436 -0.000000000 -0.000065056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045861 RMS 0.001090400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002368075 RMS 0.000952597 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 0.11933 R2 -0.05555 0.07618 R3 0.24643 -0.11668 0.91208 R4 -0.03596 0.01933 0.02241 0.56125 A1 0.00678 -0.00586 0.04716 -0.00240 0.16141 A2 -0.17212 0.14980 -0.39354 0.02228 -0.01676 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38654 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01545 0.15880 0.56104 1.12826 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22595362D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949354 RMS(Int)= 0.00005458 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.21607 -0.00074 0.00000 0.00000 -0.00000 15.21607 R2 14.15240 0.00025 0.00000 0.01846 0.01846 14.17086 R3 1.82614 -0.00237 0.00000 -0.00480 -0.00480 1.82134 R4 1.82135 0.00000 0.00000 -0.00001 -0.00001 1.82134 A1 1.82131 -0.00014 0.00000 0.00006 0.00006 1.82137 A2 2.14105 0.00034 0.00000 -0.01075 -0.01074 2.13031 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017208 0.001800 NO RMS Displacement 0.009486 0.001200 NO Predicted change in Energy=-6.127254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.092212 -0.000000 -3.806508 2 8 0 -0.239459 -0.000000 4.244146 3 1 0 0.531969 0.000000 3.666366 4 1 0 -0.990479 0.000000 3.640078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.052000 0.000000 3 H 7.498896 0.963810 0.000000 4 H 7.500568 0.963810 1.522675 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5614308 0.6660619 0.6650379 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4692245809 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4686426342 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003596 -0.000000 -0.000688 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767447508 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009041 0.000000000 0.000489885 2 8 0.000006502 0.000000000 -0.000489397 3 1 0.000002135 -0.000000000 -0.000000810 4 1 0.000000404 -0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489885 RMS 0.000199922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379499 RMS 0.000162995 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5680D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11936 R2 -0.05558 0.07620 R3 0.24656 -0.11678 0.91248 R4 -0.03596 0.01933 0.02240 0.56125 A1 0.00679 -0.00586 0.04717 -0.00240 0.16141 A2 -0.17217 0.14984 -0.39377 0.02229 -0.01677 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38662 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01536 0.15879 0.56104 1.12707 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001224 RMS(Int)= 0.00000000 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 15.21607 -0.00038 -0.00000 0.00000 0.00000 15.21607 R2 14.17086 -0.00011 0.00001 0.00002 0.00002 14.17088 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 1.82137 -0.00000 0.00000 -0.00000 -0.00000 1.82137 A2 2.13031 -0.00016 -0.00000 -0.00001 -0.00001 2.13029 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=-1.001929D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.052 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.4989 -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) 104.357 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0577 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985887 RMS(Int)= 0.00475183 Iteration 2 RMS(Cart)= 0.00002417 RMS(Int)= 0.00475176 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475176 Iteration 1 RMS(Cart)= 0.00222707 RMS(Int)= 0.00107428 Iteration 2 RMS(Cart)= 0.00050350 RMS(Int)= 0.00116452 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120739 Iteration 4 RMS(Cart)= 0.00002576 RMS(Int)= 0.00121806 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122052 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122107 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090010 -0.000000 -3.816594 2 8 0 -0.236721 -0.000000 4.248072 3 1 0 0.530602 0.000000 3.660669 4 1 0 -0.994054 -0.000000 3.651935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.066000 0.000000 3 H 7.502974 0.966347 0.000000 4 H 7.523046 0.963811 1.524681 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4693853 0.6637470 0.6627275 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4374825559 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4369006984 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003832 0.000000 -0.009375 Rot= 1.000000 0.000000 -0.000007 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767428443 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009788 0.000000000 0.000487061 2 8 0.002010160 0.000000000 -0.001898613 3 1 -0.002045706 -0.000000000 0.001476646 4 1 0.000045334 -0.000000000 -0.000065094 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045706 RMS 0.001089896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367652 RMS 0.000952280 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 0.11936 R2 -0.05558 0.07620 R3 0.24656 -0.11678 0.91248 R4 -0.03596 0.01933 0.02240 0.56125 A1 0.00679 -0.00586 0.04717 -0.00240 0.16141 A2 -0.17217 0.14984 -0.39377 0.02229 -0.01677 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38662 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01545 0.15880 0.56104 1.12880 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22632808D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00949949 RMS(Int)= 0.00005465 Iteration 2 RMS(Cart)= 0.00005239 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.24253 -0.00074 0.00000 0.00000 -0.00000 15.24253 R2 14.17857 0.00025 0.00000 0.01846 0.01847 14.19704 R3 1.82613 -0.00237 0.00000 -0.00480 -0.00480 1.82133 R4 1.82134 0.00000 0.00000 -0.00001 -0.00001 1.82133 A1 1.82137 -0.00014 0.00000 0.00006 0.00006 1.82144 A2 2.14135 0.00034 0.00000 -0.01076 -0.01075 2.13060 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017219 0.001800 NO RMS Displacement 0.009492 0.001200 NO Predicted change in Energy=-6.129136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091993 -0.000000 -3.817019 2 8 0 -0.239482 0.000000 4.247633 3 1 0 0.531888 0.000000 3.669781 4 1 0 -0.990596 -0.000000 3.643686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.066000 0.000000 3 H 7.512749 0.963807 0.000000 4 H 7.514626 0.963807 1.522708 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5429980 0.6637341 0.6627172 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4492773617 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4486955075 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003596 0.000000 -0.000687 Rot= 1.000000 0.000000 0.000007 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767434585 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008987 -0.000000000 0.000486882 2 8 0.000006166 -0.000000000 -0.000486278 3 1 0.000002424 0.000000000 -0.000000912 4 1 0.000000397 0.000000000 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486882 RMS 0.000198672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377183 RMS 0.000162003 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5713D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11940 R2 -0.05561 0.07623 R3 0.24672 -0.11689 0.91298 R4 -0.03596 0.01933 0.02239 0.56125 A1 0.00679 -0.00587 0.04718 -0.00240 0.16141 A2 -0.17223 0.14990 -0.39405 0.02229 -0.01678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38672 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01536 0.15879 0.56104 1.12774 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 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 15.24253 -0.00038 -0.00000 0.00000 0.00000 15.24253 R2 14.19704 -0.00011 0.00001 0.00002 0.00003 14.19706 R3 1.82133 -0.00006 -0.00000 0.00000 -0.00000 1.82133 R4 1.82133 -0.00000 -0.00000 -0.00000 -0.00000 1.82133 A1 1.82144 -0.00000 0.00000 -0.00000 -0.00000 1.82144 A2 2.13060 -0.00016 -0.00000 -0.00001 -0.00002 2.13058 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=-9.798215D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.066 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5127 -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) 104.3606 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0743 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985931 RMS(Int)= 0.00475193 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00475186 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475186 Iteration 1 RMS(Cart)= 0.00222726 RMS(Int)= 0.00107435 Iteration 2 RMS(Cart)= 0.00050356 RMS(Int)= 0.00116459 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120747 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121814 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122060 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122116 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089794 -0.000000 -3.827105 2 8 0 -0.236743 -0.000000 4.251558 3 1 0 0.530522 0.000000 3.664085 4 1 0 -0.994168 -0.000000 3.655544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.080000 0.000000 3 H 7.516829 0.966344 0.000000 4 H 7.537103 0.963808 1.524714 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4516278 0.6614313 0.6604189 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4176030172 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4170212509 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003829 -0.000000 -0.009376 Rot= 1.000000 -0.000000 -0.000007 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767415597 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009734 0.000000000 0.000484056 2 8 0.002010123 0.000000000 -0.001895890 3 1 -0.002045640 -0.000000000 0.001477014 4 1 0.000045251 -0.000000000 -0.000065181 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045640 RMS 0.001089415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367295 RMS 0.000951992 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 0.11940 R2 -0.05561 0.07623 R3 0.24672 -0.11689 0.91298 R4 -0.03596 0.01933 0.02239 0.56125 A1 0.00679 -0.00587 0.04718 -0.00240 0.16141 A2 -0.17223 0.14990 -0.39405 0.02229 -0.01678 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38672 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01544 0.15880 0.56104 1.12947 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22686890D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00950785 RMS(Int)= 0.00005476 Iteration 2 RMS(Cart)= 0.00005249 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.26899 -0.00073 0.00000 0.00000 -0.00000 15.26899 R2 14.20475 0.00025 0.00000 0.01848 0.01848 14.22323 R3 1.82613 -0.00237 0.00000 -0.00480 -0.00480 1.82132 R4 1.82133 0.00000 0.00000 -0.00001 -0.00001 1.82133 A1 1.82144 -0.00014 0.00000 0.00006 0.00006 1.82150 A2 2.14164 0.00034 0.00000 -0.01077 -0.01076 2.13088 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017234 0.001800 NO RMS Displacement 0.009500 0.001200 NO Predicted change in Energy=-6.131849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091775 -0.000000 -3.827529 2 8 0 -0.239508 -0.000000 4.251120 3 1 0 0.531810 0.000000 3.673205 4 1 0 -0.990709 -0.000000 3.647287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.080000 0.000000 3 H 7.526611 0.963804 0.000000 4 H 7.528676 0.963804 1.522740 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5248611 0.6614186 0.6604087 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4294010209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4288192579 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003597 -0.000000 -0.000686 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767421741 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008932 0.000000000 0.000483863 2 8 0.000005734 0.000000000 -0.000483151 3 1 0.000002857 -0.000000000 -0.000001070 4 1 0.000000341 -0.000000000 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483863 RMS 0.000197417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374813 RMS 0.000160987 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5761D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11945 R2 -0.05564 0.07625 R3 0.24693 -0.11703 0.91359 R4 -0.03596 0.01933 0.02238 0.56125 A1 0.00681 -0.00587 0.04722 -0.00240 0.16141 A2 -0.17231 0.14995 -0.39438 0.02229 -0.01680 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38684 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01535 0.15879 0.56104 1.12854 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00001359 RMS(Int)= 0.00000000 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 15.26899 -0.00037 -0.00000 0.00000 0.00000 15.26899 R2 14.22323 -0.00011 0.00001 0.00002 0.00002 14.22326 R3 1.82132 -0.00006 -0.00000 0.00000 -0.00000 1.82132 R4 1.82133 -0.00000 -0.00000 -0.00000 -0.00000 1.82132 A1 1.82150 0.00000 0.00000 0.00000 0.00000 1.82150 A2 2.13088 -0.00016 -0.00000 -0.00001 -0.00002 2.13086 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 0.000023 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-9.667928D-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) 7.5266 -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) 104.3642 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.0902 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985976 RMS(Int)= 0.00475201 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00475195 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475195 Iteration 1 RMS(Cart)= 0.00222745 RMS(Int)= 0.00107441 Iteration 2 RMS(Cart)= 0.00050362 RMS(Int)= 0.00116466 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120754 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121821 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122067 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122123 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089579 0.000000 -3.837616 2 8 0 -0.236767 0.000000 4.255045 3 1 0 0.530444 -0.000000 3.667507 4 1 0 -0.994279 -0.000000 3.659146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.094000 0.000000 3 H 7.530691 0.966341 0.000000 4 H 7.551154 0.963805 1.524747 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4337279 0.6591278 0.6581223 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3977926726 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3972109964 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003827 0.000000 -0.009377 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767402830 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009679 -0.000000000 0.000481070 2 8 0.002010176 -0.000000000 -0.001893162 3 1 -0.002045710 0.000000000 0.001477400 4 1 0.000045213 0.000000000 -0.000065308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045710 RMS 0.001088973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002367051 RMS 0.000951752 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 0.11945 R2 -0.05564 0.07625 R3 0.24693 -0.11703 0.91359 R4 -0.03596 0.01933 0.02238 0.56125 A1 0.00681 -0.00587 0.04722 -0.00240 0.16141 A2 -0.17231 0.14995 -0.39438 0.02229 -0.01680 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38684 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01543 0.15880 0.56104 1.13027 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22746661D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00951681 RMS(Int)= 0.00005487 Iteration 2 RMS(Cart)= 0.00005260 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.29544 -0.00073 0.00000 0.00000 -0.00000 15.29544 R2 14.23094 0.00025 0.00000 0.01849 0.01850 14.24944 R3 1.82612 -0.00237 0.00000 -0.00481 -0.00480 1.82132 R4 1.82133 0.00000 0.00000 -0.00001 -0.00001 1.82132 A1 1.82150 -0.00014 0.00000 0.00006 0.00006 1.82156 A2 2.14191 0.00034 0.00000 -0.01078 -0.01077 2.13114 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017250 0.001800 NO RMS Displacement 0.009509 0.001200 NO Predicted change in Energy=-6.134846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091559 -0.000000 -3.838040 2 8 0 -0.239537 0.000000 4.254607 3 1 0 0.531734 0.000000 3.676635 4 1 0 -0.990820 -0.000000 3.650880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.094000 0.000000 3 H 7.540480 0.963800 0.000000 4 H 7.542718 0.963801 1.522772 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.5065847 0.6591151 0.6581122 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.4095936177 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.4090119447 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003599 -0.000000 -0.000685 Rot= 1.000000 -0.000000 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767408978 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008876 -0.000000000 0.000480858 2 8 0.000005431 -0.000000000 -0.000480060 3 1 0.000003118 0.000000000 -0.000001165 4 1 0.000000327 0.000000000 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480858 RMS 0.000196172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372481 RMS 0.000159987 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= -6.15D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 5.0454D-01 6.5812D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11950 R2 -0.05568 0.07628 R3 0.24715 -0.11717 0.91428 R4 -0.03596 0.01933 0.02237 0.56125 A1 0.00682 -0.00588 0.04726 -0.00240 0.16141 A2 -0.17239 0.15002 -0.39475 0.02230 -0.01683 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38696 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01534 0.15879 0.56104 1.12944 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00001431 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 15.29544 -0.00037 -0.00000 0.00000 0.00000 15.29544 R2 14.24944 -0.00011 0.00001 0.00002 0.00003 14.24947 R3 1.82132 -0.00006 -0.00000 0.00000 -0.00000 1.82132 R4 1.82132 -0.00000 -0.00000 -0.00000 -0.00000 1.82132 A1 1.82156 0.00000 0.00000 0.00000 0.00000 1.82156 A2 2.13114 -0.00016 -0.00000 -0.00001 -0.00002 2.13113 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 0.000025 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-9.500446D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.094 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5405 -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) 104.3678 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1055 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986022 RMS(Int)= 0.00475209 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00475202 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475202 Iteration 1 RMS(Cart)= 0.00222763 RMS(Int)= 0.00107446 Iteration 2 RMS(Cart)= 0.00050368 RMS(Int)= 0.00116472 Iteration 3 RMS(Cart)= 0.00011393 RMS(Int)= 0.00120761 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121828 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122074 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122130 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089367 -0.000000 -3.848127 2 8 0 -0.236796 0.000000 4.258532 3 1 0 0.530369 0.000000 3.670937 4 1 0 -0.994388 -0.000000 3.662741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.108000 0.000000 3 H 7.544561 0.966338 0.000000 4 H 7.565197 0.963802 1.524779 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4159318 0.6568362 0.6558377 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3780521650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3774705776 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003824 -0.000000 -0.009377 Rot= 1.000000 -0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767390143 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009624 -0.000000000 0.000478097 2 8 0.002010203 -0.000000000 -0.001890383 3 1 -0.002045737 0.000000000 0.001477727 4 1 0.000045158 0.000000000 -0.000065442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045737 RMS 0.001088507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366752 RMS 0.000951490 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 0.11950 R2 -0.05568 0.07628 R3 0.24715 -0.11717 0.91428 R4 -0.03596 0.01933 0.02237 0.56125 A1 0.00682 -0.00588 0.04726 -0.00240 0.16141 A2 -0.17239 0.15002 -0.39475 0.02230 -0.01683 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38696 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01543 0.15880 0.56105 1.13117 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22798445D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00952609 RMS(Int)= 0.00005498 Iteration 2 RMS(Cart)= 0.00005271 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000099 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 15.32190 -0.00073 0.00000 0.00000 -0.00000 15.32190 R2 14.25715 0.00025 0.00000 0.01851 0.01851 14.27567 R3 1.82611 -0.00237 0.00000 -0.00481 -0.00480 1.82131 R4 1.82132 0.00000 0.00000 -0.00001 -0.00001 1.82131 A1 1.82156 -0.00014 0.00000 0.00006 0.00006 1.82163 A2 2.14218 0.00035 0.00000 -0.01079 -0.01078 2.13140 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017266 0.001800 NO RMS Displacement 0.009518 0.001200 NO Predicted change in Energy=-6.137442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091345 0.000000 -3.848551 2 8 0 -0.239570 0.000000 4.258094 3 1 0 0.531661 -0.000000 3.680074 4 1 0 -0.990928 -0.000000 3.654466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.108000 0.000000 3 H 7.554358 0.963797 0.000000 4 H 7.556752 0.963797 1.522804 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4883681 0.6568237 0.6558276 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3898554905 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3892739064 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003601 0.000000 -0.000685 Rot= 1.000000 0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767396293 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008819 -0.000000000 0.000477877 2 8 0.000005152 -0.000000000 -0.000476974 3 1 0.000003341 0.000000000 -0.000001249 4 1 0.000000326 0.000000000 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477877 RMS 0.000194933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370185 RMS 0.000159002 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5866D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11956 R2 -0.05573 0.07631 R3 0.24740 -0.11733 0.91506 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00684 -0.00589 0.04731 -0.00240 0.16141 A2 -0.17248 0.15009 -0.39516 0.02230 -0.01685 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38711 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01533 0.15879 0.56104 1.13044 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00001579 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 15.32190 -0.00037 -0.00000 0.00000 0.00000 15.32190 R2 14.27567 -0.00011 0.00001 0.00002 0.00003 14.27570 R3 1.82131 -0.00006 -0.00000 0.00000 -0.00000 1.82131 R4 1.82131 -0.00000 -0.00000 -0.00000 -0.00000 1.82131 A1 1.82163 0.00000 0.00000 0.00000 0.00000 1.82163 A2 2.13140 -0.00016 -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 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-9.274885D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.108 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5544 -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) 122.1202 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986069 RMS(Int)= 0.00475215 Iteration 2 RMS(Cart)= 0.00002420 RMS(Int)= 0.00475209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475209 Iteration 1 RMS(Cart)= 0.00222779 RMS(Int)= 0.00107450 Iteration 2 RMS(Cart)= 0.00050373 RMS(Int)= 0.00116477 Iteration 3 RMS(Cart)= 0.00011395 RMS(Int)= 0.00120766 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121833 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122079 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122135 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089157 -0.000000 -3.858639 2 8 0 -0.236828 0.000000 4.262019 3 1 0 0.530296 0.000000 3.674375 4 1 0 -0.994494 -0.000000 3.666326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.122000 0.000000 3 H 7.558440 0.966335 0.000000 4 H 7.579230 0.963799 1.524812 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3983049 0.6545566 0.6535650 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3583813391 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3577998395 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003822 -0.000000 -0.009378 Rot= 1.000000 -0.000000 -0.000008 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767377535 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009569 -0.000000000 0.000475139 2 8 0.002010150 -0.000000000 -0.001887553 3 1 -0.002045665 0.000000000 0.001477969 4 1 0.000045084 0.000000000 -0.000065554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045665 RMS 0.001087998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366343 RMS 0.000951184 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 0.11956 R2 -0.05573 0.07631 R3 0.24740 -0.11733 0.91506 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00684 -0.00589 0.04731 -0.00240 0.16141 A2 -0.17248 0.15009 -0.39516 0.02230 -0.01685 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38711 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01542 0.15880 0.56105 1.13218 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22839539D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953598 RMS(Int)= 0.00005511 Iteration 2 RMS(Cart)= 0.00005282 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.34836 -0.00073 0.00000 0.00000 -0.00000 15.34836 R2 14.28338 0.00025 0.00000 0.01852 0.01853 14.30191 R3 1.82611 -0.00237 0.00000 -0.00481 -0.00480 1.82131 R4 1.82132 0.00001 0.00000 -0.00001 -0.00001 1.82131 A1 1.82163 -0.00014 0.00000 0.00006 0.00006 1.82169 A2 2.14243 0.00035 0.00000 -0.01080 -0.01079 2.13164 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017284 0.001800 NO RMS Displacement 0.009528 0.001200 NO Predicted change in Energy=-6.139504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.091134 -0.000000 -3.859062 2 8 0 -0.239607 -0.000000 4.261581 3 1 0 0.531591 0.000000 3.683522 4 1 0 -0.991032 -0.000000 3.658041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.122000 0.000000 3 H 7.568246 0.963794 0.000000 4 H 7.570776 0.963794 1.522836 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4703387 0.6545441 0.6535550 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3701866480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3696051515 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003603 -0.000000 -0.000684 Rot= 1.000000 -0.000000 0.000008 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767383687 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008762 0.000000000 0.000474915 2 8 0.000004831 0.000000000 -0.000473898 3 1 0.000003615 -0.000000000 -0.000001354 4 1 0.000000316 -0.000000000 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474915 RMS 0.000193701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367895 RMS 0.000158020 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5924D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11962 R2 -0.05577 0.07634 R3 0.24767 -0.11750 0.91595 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00685 -0.00590 0.04735 -0.00240 0.16142 A2 -0.17258 0.15017 -0.39561 0.02230 -0.01688 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38726 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01532 0.15879 0.56104 1.13157 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00001699 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 15.34836 -0.00037 -0.00000 0.00000 0.00000 15.34836 R2 14.30191 -0.00011 0.00001 0.00002 0.00003 14.30194 R3 1.82131 -0.00006 -0.00000 0.00000 -0.00000 1.82131 R4 1.82131 -0.00000 -0.00000 -0.00000 -0.00000 1.82131 A1 1.82169 0.00000 0.00000 0.00000 0.00000 1.82169 A2 2.13164 -0.00016 -0.00000 -0.00002 -0.00002 2.13162 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 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-9.037464D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.122 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5682 -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) 104.375 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1341 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986117 RMS(Int)= 0.00475220 Iteration 2 RMS(Cart)= 0.00002420 RMS(Int)= 0.00475214 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475214 Iteration 1 RMS(Cart)= 0.00222795 RMS(Int)= 0.00107453 Iteration 2 RMS(Cart)= 0.00050377 RMS(Int)= 0.00116481 Iteration 3 RMS(Cart)= 0.00011396 RMS(Int)= 0.00120770 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121837 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122083 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122139 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088948 0.000000 -3.869150 2 8 0 -0.236864 0.000000 4.265506 3 1 0 0.530227 -0.000000 3.677824 4 1 0 -0.994596 -0.000000 3.669902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.136000 0.000000 3 H 7.572330 0.966332 0.000000 4 H 7.593254 0.963795 1.524844 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3807457 0.6522889 0.6513040 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3387794386 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3381980255 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003819 0.000000 -0.009378 Rot= 1.000000 0.000000 -0.000008 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767365006 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009514 -0.000000000 0.000472197 2 8 0.002010064 -0.000000000 -0.001884695 3 1 -0.002045563 0.000000000 0.001478152 4 1 0.000045013 0.000000000 -0.000065654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045563 RMS 0.001087470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365893 RMS 0.000950862 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 0.11962 R2 -0.05577 0.07634 R3 0.24767 -0.11750 0.91595 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00685 -0.00590 0.04735 -0.00240 0.16142 A2 -0.17258 0.15017 -0.39561 0.02230 -0.01688 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38726 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01540 0.15880 0.56105 1.13331 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22873229D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00954648 RMS(Int)= 0.00005524 Iteration 2 RMS(Cart)= 0.00005295 RMS(Int)= 0.00000429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000429 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.37481 -0.00073 0.00000 0.00000 -0.00000 15.37481 R2 14.30963 0.00025 0.00000 0.01854 0.01855 14.32818 R3 1.82610 -0.00237 0.00000 -0.00481 -0.00480 1.82130 R4 1.82131 0.00001 0.00000 -0.00001 -0.00001 1.82130 A1 1.82169 -0.00014 0.00000 0.00006 0.00006 1.82175 A2 2.14267 0.00035 0.00000 -0.01081 -0.01080 2.13187 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017302 0.001800 NO RMS Displacement 0.009539 0.001200 NO Predicted change in Energy=-6.141194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090924 0.000000 -3.869572 2 8 0 -0.239649 0.000000 4.265068 3 1 0 0.531524 -0.000000 3.686979 4 1 0 -0.991133 -0.000000 3.661607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.136000 0.000000 3 H 7.582145 0.963791 0.000000 4 H 7.584790 0.963791 1.522868 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4524158 0.6522764 0.6512941 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3505864202 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3500050101 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003605 -0.000000 -0.000684 Rot= 1.000000 -0.000000 0.000008 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767371160 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008704 -0.000000000 0.000471972 2 8 0.000004521 -0.000000000 -0.000470850 3 1 0.000003879 0.000000000 -0.000001454 4 1 0.000000304 0.000000000 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471972 RMS 0.000192478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365618 RMS 0.000157044 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5986D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11969 R2 -0.05582 0.07638 R3 0.24796 -0.11768 0.91692 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00687 -0.00591 0.04740 -0.00240 0.16142 A2 -0.17269 0.15025 -0.39610 0.02230 -0.01691 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38743 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01531 0.15879 0.56104 1.13280 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00001802 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 15.37481 -0.00037 -0.00000 0.00000 0.00000 15.37481 R2 14.32818 -0.00011 0.00001 0.00003 0.00003 14.32821 R3 1.82130 -0.00006 -0.00000 0.00000 -0.00000 1.82130 R4 1.82130 -0.00000 -0.00000 -0.00000 -0.00000 1.82130 A1 1.82175 0.00000 0.00000 0.00000 0.00000 1.82175 A2 2.13187 -0.00015 -0.00000 -0.00002 -0.00002 2.13185 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 0.000031 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.807407D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.136 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5821 -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) 104.3786 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1471 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986165 RMS(Int)= 0.00475224 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00475217 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475217 Iteration 1 RMS(Cart)= 0.00222809 RMS(Int)= 0.00107456 Iteration 2 RMS(Cart)= 0.00050381 RMS(Int)= 0.00116483 Iteration 3 RMS(Cart)= 0.00011397 RMS(Int)= 0.00120773 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121840 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122086 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122142 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088743 -0.000000 -3.879661 2 8 0 -0.236904 0.000000 4.268993 3 1 0 0.530160 0.000000 3.681281 4 1 0 -0.994695 -0.000000 3.673469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.150000 0.000000 3 H 7.586230 0.966329 0.000000 4 H 7.607267 0.963792 1.524875 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3632182 0.6500329 0.6490548 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3192459963 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3186646685 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003817 -0.000000 -0.009379 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767352554 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009459 -0.000000000 0.000469276 2 8 0.002009972 -0.000000000 -0.001881812 3 1 -0.002045458 0.000000000 0.001478284 4 1 0.000044945 0.000000000 -0.000065748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045458 RMS 0.001086933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365424 RMS 0.000950533 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 0.11969 R2 -0.05582 0.07638 R3 0.24796 -0.11768 0.91692 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00687 -0.00591 0.04740 -0.00240 0.16142 A2 -0.17269 0.15025 -0.39610 0.02230 -0.01691 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38743 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01539 0.15880 0.56105 1.13454 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22900561D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00955749 RMS(Int)= 0.00005538 Iteration 2 RMS(Cart)= 0.00005308 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.40127 -0.00072 0.00000 0.00000 -0.00000 15.40127 R2 14.33590 0.00025 0.00000 0.01856 0.01857 14.35446 R3 1.82610 -0.00237 0.00000 -0.00481 -0.00480 1.82129 R4 1.82130 0.00001 0.00000 -0.00001 -0.00001 1.82130 A1 1.82175 -0.00014 0.00000 0.00006 0.00006 1.82181 A2 2.14290 0.00035 0.00000 -0.01083 -0.01082 2.13208 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017322 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-6.142566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090717 0.000000 -3.880083 2 8 0 -0.239694 0.000000 4.268555 3 1 0 0.531459 -0.000000 3.690447 4 1 0 -0.991230 -0.000000 3.665163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.150000 0.000000 3 H 7.596054 0.963788 0.000000 4 H 7.598793 0.963788 1.522899 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4345675 0.6500205 0.6490449 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3310543314 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3304730067 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003608 0.000000 -0.000683 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767358710 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008646 -0.000000000 0.000469050 2 8 0.000004244 -0.000000000 -0.000467839 3 1 0.000004110 0.000000000 -0.000001541 4 1 0.000000292 0.000000000 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469050 RMS 0.000191266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363357 RMS 0.000156074 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6051D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11976 R2 -0.05588 0.07641 R3 0.24827 -0.11788 0.91798 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00688 -0.00592 0.04745 -0.00240 0.16142 A2 -0.17280 0.15034 -0.39663 0.02230 -0.01694 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38761 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01529 0.15879 0.56104 1.13412 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00001889 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 15.40127 -0.00036 -0.00000 0.00000 0.00000 15.40127 R2 14.35446 -0.00011 0.00001 0.00003 0.00003 14.35450 R3 1.82129 -0.00006 -0.00000 0.00000 -0.00000 1.82129 R4 1.82130 -0.00000 -0.00000 -0.00000 -0.00000 1.82129 A1 1.82181 0.00000 0.00000 0.00000 0.00000 1.82181 A2 2.13208 -0.00015 -0.00000 -0.00002 -0.00002 2.13206 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 0.000032 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-8.595464D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.15 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.5961 -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) 104.3821 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1594 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986215 RMS(Int)= 0.00475226 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00475219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475219 Iteration 1 RMS(Cart)= 0.00222822 RMS(Int)= 0.00107457 Iteration 2 RMS(Cart)= 0.00050385 RMS(Int)= 0.00116485 Iteration 3 RMS(Cart)= 0.00011398 RMS(Int)= 0.00120774 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121842 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122088 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122144 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088539 -0.000000 -3.890171 2 8 0 -0.236949 0.000000 4.272479 3 1 0 0.530097 0.000000 3.684749 4 1 0 -0.994791 -0.000000 3.677025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.164000 0.000000 3 H 7.600140 0.966326 0.000000 4 H 7.621270 0.963789 1.524907 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3457103 0.6477886 0.6468172 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2997806178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2991993744 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003814 -0.000000 -0.009379 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767340180 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009404 -0.000000000 0.000466378 2 8 0.002009884 -0.000000000 -0.001878907 3 1 -0.002045359 0.000000000 0.001478368 4 1 0.000044879 0.000000000 -0.000065839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045359 RMS 0.001086391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364947 RMS 0.000950200 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 0.11976 R2 -0.05588 0.07641 R3 0.24827 -0.11788 0.91798 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00688 -0.00592 0.04745 -0.00240 0.16142 A2 -0.17280 0.15034 -0.39663 0.02230 -0.01694 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38761 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01537 0.15880 0.56105 1.13586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22921712D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00956886 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00005321 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.42772 -0.00072 0.00000 0.00000 -0.00000 15.42772 R2 14.36218 0.00025 0.00000 0.01858 0.01858 14.38077 R3 1.82609 -0.00236 0.00000 -0.00481 -0.00480 1.82129 R4 1.82130 0.00001 0.00000 -0.00001 -0.00001 1.82129 A1 1.82181 -0.00014 0.00000 0.00006 0.00006 1.82187 A2 2.14311 0.00035 0.00000 -0.01084 -0.01083 2.13228 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017342 0.001800 NO RMS Displacement 0.009561 0.001200 NO Predicted change in Energy=-6.143629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090513 -0.000000 -3.890594 2 8 0 -0.239745 -0.000000 4.272042 3 1 0 0.531399 0.000000 3.693925 4 1 0 -0.991323 -0.000000 3.668708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.164000 0.000000 3 H 7.609974 0.963785 0.000000 4 H 7.612786 0.963785 1.522930 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.4167854 0.6477763 0.6468073 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.3115899800 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.3110087395 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003610 -0.000000 -0.000682 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767346337 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008588 0.000000000 0.000466152 2 8 0.000004007 0.000000000 -0.000464869 3 1 0.000004299 -0.000000000 -0.000001611 4 1 0.000000282 -0.000000000 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466152 RMS 0.000190068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361115 RMS 0.000155112 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.6119D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.11983 R2 -0.05593 0.07645 R3 0.24859 -0.11808 0.91910 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00690 -0.00593 0.04751 -0.00240 0.16142 A2 -0.17292 0.15043 -0.39718 0.02230 -0.01697 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38780 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01528 0.15879 0.56104 1.13552 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00001964 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 15.42772 -0.00036 -0.00000 0.00000 0.00000 15.42772 R2 14.38077 -0.00010 0.00001 0.00003 0.00004 14.38080 R3 1.82129 -0.00006 -0.00000 0.00000 -0.00000 1.82129 R4 1.82129 -0.00000 -0.00000 -0.00000 -0.00000 1.82129 A1 1.82187 0.00000 0.00000 0.00000 0.00000 1.82187 A2 2.13228 -0.00015 -0.00000 -0.00002 -0.00002 2.13226 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 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.408802D-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) 7.61 -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) 104.3856 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1708 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986266 RMS(Int)= 0.00475226 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00475219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475219 Iteration 1 RMS(Cart)= 0.00222834 RMS(Int)= 0.00107457 Iteration 2 RMS(Cart)= 0.00050388 RMS(Int)= 0.00116485 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120775 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121842 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122088 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122144 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088338 -0.000000 -3.900682 2 8 0 -0.236998 -0.000000 4.275966 3 1 0 0.530037 0.000000 3.688226 4 1 0 -0.994883 0.000000 3.680572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.178000 0.000000 3 H 7.614061 0.966323 0.000000 4 H 7.635263 0.963786 1.524938 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3282181 0.6455559 0.6445911 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2803829308 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2798017705 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003812 -0.000000 -0.009380 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767327883 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009348 0.000000000 0.000463508 2 8 0.002009802 0.000000000 -0.001875981 3 1 -0.002045269 -0.000000000 0.001478403 4 1 0.000044815 -0.000000000 -0.000065929 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045269 RMS 0.001085844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364463 RMS 0.000949865 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 0.11983 R2 -0.05593 0.07645 R3 0.24859 -0.11808 0.91910 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00690 -0.00593 0.04751 -0.00240 0.16142 A2 -0.17292 0.15043 -0.39718 0.02230 -0.01697 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38780 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01536 0.15880 0.56105 1.13727 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22936674D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00958048 RMS(Int)= 0.00005566 Iteration 2 RMS(Cart)= 0.00005335 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Iteration 1 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.45418 -0.00072 0.00000 0.00000 -0.00000 15.45418 R2 14.38849 0.00025 0.00000 0.01860 0.01860 14.40709 R3 1.82609 -0.00236 0.00000 -0.00481 -0.00480 1.82128 R4 1.82129 0.00001 0.00000 -0.00001 -0.00001 1.82128 A1 1.82187 -0.00014 0.00000 0.00006 0.00006 1.82193 A2 2.14331 0.00035 0.00000 -0.01085 -0.01084 2.13247 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017362 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-6.144382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090311 -0.000000 -3.901104 2 8 0 -0.239800 0.000000 4.275529 3 1 0 0.531341 0.000000 3.697414 4 1 0 -0.991413 -0.000000 3.672243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.178000 0.000000 3 H 7.623905 0.963781 0.000000 4 H 7.626768 0.963782 1.522962 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3990681 0.6455436 0.6445813 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2921929937 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2916118363 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003613 0.000000 -0.000682 Rot= 1.000000 0.000000 0.000009 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767334040 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008529 -0.000000000 0.000463281 2 8 0.000003812 -0.000000000 -0.000461944 3 1 0.000004445 0.000000000 -0.000001663 4 1 0.000000273 0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463281 RMS 0.000188885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358895 RMS 0.000154159 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6188D-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 0.11991 R2 -0.05599 0.07648 R3 0.24893 -0.11828 0.92027 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00692 -0.00594 0.04757 -0.00240 0.16143 A2 -0.17304 0.15053 -0.39776 0.02230 -0.01700 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38799 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01526 0.15879 0.56104 1.13698 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00002024 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 15.45418 -0.00036 -0.00000 0.00000 0.00000 15.45418 R2 14.40709 -0.00010 0.00001 0.00003 0.00004 14.40713 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 1.82193 0.00000 0.00000 0.00000 0.00000 1.82193 A2 2.13247 -0.00015 -0.00000 -0.00002 -0.00002 2.13244 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 0.000035 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.252443D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.178 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6239 -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) 104.3891 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1814 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986318 RMS(Int)= 0.00475225 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00475218 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475218 Iteration 1 RMS(Cart)= 0.00222845 RMS(Int)= 0.00107457 Iteration 2 RMS(Cart)= 0.00050390 RMS(Int)= 0.00116484 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120774 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121841 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122087 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122143 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088139 -0.000000 -3.911193 2 8 0 -0.237052 -0.000000 4.279453 3 1 0 0.529980 0.000000 3.691714 4 1 0 -0.994971 -0.000000 3.684108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.192000 0.000000 3 H 7.627993 0.966320 0.000000 4 H 7.649244 0.963783 1.524970 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3107410 0.6433347 0.6423765 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2610525701 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2604714918 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003810 -0.000000 -0.009380 Rot= 1.000000 -0.000000 -0.000009 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767315661 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009294 0.000000000 0.000460668 2 8 0.002009727 0.000000000 -0.001873039 3 1 -0.002045188 -0.000000000 0.001478388 4 1 0.000044754 -0.000000000 -0.000066017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045188 RMS 0.001085294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002363975 RMS 0.000949528 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 0.11991 R2 -0.05599 0.07648 R3 0.24893 -0.11828 0.92027 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00692 -0.00594 0.04757 -0.00240 0.16143 A2 -0.17304 0.15053 -0.39776 0.02230 -0.01700 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38799 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01534 0.15880 0.56105 1.13872 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22945501D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00959218 RMS(Int)= 0.00005581 Iteration 2 RMS(Cart)= 0.00005349 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.48064 -0.00072 0.00000 0.00000 -0.00000 15.48064 R2 14.41482 0.00025 0.00000 0.01862 0.01862 14.43344 R3 1.82608 -0.00236 0.00000 -0.00481 -0.00480 1.82128 R4 1.82129 0.00001 0.00000 -0.00001 -0.00001 1.82128 A1 1.82193 -0.00014 0.00000 0.00006 0.00006 1.82199 A2 2.14350 0.00035 0.00000 -0.01087 -0.01086 2.13264 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017383 0.001800 NO RMS Displacement 0.009584 0.001200 NO Predicted change in Energy=-6.144827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.090111 -0.000000 -3.911615 2 8 0 -0.239859 -0.000000 4.279016 3 1 0 0.531287 0.000000 3.700913 4 1 0 -0.991499 0.000000 3.675768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.192000 0.000000 3 H 7.637847 0.963778 0.000000 4 H 7.640738 0.963779 1.522993 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3814175 0.6433225 0.6423668 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2728630151 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2722819397 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003616 -0.000000 -0.000682 Rot= 1.000000 -0.000000 0.000009 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767321819 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008471 0.000000000 0.000460441 2 8 0.000003657 0.000000000 -0.000459067 3 1 0.000004548 -0.000000000 -0.000001699 4 1 0.000000266 -0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460441 RMS 0.000187718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356699 RMS 0.000153216 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6257D-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 0.11999 R2 -0.05605 0.07652 R3 0.24928 -0.11849 0.92147 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00694 -0.00595 0.04763 -0.00240 0.16143 A2 -0.17317 0.15062 -0.39834 0.02230 -0.01703 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38819 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01524 0.15879 0.56104 1.13847 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00002070 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 15.48064 -0.00036 -0.00000 0.00000 0.00000 15.48064 R2 14.43344 -0.00010 0.00001 0.00003 0.00004 14.43348 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 1.82199 0.00000 0.00000 0.00000 0.00000 1.82199 A2 2.13264 -0.00015 -0.00000 -0.00002 -0.00003 2.13261 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 0.000035 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.130441D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.192 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6378 -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) 104.3926 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.1911 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986371 RMS(Int)= 0.00475222 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00475216 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475216 Iteration 1 RMS(Cart)= 0.00222854 RMS(Int)= 0.00107455 Iteration 2 RMS(Cart)= 0.00050391 RMS(Int)= 0.00116482 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120771 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121839 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122085 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122141 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087943 -0.000000 -3.921704 2 8 0 -0.237110 -0.000000 4.282940 3 1 0 0.529926 0.000000 3.695212 4 1 0 -0.995056 -0.000000 3.687633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.206000 0.000000 3 H 7.641935 0.966317 0.000000 4 H 7.663215 0.963780 1.525001 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2932804 0.6411249 0.6401733 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2417891741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2412081768 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003808 0.000000 -0.009380 Rot= 1.000000 0.000000 -0.000009 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767303515 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009239 0.000000000 0.000457861 2 8 0.002009661 0.000000000 -0.001870083 3 1 -0.002045118 -0.000000000 0.001478326 4 1 0.000044696 -0.000000000 -0.000066104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045118 RMS 0.001084742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002363484 RMS 0.000949190 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 0.11999 R2 -0.05605 0.07652 R3 0.24928 -0.11849 0.92147 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00694 -0.00595 0.04763 -0.00240 0.16143 A2 -0.17317 0.15062 -0.39834 0.02230 -0.01703 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38819 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01532 0.15880 0.56105 1.14022 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22948346D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960385 RMS(Int)= 0.00005596 Iteration 2 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.50709 -0.00071 0.00000 0.00000 -0.00000 15.50709 R2 14.44116 0.00026 0.00000 0.01864 0.01864 14.45981 R3 1.82607 -0.00236 0.00000 -0.00481 -0.00480 1.82127 R4 1.82128 0.00001 0.00000 -0.00001 -0.00001 1.82127 A1 1.82200 -0.00014 0.00000 0.00006 0.00006 1.82205 A2 2.14366 0.00035 0.00000 -0.01088 -0.01087 2.13279 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017403 0.001800 NO RMS Displacement 0.009596 0.001200 NO Predicted change in Energy=-6.144974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089914 -0.000000 -3.922126 2 8 0 -0.239923 0.000000 4.282503 3 1 0 0.531235 0.000000 3.704422 4 1 0 -0.991581 -0.000000 3.679283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.206000 0.000000 3 H 7.651800 0.963775 0.000000 4 H 7.654699 0.963776 1.523024 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3638370 0.6411128 0.6401636 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2535996905 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2530186961 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003619 0.000000 -0.000681 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767309673 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008413 -0.000000000 0.000457635 2 8 0.000003544 -0.000000000 -0.000456239 3 1 0.000004609 0.000000000 -0.000001720 4 1 0.000000260 0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457635 RMS 0.000186568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354530 RMS 0.000152284 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6327D-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 0.12007 R2 -0.05610 0.07656 R3 0.24963 -0.11870 0.92270 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00696 -0.00597 0.04770 -0.00240 0.16143 A2 -0.17330 0.15072 -0.39893 0.02230 -0.01707 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38839 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01522 0.15879 0.56104 1.13999 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00002099 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 15.50709 -0.00035 -0.00000 0.00000 0.00000 15.50709 R2 14.45981 -0.00010 0.00001 0.00003 0.00004 14.45984 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 1.82205 0.00000 0.00000 0.00000 0.00000 1.82205 A2 2.13279 -0.00015 -0.00000 -0.00002 -0.00003 2.13277 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 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.047221D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.206 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6518 -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) 122.2 -DE/DX = -0.0002 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986425 RMS(Int)= 0.00475218 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00475211 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475211 Iteration 1 RMS(Cart)= 0.00222862 RMS(Int)= 0.00107452 Iteration 2 RMS(Cart)= 0.00050392 RMS(Int)= 0.00116479 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120768 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121835 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122081 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122137 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087749 -0.000000 -3.932214 2 8 0 -0.237172 0.000000 4.286427 3 1 0 0.529876 0.000000 3.698720 4 1 0 -0.995137 -0.000000 3.691149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.220000 0.000000 3 H 7.655888 0.966314 0.000000 4 H 7.677175 0.963777 1.525032 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2758390 0.6389266 0.6379814 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2225923684 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2220114511 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003806 -0.000000 -0.009381 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767291442 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009186 -0.000000000 0.000455092 2 8 0.002009605 -0.000000000 -0.001867119 3 1 -0.002045061 0.000000000 0.001478218 4 1 0.000044641 0.000000000 -0.000066191 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045061 RMS 0.001084190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362993 RMS 0.000948854 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 0.12007 R2 -0.05610 0.07656 R3 0.24963 -0.11870 0.92270 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00696 -0.00597 0.04770 -0.00240 0.16143 A2 -0.17330 0.15072 -0.39893 0.02230 -0.01707 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38839 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01530 0.15880 0.56105 1.14173 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22945510D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961536 RMS(Int)= 0.00005610 Iteration 2 RMS(Cart)= 0.00005376 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.53355 -0.00071 0.00000 0.00000 -0.00000 15.53355 R2 14.46753 0.00026 0.00000 0.01865 0.01866 14.48619 R3 1.82607 -0.00236 0.00000 -0.00481 -0.00480 1.82127 R4 1.82128 0.00001 0.00000 -0.00001 -0.00001 1.82127 A1 1.82206 -0.00015 0.00000 0.00006 0.00006 1.82211 A2 2.14382 0.00035 0.00000 -0.01090 -0.01089 2.13293 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017423 0.001800 NO RMS Displacement 0.009607 0.001200 NO Predicted change in Energy=-6.144836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089719 -0.000000 -3.932636 2 8 0 -0.239991 -0.000000 4.285990 3 1 0 0.531187 0.000000 3.707940 4 1 0 -0.991660 0.000000 3.682788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.220000 0.000000 3 H 7.665763 0.963772 0.000000 4 H 7.668649 0.963773 1.523055 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3463317 0.6389145 0.6379718 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2344026563 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2338217418 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003622 -0.000000 -0.000681 Rot= 1.000000 -0.000000 0.000010 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767297600 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008355 0.000000000 0.000454867 2 8 0.000003472 0.000000000 -0.000453466 3 1 0.000004627 -0.000000000 -0.000001725 4 1 0.000000256 -0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454867 RMS 0.000185437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352389 RMS 0.000151365 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6395D-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 0.12015 R2 -0.05616 0.07659 R3 0.24998 -0.11891 0.92393 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00698 -0.00598 0.04776 -0.00240 0.16144 A2 -0.17342 0.15081 -0.39952 0.02230 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38859 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01520 0.15879 0.56104 1.14150 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00002110 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 15.53355 -0.00035 -0.00000 0.00000 0.00000 15.53355 R2 14.48619 -0.00010 0.00001 0.00003 0.00004 14.48623 R3 1.82127 -0.00006 -0.00000 0.00000 -0.00000 1.82126 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 2.13293 -0.00015 -0.00000 -0.00002 -0.00003 2.13291 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 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.008030D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.22 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6658 -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) 104.3995 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2081 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986480 RMS(Int)= 0.00475212 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00475206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475206 Iteration 1 RMS(Cart)= 0.00222870 RMS(Int)= 0.00107448 Iteration 2 RMS(Cart)= 0.00050393 RMS(Int)= 0.00116474 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120763 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121830 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122076 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122132 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087557 -0.000000 -3.942725 2 8 0 -0.237239 -0.000000 4.289914 3 1 0 0.529829 0.000000 3.702238 4 1 0 -0.995215 -0.000000 3.694655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.234000 0.000000 3 H 7.669852 0.966311 0.000000 4 H 7.691126 0.963775 1.525062 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2584215 0.6367395 0.6358007 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2034617686 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2028809302 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003804 0.000000 -0.009381 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767279443 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009133 0.000000000 0.000452364 2 8 0.002009565 0.000000000 -0.001864154 3 1 -0.002045022 -0.000000000 0.001478068 4 1 0.000044590 -0.000000000 -0.000066278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045022 RMS 0.001083640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362509 RMS 0.000948520 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 0.12015 R2 -0.05616 0.07659 R3 0.24998 -0.11891 0.92393 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00698 -0.00598 0.04776 -0.00240 0.16144 A2 -0.17342 0.15081 -0.39952 0.02230 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38859 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01528 0.15880 0.56105 1.14325 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22937250D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962654 RMS(Int)= 0.00005624 Iteration 2 RMS(Cart)= 0.00005390 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.56000 -0.00071 0.00000 0.00000 -0.00000 15.56000 R2 14.49392 0.00026 0.00000 0.01867 0.01868 14.51260 R3 1.82606 -0.00236 0.00000 -0.00481 -0.00480 1.82126 R4 1.82127 0.00001 0.00000 -0.00001 -0.00001 1.82126 A1 1.82212 -0.00015 0.00000 0.00006 0.00006 1.82217 A2 2.14396 0.00035 0.00000 -0.01091 -0.01090 2.13306 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017443 0.001800 NO RMS Displacement 0.009618 0.001200 NO Predicted change in Energy=-6.144427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089526 -0.000000 -3.943146 2 8 0 -0.240063 0.000000 4.289477 3 1 0 0.531142 -0.000000 3.711468 4 1 0 -0.991735 -0.000000 3.686283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.234000 0.000000 3 H 7.679737 0.963770 0.000000 4 H 7.682589 0.963771 1.523085 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3289063 0.6367275 0.6357911 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.2152715293 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.2146906937 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003625 0.000000 -0.000681 Rot= 1.000000 0.000000 0.000010 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767285600 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008298 -0.000000000 0.000452142 2 8 0.000003449 -0.000000000 -0.000450754 3 1 0.000004595 0.000000000 -0.000001711 4 1 0.000000254 0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452142 RMS 0.000184327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350281 RMS 0.000150458 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6461D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12022 R2 -0.05622 0.07662 R3 0.25032 -0.11912 0.92515 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00700 -0.00599 0.04782 -0.00240 0.16144 A2 -0.17354 0.15091 -0.40010 0.02230 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38878 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01519 0.15879 0.56104 1.14299 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00002101 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 15.56000 -0.00035 -0.00000 0.00000 0.00000 15.56000 R2 14.51260 -0.00010 0.00001 0.00003 0.00004 14.51264 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 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 A2 2.13306 -0.00015 -0.00000 -0.00002 -0.00003 2.13304 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 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.016894D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.234 -DE/DX = -0.0004 ! ! R2 R(1,3) 7.6797 -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) 104.4029 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2155 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986536 RMS(Int)= 0.00475205 Iteration 2 RMS(Cart)= 0.00002425 RMS(Int)= 0.00475198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475198 Iteration 1 RMS(Cart)= 0.00222876 RMS(Int)= 0.00107443 Iteration 2 RMS(Cart)= 0.00050393 RMS(Int)= 0.00116469 Iteration 3 RMS(Cart)= 0.00011399 RMS(Int)= 0.00120757 Iteration 4 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121824 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122070 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122126 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087368 -0.000000 -3.953235 2 8 0 -0.237310 0.000000 4.293401 3 1 0 0.529785 0.000000 3.705765 4 1 0 -0.995289 -0.000000 3.698151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.248000 0.000000 3 H 7.683825 0.966308 0.000000 4 H 7.705066 0.963772 1.525093 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2410364 0.6345636 0.6336312 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1843969851 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1838162245 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003802 -0.000000 -0.009381 Rot= 1.000000 -0.000000 -0.000010 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767267516 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009081 -0.000000000 0.000449681 2 8 0.002009546 -0.000000000 -0.001861196 3 1 -0.002045009 0.000000000 0.001477881 4 1 0.000044543 0.000000000 -0.000066366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045009 RMS 0.001083098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362039 RMS 0.000948194 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 0.12022 R2 -0.05622 0.07662 R3 0.25032 -0.11912 0.92515 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00700 -0.00599 0.04782 -0.00240 0.16144 A2 -0.17354 0.15091 -0.40010 0.02230 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38878 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01527 0.15879 0.56105 1.14474 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22923700D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963721 RMS(Int)= 0.00005638 Iteration 2 RMS(Cart)= 0.00005403 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.58646 -0.00071 0.00000 0.00000 -0.00000 15.58646 R2 14.52032 0.00026 0.00000 0.01869 0.01870 14.53902 R3 1.82606 -0.00236 0.00000 -0.00481 -0.00480 1.82126 R4 1.82126 0.00001 0.00000 -0.00001 -0.00001 1.82126 A1 1.82218 -0.00015 0.00000 0.00006 0.00006 1.82223 A2 2.14409 0.00035 0.00000 -0.01092 -0.01091 2.13318 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017462 0.001800 NO RMS Displacement 0.009629 0.001200 NO Predicted change in Energy=-6.143754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089335 -0.000000 -3.953657 2 8 0 -0.240139 -0.000000 4.292964 3 1 0 0.531100 0.000000 3.715005 4 1 0 -0.991807 0.000000 3.689770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.248000 0.000000 3 H 7.693719 0.963767 0.000000 4 H 7.696520 0.963768 1.523116 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.3115668 0.6345517 0.6336217 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1962059181 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1956251602 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003627 -0.000000 -0.000680 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767273672 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008241 0.000000000 0.000449464 2 8 0.000003480 0.000000000 -0.000448112 3 1 0.000004507 -0.000000000 -0.000001675 4 1 0.000000254 -0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449464 RMS 0.000183241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348209 RMS 0.000149568 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6524D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12030 R2 -0.05627 0.07666 R3 0.25065 -0.11931 0.92634 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00702 -0.00600 0.04789 -0.00240 0.16144 A2 -0.17366 0.15100 -0.40066 0.02230 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38897 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15879 0.56104 1.14444 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00002073 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 15.58646 -0.00035 -0.00000 0.00000 0.00000 15.58646 R2 14.53902 -0.00010 0.00001 0.00003 0.00004 14.53906 R3 1.82126 -0.00006 -0.00000 0.00000 -0.00000 1.82125 R4 1.82126 -0.00000 -0.00000 -0.00000 -0.00000 1.82126 A1 1.82223 0.00000 0.00000 0.00000 0.00000 1.82223 A2 2.13318 -0.00015 -0.00000 -0.00002 -0.00003 2.13315 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 0.000036 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-8.072779D-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) 7.6937 -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) 104.4063 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2221 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986592 RMS(Int)= 0.00475197 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00475190 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475190 Iteration 1 RMS(Cart)= 0.00222881 RMS(Int)= 0.00107437 Iteration 2 RMS(Cart)= 0.00050392 RMS(Int)= 0.00116463 Iteration 3 RMS(Cart)= 0.00011398 RMS(Int)= 0.00120751 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121817 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122063 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122119 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087180 -0.000000 -3.963746 2 8 0 -0.237384 -0.000000 4.296889 3 1 0 0.529743 0.000000 3.709300 4 1 0 -0.995361 -0.000000 3.701639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.262000 0.000000 3 H 7.697807 0.966304 0.000000 4 H 7.718998 0.963769 1.525123 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2236961 0.6323989 0.6314728 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1653976402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1648169565 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003800 0.000000 -0.009381 Rot= 1.000000 0.000000 -0.000010 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767255658 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009029 0.000000000 0.000447049 2 8 0.002009551 0.000000000 -0.001858256 3 1 -0.002045023 -0.000000000 0.001477662 4 1 0.000044501 -0.000000000 -0.000066455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045023 RMS 0.001082564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361589 RMS 0.000947877 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 0.12030 R2 -0.05627 0.07666 R3 0.25065 -0.11931 0.92634 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00702 -0.00600 0.04789 -0.00240 0.16144 A2 -0.17366 0.15100 -0.40066 0.02230 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38897 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56105 1.14619 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22904962D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964718 RMS(Int)= 0.00005650 Iteration 2 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.61292 -0.00071 0.00000 0.00000 -0.00000 15.61292 R2 14.54675 0.00026 0.00000 0.01871 0.01871 14.56546 R3 1.82605 -0.00236 0.00000 -0.00481 -0.00480 1.82125 R4 1.82126 0.00001 0.00000 -0.00001 -0.00001 1.82125 A1 1.82223 -0.00015 0.00000 0.00006 0.00006 1.82229 A2 2.14421 0.00035 0.00000 -0.01093 -0.01092 2.13328 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017479 0.001800 NO RMS Displacement 0.009639 0.001200 NO Predicted change in Energy=-6.142822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.089146 -0.000000 -3.964167 2 8 0 -0.240219 0.000000 4.296451 3 1 0 0.531060 -0.000000 3.718550 4 1 0 -0.991876 -0.000000 3.693248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.262000 0.000000 3 H 7.707710 0.963764 0.000000 4 H 7.710443 0.963765 1.523146 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2943210 0.6323870 0.6314633 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1772054586 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1766247776 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003630 0.000000 -0.000680 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767261814 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008186 -0.000000000 0.000446836 2 8 0.000003568 -0.000000000 -0.000445544 3 1 0.000004360 0.000000000 -0.000001614 4 1 0.000000257 0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446836 RMS 0.000182180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346179 RMS 0.000148694 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= -6.16D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6583D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12037 R2 -0.05632 0.07669 R3 0.25097 -0.11950 0.92748 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00704 -0.00601 0.04795 -0.00240 0.16145 A2 -0.17378 0.15108 -0.40119 0.02230 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38914 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15879 0.56104 1.14582 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00002032 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 15.61292 -0.00035 -0.00000 0.00000 0.00000 15.61292 R2 14.56546 -0.00010 0.00001 0.00003 0.00004 14.56550 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 1.82229 0.00000 0.00000 0.00000 0.00000 1.82229 A2 2.13328 -0.00015 -0.00000 -0.00002 -0.00002 2.13326 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 0.000035 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.168286D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.262 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7077 -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) 104.4096 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2281 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986650 RMS(Int)= 0.00475187 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00475180 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475180 Iteration 1 RMS(Cart)= 0.00222885 RMS(Int)= 0.00107431 Iteration 2 RMS(Cart)= 0.00050391 RMS(Int)= 0.00116455 Iteration 3 RMS(Cart)= 0.00011398 RMS(Int)= 0.00120743 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121809 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122055 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122111 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086994 -0.000000 -3.974256 2 8 0 -0.237462 0.000000 4.300376 3 1 0 0.529704 0.000000 3.712843 4 1 0 -0.995430 -0.000000 3.705119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.276000 0.000000 3 H 7.711797 0.966301 0.000000 4 H 7.732921 0.963766 1.525153 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2064163 0.6302452 0.6293254 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1464633842 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1458827763 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003799 -0.000000 -0.009381 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767243870 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008979 -0.000000000 0.000444469 2 8 0.002009581 -0.000000000 -0.001855340 3 1 -0.002045063 0.000000000 0.001477413 4 1 0.000044461 0.000000000 -0.000066542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045063 RMS 0.001082042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002361159 RMS 0.000947569 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 0.12037 R2 -0.05632 0.07669 R3 0.25097 -0.11950 0.92748 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00704 -0.00601 0.04795 -0.00240 0.16145 A2 -0.17378 0.15108 -0.40119 0.02230 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38914 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15879 0.56105 1.14757 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22881266D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965631 RMS(Int)= 0.00005662 Iteration 2 RMS(Cart)= 0.00005426 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.63937 -0.00070 0.00000 0.00000 -0.00000 15.63937 R2 14.57318 0.00026 0.00000 0.01872 0.01873 14.59191 R3 1.82604 -0.00236 0.00000 -0.00480 -0.00480 1.82125 R4 1.82125 0.00001 0.00000 -0.00001 -0.00001 1.82125 A1 1.82229 -0.00015 0.00000 0.00006 0.00006 1.82235 A2 2.14431 0.00036 0.00000 -0.01094 -0.01093 2.13338 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017496 0.001800 NO RMS Displacement 0.009648 0.001200 NO Predicted change in Energy=-6.141642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088959 -0.000000 -3.974677 2 8 0 -0.240302 -0.000000 4.299939 3 1 0 0.531022 0.000000 3.722101 4 1 0 -0.991943 0.000000 3.696719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.276000 0.000000 3 H 7.721708 0.963761 0.000000 4 H 7.724358 0.963762 1.523176 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2771800 0.6302334 0.6293159 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1582698376 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1576892323 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003632 -0.000000 -0.000680 Rot= 1.000000 -0.000000 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767250025 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008132 0.000000000 0.000444261 2 8 0.000003708 0.000000000 -0.000443052 3 1 0.000004161 -0.000000000 -0.000001531 4 1 0.000000262 -0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444261 RMS 0.000181145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344191 RMS 0.000147838 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6636D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12043 R2 -0.05637 0.07672 R3 0.25126 -0.11967 0.92854 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00705 -0.00602 0.04800 -0.00240 0.16145 A2 -0.17388 0.15116 -0.40169 0.02230 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38931 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01513 0.15879 0.56104 1.14711 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.63937 -0.00034 -0.00000 0.00000 0.00000 15.63937 R2 14.59191 -0.00010 0.00001 0.00003 0.00004 14.59195 R3 1.82125 -0.00006 -0.00000 0.00000 -0.00000 1.82124 R4 1.82125 -0.00000 -0.00000 -0.00000 -0.00000 1.82125 A1 1.82235 0.00000 0.00000 0.00000 0.00000 1.82235 A2 2.13338 -0.00015 -0.00000 -0.00002 -0.00002 2.13335 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 0.000034 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.292565D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.276 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7217 -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) 104.413 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2335 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986708 RMS(Int)= 0.00475176 Iteration 2 RMS(Cart)= 0.00002427 RMS(Int)= 0.00475170 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475170 Iteration 1 RMS(Cart)= 0.00222888 RMS(Int)= 0.00107424 Iteration 2 RMS(Cart)= 0.00050389 RMS(Int)= 0.00116447 Iteration 3 RMS(Cart)= 0.00011397 RMS(Int)= 0.00120734 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121800 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122046 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122102 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086810 -0.000000 -3.984766 2 8 0 -0.237543 -0.000000 4.303863 3 1 0 0.529667 0.000000 3.716393 4 1 0 -0.995496 -0.000000 3.708592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.290000 0.000000 3 H 7.725794 0.966298 0.000000 4 H 7.746837 0.963764 1.525183 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1892132 0.6281025 0.6271889 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1275938855 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1270133525 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003797 0.000000 -0.009381 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767232150 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008931 0.000000000 0.000441944 2 8 0.002009632 0.000000000 -0.001852453 3 1 -0.002045126 -0.000000000 0.001477137 4 1 0.000044425 -0.000000000 -0.000066628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045126 RMS 0.001081530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360746 RMS 0.000947270 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 0.12043 R2 -0.05637 0.07672 R3 0.25126 -0.11967 0.92854 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00705 -0.00602 0.04800 -0.00240 0.16145 A2 -0.17388 0.15116 -0.40169 0.02230 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38931 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01521 0.15879 0.56105 1.14886 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22853036D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966449 RMS(Int)= 0.00005673 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.66583 -0.00070 0.00000 0.00000 -0.00000 15.66583 R2 14.59964 0.00026 0.00000 0.01874 0.01874 14.61838 R3 1.82604 -0.00236 0.00000 -0.00480 -0.00480 1.82124 R4 1.82125 0.00001 0.00000 -0.00001 -0.00001 1.82124 A1 1.82235 -0.00015 0.00000 0.00006 0.00006 1.82241 A2 2.14440 0.00036 0.00000 -0.01095 -0.01094 2.13346 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017510 0.001800 NO RMS Displacement 0.009656 0.001200 NO Predicted change in Energy=-6.140236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088773 -0.000000 -3.985187 2 8 0 -0.240387 0.000000 4.303426 3 1 0 0.530986 -0.000000 3.725659 4 1 0 -0.992007 -0.000000 3.700185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.290000 0.000000 3 H 7.735713 0.963759 0.000000 4 H 7.738267 0.963760 1.523206 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2601556 0.6280908 0.6271795 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1393987736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1388182432 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003633 0.000000 -0.000679 Rot= 1.000000 0.000000 0.000011 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767238303 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008079 -0.000000000 0.000441740 2 8 0.000003888 -0.000000000 -0.000440631 3 1 0.000003921 0.000000000 -0.000001430 4 1 0.000000270 0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441740 RMS 0.000180136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342246 RMS 0.000147001 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6683D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12049 R2 -0.05641 0.07674 R3 0.25153 -0.11983 0.92953 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00707 -0.00603 0.04806 -0.00240 0.16145 A2 -0.17398 0.15123 -0.40214 0.02230 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38946 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15879 0.56104 1.14829 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00001920 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 15.66583 -0.00034 -0.00000 0.00000 0.00000 15.66583 R2 14.61838 -0.00010 0.00001 0.00003 0.00003 14.61841 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 1.82241 0.00000 0.00000 0.00000 0.00000 1.82241 A2 2.13346 -0.00015 -0.00000 -0.00002 -0.00002 2.13344 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 0.000033 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-8.434798D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.29 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7357 -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) 104.4163 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2384 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986767 RMS(Int)= 0.00475165 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00475158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475158 Iteration 1 RMS(Cart)= 0.00222891 RMS(Int)= 0.00107416 Iteration 2 RMS(Cart)= 0.00050388 RMS(Int)= 0.00116438 Iteration 3 RMS(Cart)= 0.00011396 RMS(Int)= 0.00120724 Iteration 4 RMS(Cart)= 0.00002578 RMS(Int)= 0.00121791 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122036 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122092 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086627 -0.000000 -3.995277 2 8 0 -0.237627 0.000000 4.307350 3 1 0 0.529632 0.000000 3.719949 4 1 0 -0.995560 -0.000000 3.712059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.304000 0.000000 3 H 7.739798 0.966295 0.000000 4 H 7.760746 0.963761 1.525213 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1721013 0.6259707 0.6250633 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1087888200 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1082083609 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003796 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000011 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767220496 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008883 -0.000000000 0.000439474 2 8 0.002009697 -0.000000000 -0.001849598 3 1 -0.002045204 0.000000000 0.001476836 4 1 0.000044390 0.000000000 -0.000066711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045204 RMS 0.001081027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360348 RMS 0.000946979 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 0.12049 R2 -0.05641 0.07674 R3 0.25153 -0.11983 0.92953 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00707 -0.00603 0.04806 -0.00240 0.16145 A2 -0.17398 0.15123 -0.40214 0.02230 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38946 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15879 0.56105 1.15005 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22820814D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967166 RMS(Int)= 0.00005682 Iteration 2 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.69229 -0.00070 0.00000 0.00000 -0.00000 15.69229 R2 14.62610 0.00026 0.00000 0.01875 0.01875 14.64485 R3 1.82603 -0.00236 0.00000 -0.00480 -0.00480 1.82124 R4 1.82124 0.00001 0.00000 -0.00001 -0.00001 1.82124 A1 1.82241 -0.00015 0.00000 0.00006 0.00006 1.82246 A2 2.14449 0.00036 0.00000 -0.01096 -0.01095 2.13354 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017523 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.138631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088589 -0.000000 -3.995697 2 8 0 -0.240475 -0.000000 4.306913 3 1 0 0.530951 0.000000 3.729222 4 1 0 -0.992070 0.000000 3.703645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.304000 0.000000 3 H 7.749723 0.963756 0.000000 4 H 7.752170 0.963757 1.523236 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2432580 0.6259591 0.6250539 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1205919890 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1200115324 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003634 -0.000000 -0.000679 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767226647 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008028 0.000000000 0.000439275 2 8 0.000004098 0.000000000 -0.000438277 3 1 0.000003651 -0.000000000 -0.000001317 4 1 0.000000279 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439275 RMS 0.000179152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340344 RMS 0.000146182 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6724D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12055 R2 -0.05645 0.07676 R3 0.25177 -0.11997 0.93043 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00708 -0.00603 0.04810 -0.00240 0.16145 A2 -0.17406 0.15129 -0.40254 0.02230 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38959 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15879 0.56104 1.14936 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00001850 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 15.69229 -0.00034 -0.00000 0.00000 0.00000 15.69229 R2 14.64485 -0.00010 0.00001 0.00003 0.00003 14.64489 R3 1.82124 -0.00006 -0.00000 0.00000 -0.00000 1.82123 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 2.13354 -0.00014 -0.00000 -0.00002 -0.00002 2.13352 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 0.000032 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.585767D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.304 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7497 -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) 104.4195 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2428 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986826 RMS(Int)= 0.00475152 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00475146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475146 Iteration 1 RMS(Cart)= 0.00222893 RMS(Int)= 0.00107407 Iteration 2 RMS(Cart)= 0.00050385 RMS(Int)= 0.00116429 Iteration 3 RMS(Cart)= 0.00011395 RMS(Int)= 0.00120714 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121780 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122026 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122082 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086446 -0.000000 -4.005787 2 8 0 -0.237712 -0.000000 4.310838 3 1 0 0.529599 0.000000 3.723510 4 1 0 -0.995622 -0.000000 3.715521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.318000 0.000000 3 H 7.753808 0.966292 0.000000 4 H 7.774650 0.963758 1.525242 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1550921 0.6238498 0.6229484 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0900478591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0894674729 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003794 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000011 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767208906 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008837 0.000000000 0.000437058 2 8 0.002009775 0.000000000 -0.001846781 3 1 -0.002045296 -0.000000000 0.001476514 4 1 0.000044357 -0.000000000 -0.000066791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045296 RMS 0.001080534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359962 RMS 0.000946694 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 0.12055 R2 -0.05645 0.07676 R3 0.25177 -0.11997 0.93043 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00708 -0.00603 0.04810 -0.00240 0.16145 A2 -0.17406 0.15129 -0.40254 0.02230 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38959 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15879 0.56105 1.15112 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22785193D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967778 RMS(Int)= 0.00005690 Iteration 2 RMS(Cart)= 0.00005452 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.71874 -0.00070 0.00000 0.00000 -0.00000 15.71874 R2 14.65257 0.00026 0.00000 0.01876 0.01876 14.67134 R3 1.82603 -0.00236 0.00000 -0.00480 -0.00480 1.82123 R4 1.82124 0.00001 0.00000 -0.00001 -0.00001 1.82123 A1 1.82247 -0.00015 0.00000 0.00006 0.00006 1.82252 A2 2.14457 0.00036 0.00000 -0.01097 -0.01096 2.13361 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017534 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.136857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088405 -0.000000 -4.006207 2 8 0 -0.240565 0.000000 4.310401 3 1 0 0.530918 0.000000 3.732788 4 1 0 -0.992131 -0.000000 3.707100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.318000 0.000000 3 H 7.763737 0.963754 0.000000 4 H 7.766069 0.963754 1.523265 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2264943 0.6238382 0.6229391 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.1018491937 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.1012688101 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003635 0.000000 -0.000679 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767215056 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007979 -0.000000000 0.000436864 2 8 0.000004330 -0.000000000 -0.000435986 3 1 0.000003360 0.000000000 -0.000001196 4 1 0.000000289 0.000000000 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436864 RMS 0.000178192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338485 RMS 0.000145381 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= -6.15D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6759D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12059 R2 -0.05648 0.07678 R3 0.25198 -0.12009 0.93122 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00710 -0.00604 0.04814 -0.00240 0.16146 A2 -0.17414 0.15135 -0.40290 0.02230 -0.01730 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38971 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15879 0.56104 1.15030 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00043. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.71874 -0.00034 -0.00000 0.00000 0.00000 15.71874 R2 14.67134 -0.00010 0.00001 0.00002 0.00003 14.67137 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 1.82252 0.00000 0.00000 0.00000 0.00000 1.82252 A2 2.13361 -0.00014 -0.00000 -0.00002 -0.00002 2.13359 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 0.000030 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.737438D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.318 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7637 -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) 104.4228 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2469 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986885 RMS(Int)= 0.00475139 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00475133 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475133 Iteration 1 RMS(Cart)= 0.00222894 RMS(Int)= 0.00107399 Iteration 2 RMS(Cart)= 0.00050383 RMS(Int)= 0.00116419 Iteration 3 RMS(Cart)= 0.00011394 RMS(Int)= 0.00120704 Iteration 4 RMS(Cart)= 0.00002577 RMS(Int)= 0.00121769 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122015 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122071 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086265 -0.000000 -4.016296 2 8 0 -0.237800 0.000000 4.314325 3 1 0 0.529567 0.000000 3.727075 4 1 0 -0.995683 -0.000000 3.718978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.332000 0.000000 3 H 7.767821 0.966289 0.000000 4 H 7.788550 0.963756 1.525271 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1381965 0.6217396 0.6208443 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0713706753 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0707903611 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003793 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767197380 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008792 -0.000000000 0.000434698 2 8 0.002009863 -0.000000000 -0.001844005 3 1 -0.002045396 0.000000000 0.001476175 4 1 0.000044326 0.000000000 -0.000066868 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045396 RMS 0.001080051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359586 RMS 0.000946416 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 0.12059 R2 -0.05648 0.07678 R3 0.25198 -0.12009 0.93122 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00710 -0.00604 0.04814 -0.00240 0.16146 A2 -0.17414 0.15135 -0.40290 0.02230 -0.01730 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38971 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15879 0.56105 1.15207 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22746755D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968283 RMS(Int)= 0.00005697 Iteration 2 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.74520 -0.00070 0.00000 0.00000 -0.00000 15.74520 R2 14.67905 0.00026 0.00000 0.01876 0.01877 14.69783 R3 1.82602 -0.00236 0.00000 -0.00480 -0.00480 1.82123 R4 1.82123 0.00001 0.00000 -0.00001 -0.00001 1.82123 A1 1.82252 -0.00015 0.00000 0.00006 0.00006 1.82258 A2 2.14464 0.00036 0.00000 -0.01097 -0.01096 2.13368 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017543 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-6.134943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088222 -0.000000 -4.016717 2 8 0 -0.240656 -0.000000 4.313888 3 1 0 0.530886 0.000000 3.736358 4 1 0 -0.992190 -0.000000 3.710553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.332000 0.000000 3 H 7.777755 0.963751 0.000000 4 H 7.779965 0.963752 1.523295 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.2098699 0.6217280 0.6208350 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0831700917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0825897800 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003635 -0.000000 -0.000679 Rot= 1.000000 -0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767203528 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007932 0.000000000 0.000434507 2 8 0.000004577 0.000000000 -0.000433756 3 1 0.000003054 -0.000000000 -0.000001070 4 1 0.000000301 -0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434507 RMS 0.000177256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336668 RMS 0.000144598 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= -6.15D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6786D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05651 0.07679 R3 0.25216 -0.12019 0.93192 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00711 -0.00604 0.04818 -0.00240 0.16146 A2 -0.17420 0.15139 -0.40320 0.02230 -0.01732 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38981 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15879 0.56105 1.15112 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00001689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 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 14.69783 -0.00010 0.00001 0.00002 0.00003 14.69786 R3 1.82123 -0.00006 -0.00000 0.00000 -0.00000 1.82122 R4 1.82123 -0.00000 -0.00000 -0.00000 -0.00000 1.82123 A1 1.82258 0.00000 0.00000 0.00000 0.00000 1.82258 A2 2.13368 -0.00014 -0.00000 -0.00002 -0.00002 2.13366 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 0.000029 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.882919D-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) 7.7778 -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) 104.426 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2508 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00986944 RMS(Int)= 0.00475126 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00475119 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475119 Iteration 1 RMS(Cart)= 0.00222895 RMS(Int)= 0.00107389 Iteration 2 RMS(Cart)= 0.00050380 RMS(Int)= 0.00116409 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120693 Iteration 4 RMS(Cart)= 0.00002576 RMS(Int)= 0.00121758 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00122004 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122060 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086085 -0.000000 -4.026806 2 8 0 -0.237889 -0.000000 4.317813 3 1 0 0.529535 0.000000 3.730642 4 1 0 -0.995743 -0.000000 3.722433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.346000 0.000000 3 H 7.781838 0.966286 0.000000 4 H 7.802447 0.963753 1.525300 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1214241 0.6196401 0.6187508 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0527569398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0521766967 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003792 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767185915 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008749 0.000000000 0.000432392 2 8 0.002009957 0.000000000 -0.001841272 3 1 -0.002045503 -0.000000000 0.001475823 4 1 0.000044295 -0.000000000 -0.000066942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045503 RMS 0.001079577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002359221 RMS 0.000946144 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 0.12063 R2 -0.05651 0.07679 R3 0.25216 -0.12019 0.93192 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00711 -0.00604 0.04818 -0.00240 0.16146 A2 -0.17420 0.15139 -0.40320 0.02230 -0.01732 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38981 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15879 0.56105 1.15288 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22706096D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968678 RMS(Int)= 0.00005702 Iteration 2 RMS(Cart)= 0.00005464 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.77165 -0.00069 0.00000 0.00000 -0.00000 15.77165 R2 14.70554 0.00026 0.00000 0.01877 0.01878 14.72432 R3 1.82602 -0.00236 0.00000 -0.00480 -0.00479 1.82122 R4 1.82123 0.00001 0.00000 -0.00001 -0.00001 1.82122 A1 1.82258 -0.00015 0.00000 0.00005 0.00005 1.82263 A2 2.14471 0.00036 0.00000 -0.01098 -0.01097 2.13374 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017551 0.001800 NO RMS Displacement 0.009678 0.001200 NO Predicted change in Energy=-6.132919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.088040 -0.000000 -4.027227 2 8 0 -0.240747 0.000000 4.317376 3 1 0 0.530854 0.000000 3.739930 4 1 0 -0.992249 -0.000000 3.714003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.346000 0.000000 3 H 7.791775 0.963749 0.000000 4 H 7.793859 0.963749 1.523323 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1933893 0.6196286 0.6187415 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0645543854 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0639741448 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003635 0.000000 -0.000679 Rot= 1.000000 0.000000 0.000012 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767192061 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007886 -0.000000000 0.000432205 2 8 0.000004835 -0.000000000 -0.000431583 3 1 0.000002739 0.000000000 -0.000000940 4 1 0.000000313 0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432205 RMS 0.000176342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334893 RMS 0.000143833 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= -6.15D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6807D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05653 0.07681 R3 0.25231 -0.12027 0.93250 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00711 -0.00605 0.04821 -0.00240 0.16146 A2 -0.17425 0.15143 -0.40345 0.02230 -0.01733 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15879 0.56105 1.15179 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00045. Iteration 1 RMS(Cart)= 0.00001602 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 15.77165 -0.00033 -0.00000 0.00000 0.00000 15.77165 R2 14.72432 -0.00010 0.00001 0.00002 0.00003 14.72435 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 1.82263 0.00000 0.00000 0.00000 0.00000 1.82263 A2 2.13374 -0.00014 -0.00000 -0.00001 -0.00002 2.13372 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 0.000028 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-9.016364D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.346 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.7918 -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) 104.4292 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2545 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987003 RMS(Int)= 0.00475112 Iteration 2 RMS(Cart)= 0.00002430 RMS(Int)= 0.00475106 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475106 Iteration 1 RMS(Cart)= 0.00222896 RMS(Int)= 0.00107380 Iteration 2 RMS(Cart)= 0.00050378 RMS(Int)= 0.00116398 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120682 Iteration 4 RMS(Cart)= 0.00002576 RMS(Int)= 0.00121747 Iteration 5 RMS(Cart)= 0.00000583 RMS(Int)= 0.00121992 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122048 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085906 -0.000000 -4.037316 2 8 0 -0.237979 0.000000 4.321301 3 1 0 0.529504 0.000000 3.734212 4 1 0 -0.995802 -0.000000 3.725885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.360000 0.000000 3 H 7.795857 0.966283 0.000000 4 H 7.816342 0.963751 1.525329 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1047845 0.6175512 0.6166678 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0342063293 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0336261564 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003790 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767174511 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008707 -0.000000000 0.000430139 2 8 0.002010055 -0.000000000 -0.001838587 3 1 -0.002045614 0.000000000 0.001475462 4 1 0.000044266 0.000000000 -0.000067013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045614 RMS 0.001079112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358864 RMS 0.000945878 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 0.12066 R2 -0.05653 0.07681 R3 0.25231 -0.12027 0.93250 R4 -0.03597 0.01933 0.02239 0.56125 A1 0.00711 -0.00605 0.04821 -0.00240 0.16146 A2 -0.17425 0.15143 -0.40345 0.02230 -0.01733 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15879 0.56105 1.15356 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22663766D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968966 RMS(Int)= 0.00005706 Iteration 2 RMS(Cart)= 0.00005468 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.79811 -0.00069 0.00000 0.00000 -0.00000 15.79811 R2 14.73203 0.00026 0.00000 0.01878 0.01878 14.75082 R3 1.82601 -0.00236 0.00000 -0.00480 -0.00479 1.82122 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82122 A1 1.82263 -0.00015 0.00000 0.00005 0.00005 1.82269 A2 2.14478 0.00036 0.00000 -0.01098 -0.01097 2.13381 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017556 0.001800 NO RMS Displacement 0.009681 0.001200 NO Predicted change in Energy=-6.130811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087857 -0.000000 -4.037737 2 8 0 -0.240840 -0.000000 4.320863 3 1 0 0.530822 0.000000 3.743503 4 1 0 -0.992307 -0.000000 3.717453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.360000 0.000000 3 H 7.805796 0.963747 0.000000 4 H 7.807752 0.963747 1.523352 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1770561 0.6175398 0.6166586 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0460017799 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0454216094 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003634 -0.000000 -0.000679 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767180655 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007843 0.000000000 0.000429956 2 8 0.000005098 0.000000000 -0.000429464 3 1 0.000002420 -0.000000000 -0.000000809 4 1 0.000000325 -0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429956 RMS 0.000175451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333159 RMS 0.000143086 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6821D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12069 R2 -0.05654 0.07681 R3 0.25242 -0.12034 0.93298 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00712 -0.00605 0.04823 -0.00240 0.16146 A2 -0.17429 0.15146 -0.40365 0.02230 -0.01734 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38995 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01506 0.15879 0.56105 1.15233 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00001513 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 15.79811 -0.00033 -0.00000 0.00000 0.00000 15.79811 R2 14.75082 -0.00010 0.00001 0.00002 0.00003 14.75084 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 1.82269 0.00000 0.00000 0.00000 0.00000 1.82269 A2 2.13381 -0.00014 -0.00001 -0.00001 -0.00002 2.13379 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=-9.133225D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.36 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8058 -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) 104.4324 -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)= 0.00987062 RMS(Int)= 0.00475099 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00475092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475092 Iteration 1 RMS(Cart)= 0.00222896 RMS(Int)= 0.00107371 Iteration 2 RMS(Cart)= 0.00050375 RMS(Int)= 0.00116388 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120670 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121735 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121981 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122036 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085727 -0.000000 -4.047825 2 8 0 -0.238069 -0.000000 4.324789 3 1 0 0.529474 0.000000 3.737783 4 1 0 -0.995860 -0.000000 3.729336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.374000 0.000000 3 H 7.809876 0.966280 0.000000 4 H 7.830235 0.963748 1.525357 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0882863 0.6154729 0.6145954 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0157185224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0151384187 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003789 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000012 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767163166 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008667 0.000000000 0.000427938 2 8 0.002010156 0.000000000 -0.001835953 3 1 -0.002045726 -0.000000000 0.001475096 4 1 0.000044237 -0.000000000 -0.000067081 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045726 RMS 0.001078657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358514 RMS 0.000945618 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 0.12069 R2 -0.05654 0.07681 R3 0.25242 -0.12034 0.93298 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00712 -0.00605 0.04823 -0.00240 0.16146 A2 -0.17429 0.15146 -0.40365 0.02230 -0.01734 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38995 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15879 0.56105 1.15410 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22620311D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969148 RMS(Int)= 0.00005709 Iteration 2 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.82457 -0.00069 0.00000 0.00000 -0.00000 15.82457 R2 14.75853 0.00026 0.00000 0.01878 0.01878 14.77731 R3 1.82601 -0.00236 0.00000 -0.00480 -0.00479 1.82121 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82121 A1 1.82269 -0.00015 0.00000 0.00005 0.00005 1.82274 A2 2.14484 0.00036 0.00000 -0.01098 -0.01097 2.13387 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017560 0.001800 NO RMS Displacement 0.009683 0.001200 NO Predicted change in Energy=-6.128649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087675 -0.000000 -4.048246 2 8 0 -0.240932 0.000000 4.324351 3 1 0 0.530790 0.000000 3.747075 4 1 0 -0.992365 -0.000000 3.720902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.374000 0.000000 3 H 7.819817 0.963744 0.000000 4 H 7.821644 0.963744 1.523381 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1608734 0.6154615 0.6145862 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0275119828 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0269318815 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003633 0.000000 -0.000678 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767169307 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007802 -0.000000000 0.000427759 2 8 0.000005361 -0.000000000 -0.000427396 3 1 0.000002102 0.000000000 -0.000000679 4 1 0.000000338 0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427759 RMS 0.000174580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331465 RMS 0.000142357 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6828D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12071 R2 -0.05655 0.07682 R3 0.25251 -0.12038 0.93334 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00713 -0.00605 0.04825 -0.00240 0.16146 A2 -0.17432 0.15148 -0.40379 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39000 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01506 0.15879 0.56105 1.15274 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00001424 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 15.82457 -0.00033 -0.00000 0.00000 0.00000 15.82457 R2 14.77731 -0.00010 0.00001 0.00002 0.00003 14.77734 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 1.82274 0.00000 0.00000 0.00000 0.00000 1.82274 A2 2.13387 -0.00014 -0.00001 -0.00001 -0.00002 2.13385 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=-9.230486D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.374 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8198 -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) 104.4355 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2616 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987121 RMS(Int)= 0.00475085 Iteration 2 RMS(Cart)= 0.00002431 RMS(Int)= 0.00475078 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475078 Iteration 1 RMS(Cart)= 0.00222897 RMS(Int)= 0.00107362 Iteration 2 RMS(Cart)= 0.00050372 RMS(Int)= 0.00116377 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120659 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121724 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121969 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122025 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085548 -0.000000 -4.058335 2 8 0 -0.238160 0.000000 4.328277 3 1 0 0.529443 0.000000 3.741354 4 1 0 -0.995918 -0.000000 3.732787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.388000 0.000000 3 H 7.823896 0.966278 0.000000 4 H 7.844129 0.963746 1.525385 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0719372 0.6134050 0.6125334 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9972932011 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9967131658 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003788 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000012 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767151878 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008628 -0.000000000 0.000425788 2 8 0.002010257 -0.000000000 -0.001833371 3 1 -0.002045837 0.000000000 0.001474729 4 1 0.000044208 0.000000000 -0.000067146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045837 RMS 0.001078212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002358171 RMS 0.000945363 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 0.12071 R2 -0.05655 0.07682 R3 0.25251 -0.12038 0.93334 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00713 -0.00605 0.04825 -0.00240 0.16146 A2 -0.17432 0.15148 -0.40379 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39000 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15879 0.56105 1.15451 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22576255D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969230 RMS(Int)= 0.00005711 Iteration 2 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.85102 -0.00069 0.00000 0.00000 -0.00000 15.85102 R2 14.78502 0.00026 0.00000 0.01878 0.01878 14.80381 R3 1.82600 -0.00236 0.00000 -0.00480 -0.00479 1.82121 R4 1.82122 0.00001 0.00000 -0.00001 -0.00001 1.82121 A1 1.82274 -0.00015 0.00000 0.00005 0.00005 1.82280 A2 2.14490 0.00036 0.00000 -0.01098 -0.01097 2.13393 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017562 0.001800 NO RMS Displacement 0.009684 0.001200 NO Predicted change in Energy=-6.126456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087493 -0.000000 -4.058756 2 8 0 -0.241024 -0.000000 4.327839 3 1 0 0.530758 0.000000 3.750647 4 1 0 -0.992424 -0.000000 3.724351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.388000 0.000000 3 H 7.833837 0.963742 0.000000 4 H 7.835538 0.963742 1.523409 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1448436 0.6133937 0.6125243 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 20.0090847030 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 20.0085046701 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003631 -0.000000 -0.000678 Rot= 1.000000 -0.000000 0.000013 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767158017 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007763 0.000000000 0.000425613 2 8 0.000005619 0.000000000 -0.000425376 3 1 0.000001792 -0.000000000 -0.000000552 4 1 0.000000352 -0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425613 RMS 0.000173730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329810 RMS 0.000141644 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= -6.14D-06 DEPred=-6.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6829D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12072 R2 -0.05656 0.07682 R3 0.25256 -0.12041 0.93360 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00713 -0.00605 0.04826 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40388 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39002 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01505 0.15879 0.56105 1.15301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001336 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 15.85102 -0.00033 -0.00000 0.00000 0.00000 15.85102 R2 14.80381 -0.00010 0.00001 0.00002 0.00002 14.80383 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 2.13393 -0.00014 -0.00001 -0.00001 -0.00002 2.13391 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=-9.306578D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.388 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8338 -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) 122.2652 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987179 RMS(Int)= 0.00475071 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00475064 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475064 Iteration 1 RMS(Cart)= 0.00222898 RMS(Int)= 0.00107352 Iteration 2 RMS(Cart)= 0.00050369 RMS(Int)= 0.00116367 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120648 Iteration 4 RMS(Cart)= 0.00002575 RMS(Int)= 0.00121712 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121957 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122013 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085368 -0.000000 -4.068844 2 8 0 -0.238250 -0.000000 4.331765 3 1 0 0.529412 0.000000 3.744923 4 1 0 -0.995976 -0.000000 3.736238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.402000 0.000000 3 H 7.837916 0.966275 0.000000 4 H 7.858023 0.963743 1.525413 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0557434 0.6113476 0.6104817 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9789300474 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9783500796 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003787 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767140646 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008591 0.000000000 0.000423687 2 8 0.002010355 0.000000000 -0.001830843 3 1 -0.002045944 -0.000000000 0.001474364 4 1 0.000044180 -0.000000000 -0.000067208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045944 RMS 0.001077776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357834 RMS 0.000945114 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 0.12072 R2 -0.05656 0.07682 R3 0.25256 -0.12041 0.93360 R4 -0.03597 0.01933 0.02238 0.56125 A1 0.00713 -0.00605 0.04826 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40388 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39002 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.15478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22532097D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969216 RMS(Int)= 0.00005711 Iteration 2 RMS(Cart)= 0.00005473 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.87748 -0.00069 0.00000 0.00000 -0.00000 15.87748 R2 14.81151 0.00026 0.00000 0.01878 0.01878 14.83030 R3 1.82599 -0.00236 0.00000 -0.00479 -0.00479 1.82120 R4 1.82121 0.00001 0.00000 -0.00001 -0.00001 1.82120 A1 1.82280 -0.00015 0.00000 0.00005 0.00005 1.82285 A2 2.14497 0.00036 0.00000 -0.01098 -0.01097 2.13399 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017562 0.001800 NO RMS Displacement 0.009684 0.001200 NO Predicted change in Energy=-6.124260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087310 -0.000000 -4.069265 2 8 0 -0.241115 0.000000 4.331327 3 1 0 0.530726 0.000000 3.754217 4 1 0 -0.992482 -0.000000 3.727803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.402000 0.000000 3 H 7.847855 0.963740 0.000000 4 H 7.849433 0.963740 1.523437 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1289678 0.6113363 0.6104726 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9907196486 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9901396831 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003629 0.000000 -0.000678 Rot= 1.000000 0.000000 0.000013 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767146783 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007726 -0.000000000 0.000423516 2 8 0.000005868 -0.000000000 -0.000423401 3 1 0.000001493 0.000000000 -0.000000430 4 1 0.000000365 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423516 RMS 0.000172899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328193 RMS 0.000140948 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= -6.14D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6824D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12072 R2 -0.05656 0.07682 R3 0.25259 -0.12042 0.93376 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00713 -0.00605 0.04827 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40392 0.02231 -0.01736 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39003 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01505 0.15879 0.56105 1.15316 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001251 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 15.87748 -0.00033 -0.00000 0.00000 0.00000 15.87748 R2 14.83030 -0.00009 0.00001 0.00001 0.00002 14.83032 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 1.82285 0.00000 0.00000 -0.00000 0.00000 1.82285 A2 2.13399 -0.00014 -0.00001 -0.00001 -0.00001 2.13398 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=-9.361153D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.402 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8479 -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) 104.4417 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2689 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987237 RMS(Int)= 0.00475058 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00475051 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475051 Iteration 1 RMS(Cart)= 0.00222898 RMS(Int)= 0.00107343 Iteration 2 RMS(Cart)= 0.00050367 RMS(Int)= 0.00116357 Iteration 3 RMS(Cart)= 0.00011386 RMS(Int)= 0.00120637 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121701 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121946 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00122002 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085188 -0.000000 -4.079354 2 8 0 -0.238339 0.000000 4.335253 3 1 0 0.529380 0.000000 3.748491 4 1 0 -0.996035 -0.000000 3.739691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.416000 0.000000 3 H 7.851933 0.966272 0.000000 4 H 7.871919 0.963741 1.525440 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0397104 0.6093004 0.6084404 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9606287495 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9600488484 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003785 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767129469 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008556 -0.000000000 0.000421633 2 8 0.002010451 -0.000000000 -0.001828372 3 1 -0.002046045 0.000000000 0.001474005 4 1 0.000044151 0.000000000 -0.000067266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046045 RMS 0.001077349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357502 RMS 0.000944869 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 0.12072 R2 -0.05656 0.07682 R3 0.25259 -0.12042 0.93376 R4 -0.03597 0.01933 0.02237 0.56125 A1 0.00713 -0.00605 0.04827 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40392 0.02231 -0.01736 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39003 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.15493 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22488341D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00969112 RMS(Int)= 0.00005710 Iteration 2 RMS(Cart)= 0.00005472 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.90393 -0.00069 0.00000 0.00000 -0.00000 15.90393 R2 14.83800 0.00026 0.00000 0.01877 0.01878 14.85678 R3 1.82599 -0.00236 0.00000 -0.00479 -0.00479 1.82120 R4 1.82121 0.00001 0.00000 -0.00001 -0.00001 1.82120 A1 1.82285 -0.00015 0.00000 0.00005 0.00005 1.82290 A2 2.14503 0.00036 0.00000 -0.01098 -0.01097 2.13406 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017561 0.001800 NO RMS Displacement 0.009683 0.001200 NO Predicted change in Energy=-6.122084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.087127 -0.000000 -4.079774 2 8 0 -0.241205 -0.000000 4.334815 3 1 0 0.530692 0.000000 3.757784 4 1 0 -0.992542 -0.000000 3.731256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.416000 0.000000 3 H 7.861871 0.963737 0.000000 4 H 7.863331 0.963737 1.523464 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.1132468 0.6092892 0.6084313 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9724165304 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9718366315 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003627 -0.000000 -0.000678 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767135604 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007691 0.000000000 0.000421466 2 8 0.000006104 0.000000000 -0.000421466 3 1 0.000001209 -0.000000000 -0.000000314 4 1 0.000000377 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421466 RMS 0.000172086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326612 RMS 0.000140267 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= -6.14D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6814D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12072 R2 -0.05656 0.07682 R3 0.25258 -0.12041 0.93382 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00713 -0.00605 0.04827 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40392 0.02231 -0.01736 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39003 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01505 0.15879 0.56105 1.15319 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001170 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 15.90393 -0.00033 -0.00000 0.00000 0.00000 15.90393 R2 14.85678 -0.00009 0.00001 0.00001 0.00002 14.85681 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 1.82290 0.00000 0.00000 -0.00000 -0.00000 1.82290 A2 2.13406 -0.00014 -0.00001 -0.00001 -0.00001 2.13405 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 0.000012 0.001200 YES Predicted change in Energy=-9.395042D-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) 7.8619 -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) 104.4447 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2727 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987295 RMS(Int)= 0.00475045 Iteration 2 RMS(Cart)= 0.00002433 RMS(Int)= 0.00475038 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475038 Iteration 1 RMS(Cart)= 0.00222899 RMS(Int)= 0.00107335 Iteration 2 RMS(Cart)= 0.00050364 RMS(Int)= 0.00116347 Iteration 3 RMS(Cart)= 0.00011385 RMS(Int)= 0.00120626 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121690 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121935 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00121991 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00122004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085008 -0.000000 -4.089863 2 8 0 -0.238427 0.000000 4.338741 3 1 0 0.529347 0.000000 3.752057 4 1 0 -0.996094 -0.000000 3.743147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.430000 0.000000 3 H 7.865948 0.966269 0.000000 4 H 7.885817 0.963738 1.525468 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0238409 0.6072636 0.6064092 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9423889866 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9418091512 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003784 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000013 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767118346 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008522 -0.000000000 0.000419624 2 8 0.002010541 -0.000000000 -0.001825959 3 1 -0.002046141 0.000000000 0.001473656 4 1 0.000044122 0.000000000 -0.000067321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046141 RMS 0.001076932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002357176 RMS 0.000944629 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 0.12072 R2 -0.05656 0.07682 R3 0.25258 -0.12041 0.93382 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00713 -0.00605 0.04827 -0.00240 0.16146 A2 -0.17434 0.15149 -0.40392 0.02231 -0.01736 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39003 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.15496 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22445523D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968928 RMS(Int)= 0.00005709 Iteration 2 RMS(Cart)= 0.00005471 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.93039 -0.00068 0.00000 0.00000 -0.00000 15.93039 R2 14.86449 0.00026 0.00000 0.01877 0.01878 14.88326 R3 1.82598 -0.00236 0.00000 -0.00479 -0.00479 1.82120 R4 1.82120 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82290 -0.00015 0.00000 0.00005 0.00005 1.82296 A2 2.14510 0.00036 0.00000 -0.01098 -0.01097 2.13413 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017559 0.001800 NO RMS Displacement 0.009681 0.001200 NO Predicted change in Energy=-6.119956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086943 -0.000000 -4.090283 2 8 0 -0.241294 0.000000 4.338304 3 1 0 0.530657 0.000000 3.761349 4 1 0 -0.992602 -0.000000 3.734713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.430000 0.000000 3 H 7.875884 0.963735 0.000000 4 H 7.877232 0.963735 1.523492 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0976794 0.6072524 0.6064002 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9541750567 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9535952236 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003624 0.000000 -0.000678 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767124478 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007658 -0.000000000 0.000419461 2 8 0.000006323 -0.000000000 -0.000419568 3 1 0.000000945 0.000000000 -0.000000207 4 1 0.000000390 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419568 RMS 0.000171290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325066 RMS 0.000139602 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6798D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12071 R2 -0.05655 0.07681 R3 0.25255 -0.12039 0.93379 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00713 -0.00605 0.04826 -0.00240 0.16146 A2 -0.17433 0.15148 -0.40387 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39001 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01505 0.15879 0.56105 1.15311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001094 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 15.93039 -0.00033 -0.00000 0.00000 0.00000 15.93039 R2 14.88326 -0.00009 0.00001 0.00001 0.00002 14.88328 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 1.82296 -0.00000 0.00000 -0.00000 -0.00000 1.82296 A2 2.13413 -0.00014 -0.00001 -0.00001 -0.00001 2.13412 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 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-9.409655D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.43 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8759 -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) 104.4477 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2768 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987351 RMS(Int)= 0.00475032 Iteration 2 RMS(Cart)= 0.00002434 RMS(Int)= 0.00475026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475026 Iteration 1 RMS(Cart)= 0.00222901 RMS(Int)= 0.00107326 Iteration 2 RMS(Cart)= 0.00050362 RMS(Int)= 0.00116338 Iteration 3 RMS(Cart)= 0.00011384 RMS(Int)= 0.00120616 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121680 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121925 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00121981 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084827 -0.000000 -4.100372 2 8 0 -0.238514 0.000000 4.342229 3 1 0 0.529314 0.000000 3.755619 4 1 0 -0.996154 -0.000000 3.746605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.444000 0.000000 3 H 7.879960 0.966266 0.000000 4 H 7.899719 0.963736 1.525495 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0081386 0.6052369 0.6043882 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9242104593 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9236306889 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003783 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000013 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767107275 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008490 -0.000000000 0.000417658 2 8 0.002010627 -0.000000000 -0.001823603 3 1 -0.002046228 0.000000000 0.001473319 4 1 0.000044092 0.000000000 -0.000067374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046228 RMS 0.001076525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356853 RMS 0.000944394 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 0.12071 R2 -0.05655 0.07681 R3 0.25255 -0.12039 0.93379 R4 -0.03597 0.01933 0.02236 0.56125 A1 0.00713 -0.00605 0.04826 -0.00240 0.16146 A2 -0.17433 0.15148 -0.40387 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39001 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.15488 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22403927D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968670 RMS(Int)= 0.00005706 Iteration 2 RMS(Cart)= 0.00005469 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.95685 -0.00068 0.00000 0.00000 -0.00000 15.95685 R2 14.89097 0.00026 0.00000 0.01876 0.01877 14.90974 R3 1.82598 -0.00236 0.00000 -0.00479 -0.00479 1.82119 R4 1.82120 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82296 -0.00015 0.00000 0.00005 0.00005 1.82301 A2 2.14517 0.00036 0.00000 -0.01097 -0.01096 2.13421 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017555 0.001800 NO RMS Displacement 0.009678 0.001200 NO Predicted change in Energy=-6.117889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086758 -0.000000 -4.100792 2 8 0 -0.241381 -0.000000 4.341792 3 1 0 0.530621 0.000000 3.764909 4 1 0 -0.992663 -0.000000 3.738173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.444000 0.000000 3 H 7.889893 0.963733 0.000000 4 H 7.891137 0.963733 1.523519 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0822643 0.6052258 0.6043792 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9359949336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9354151655 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003621 -0.000000 -0.000678 Rot= 1.000000 -0.000000 0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767113405 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007627 0.000000000 0.000417498 2 8 0.000006523 0.000000000 -0.000417704 3 1 0.000000702 -0.000000000 -0.000000108 4 1 0.000000402 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417704 RMS 0.000170510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323552 RMS 0.000138950 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6778D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12070 R2 -0.05654 0.07680 R3 0.25250 -0.12035 0.93367 R4 -0.03597 0.01934 0.02235 0.56125 A1 0.00712 -0.00605 0.04825 -0.00240 0.16146 A2 -0.17431 0.15146 -0.40379 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38998 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01505 0.15879 0.56105 1.15292 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.95685 -0.00032 -0.00000 0.00000 0.00000 15.95685 R2 14.90974 -0.00009 0.00001 0.00001 0.00002 14.90976 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 1.82301 -0.00000 0.00000 -0.00000 -0.00000 1.82301 A2 2.13421 -0.00014 -0.00001 -0.00001 -0.00001 2.13420 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 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-9.406923D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.444 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.8899 -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) 104.4507 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2812 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987407 RMS(Int)= 0.00475021 Iteration 2 RMS(Cart)= 0.00002434 RMS(Int)= 0.00475014 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475014 Iteration 1 RMS(Cart)= 0.00222902 RMS(Int)= 0.00107318 Iteration 2 RMS(Cart)= 0.00050360 RMS(Int)= 0.00116329 Iteration 3 RMS(Cart)= 0.00011383 RMS(Int)= 0.00120607 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121670 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121915 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121971 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084645 -0.000000 -4.110881 2 8 0 -0.238599 0.000000 4.345718 3 1 0 0.529278 0.000000 3.759178 4 1 0 -0.996216 -0.000000 3.750067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.458000 0.000000 3 H 7.893968 0.966264 0.000000 4 H 7.913625 0.963734 1.525522 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9926041 0.6032204 0.6023773 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9060928524 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9055131461 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003781 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767096255 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008459 -0.000000000 0.000415732 2 8 0.002010705 -0.000000000 -0.001821306 3 1 -0.002046307 0.000000000 0.001472997 4 1 0.000044061 0.000000000 -0.000067423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046307 RMS 0.001076126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356536 RMS 0.000944164 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 0.12070 R2 -0.05654 0.07680 R3 0.25250 -0.12035 0.93367 R4 -0.03597 0.01934 0.02235 0.56125 A1 0.00712 -0.00605 0.04825 -0.00240 0.16146 A2 -0.17431 0.15146 -0.40379 0.02231 -0.01735 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38998 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.15469 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22364025D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968348 RMS(Int)= 0.00005703 Iteration 2 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 15.98330 -0.00068 0.00000 0.00000 -0.00000 15.98330 R2 14.91744 0.00026 0.00000 0.01876 0.01876 14.93620 R3 1.82597 -0.00236 0.00000 -0.00479 -0.00479 1.82119 R4 1.82119 0.00001 0.00000 -0.00001 -0.00001 1.82119 A1 1.82301 -0.00015 0.00000 0.00005 0.00005 1.82306 A2 2.14525 0.00036 0.00000 -0.01097 -0.01096 2.13429 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017550 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-6.115907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086572 -0.000000 -4.111301 2 8 0 -0.241467 0.000000 4.345280 3 1 0 0.530583 0.000000 3.768465 4 1 0 -0.992726 -0.000000 3.741638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.458000 0.000000 3 H 7.903897 0.963731 0.000000 4 H 7.905046 0.963730 1.523546 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0669994 0.6032093 0.6023684 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.9178758718 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.9172961678 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003617 -0.000000 -0.000677 Rot= 1.000000 -0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767102384 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007598 -0.000000000 0.000415576 2 8 0.000006702 -0.000000000 -0.000415870 3 1 0.000000482 0.000000000 -0.000000019 4 1 0.000000414 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415870 RMS 0.000169743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322068 RMS 0.000138312 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= -6.13D-06 DEPred=-6.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6753D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12068 R2 -0.05653 0.07679 R3 0.25243 -0.12030 0.93347 R4 -0.03598 0.01934 0.02234 0.56125 A1 0.00712 -0.00604 0.04824 -0.00240 0.16146 A2 -0.17428 0.15144 -0.40367 0.02231 -0.01734 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38994 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01506 0.15879 0.56105 1.15264 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00000960 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 15.98330 -0.00032 -0.00000 0.00000 0.00000 15.98330 R2 14.93620 -0.00009 0.00001 0.00001 0.00002 14.93622 R3 1.82119 -0.00006 -0.00000 0.00000 -0.00000 1.82118 R4 1.82119 -0.00000 -0.00000 -0.00000 -0.00000 1.82119 A1 1.82306 -0.00000 0.00000 -0.00000 -0.00000 1.82306 A2 2.13429 -0.00014 -0.00001 -0.00001 -0.00001 2.13428 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 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-9.389306D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.458 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9039 -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) 104.4537 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2859 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987462 RMS(Int)= 0.00475009 Iteration 2 RMS(Cart)= 0.00002435 RMS(Int)= 0.00475003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00475003 Iteration 1 RMS(Cart)= 0.00222905 RMS(Int)= 0.00107311 Iteration 2 RMS(Cart)= 0.00050358 RMS(Int)= 0.00116320 Iteration 3 RMS(Cart)= 0.00011382 RMS(Int)= 0.00120597 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121661 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121906 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121961 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084462 -0.000000 -4.121390 2 8 0 -0.238683 -0.000000 4.349206 3 1 0 0.529242 0.000000 3.762732 4 1 0 -0.996279 -0.000000 3.753533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.472000 0.000000 3 H 7.907971 0.966261 0.000000 4 H 7.927535 0.963731 1.525548 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9772382 0.6012139 0.6003764 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8880358664 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8874562235 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003780 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767085285 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008430 0.000000000 0.000413843 2 8 0.002010777 0.000000000 -0.001819066 3 1 -0.002046377 -0.000000000 0.001472693 4 1 0.000044030 -0.000000000 -0.000067470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046377 RMS 0.001075738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002356222 RMS 0.000943939 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 0.12068 R2 -0.05653 0.07679 R3 0.25243 -0.12030 0.93347 R4 -0.03598 0.01934 0.02234 0.56125 A1 0.00712 -0.00604 0.04824 -0.00240 0.16146 A2 -0.17428 0.15144 -0.40367 0.02231 -0.01734 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38994 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15879 0.56106 1.15441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22326090D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967971 RMS(Int)= 0.00005698 Iteration 2 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.00976 -0.00068 0.00000 0.00000 -0.00000 16.00976 R2 14.94390 0.00026 0.00000 0.01875 0.01876 14.96266 R3 1.82597 -0.00236 0.00000 -0.00479 -0.00479 1.82118 R4 1.82119 0.00001 0.00000 -0.00001 -0.00001 1.82118 A1 1.82306 -0.00015 0.00000 0.00005 0.00005 1.82311 A2 2.14533 0.00036 0.00000 -0.01096 -0.01095 2.13438 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017544 0.001800 NO RMS Displacement 0.009671 0.001200 NO Predicted change in Energy=-6.114024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086386 -0.000000 -4.121810 2 8 0 -0.241550 -0.000000 4.348769 3 1 0 0.530544 0.000000 3.772016 4 1 0 -0.992791 -0.000000 3.745106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.472000 0.000000 3 H 7.917897 0.963728 0.000000 4 H 7.918961 0.963728 1.523572 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0518815 0.6012029 0.6003675 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8998175794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8992379387 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003614 0.000000 -0.000677 Rot= 1.000000 0.000000 0.000014 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767091412 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007571 0.000000000 0.000413691 2 8 0.000006858 0.000000000 -0.000414063 3 1 0.000000289 -0.000000000 0.000000059 4 1 0.000000424 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414063 RMS 0.000168990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320614 RMS 0.000137686 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= -6.13D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6726D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05651 0.07678 R3 0.25234 -0.12024 0.93321 R4 -0.03598 0.01934 0.02233 0.56125 A1 0.00711 -0.00604 0.04822 -0.00240 0.16146 A2 -0.17424 0.15141 -0.40351 0.02232 -0.01733 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01506 0.15879 0.56105 1.15228 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.00976 -0.00032 -0.00000 0.00000 0.00000 16.00976 R2 14.96266 -0.00009 0.00001 0.00001 0.00002 14.96267 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 2.13438 -0.00013 -0.00001 -0.00001 -0.00001 2.13437 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 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-9.359305D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.472 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9179 -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) 104.4566 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2909 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987516 RMS(Int)= 0.00474999 Iteration 2 RMS(Cart)= 0.00002435 RMS(Int)= 0.00474992 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474992 Iteration 1 RMS(Cart)= 0.00222907 RMS(Int)= 0.00107304 Iteration 2 RMS(Cart)= 0.00050356 RMS(Int)= 0.00116312 Iteration 3 RMS(Cart)= 0.00011381 RMS(Int)= 0.00120589 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121652 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121897 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121952 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084279 -0.000000 -4.131898 2 8 0 -0.238764 0.000000 4.352695 3 1 0 0.529204 0.000000 3.766282 4 1 0 -0.996343 -0.000000 3.757003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.486000 0.000000 3 H 7.921970 0.966258 0.000000 4 H 7.941450 0.963729 1.525574 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9620397 0.5992175 0.5983854 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8700391977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8694596173 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003779 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767074365 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008402 -0.000000000 0.000411989 2 8 0.002010842 -0.000000000 -0.001816883 3 1 -0.002046437 0.000000000 0.001472408 4 1 0.000043997 0.000000000 -0.000067515 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046437 RMS 0.001075358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355913 RMS 0.000943717 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 0.12066 R2 -0.05651 0.07678 R3 0.25234 -0.12024 0.93321 R4 -0.03598 0.01934 0.02233 0.56125 A1 0.00711 -0.00604 0.04822 -0.00240 0.16146 A2 -0.17424 0.15141 -0.40351 0.02232 -0.01733 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15879 0.56106 1.15405 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22290414D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967548 RMS(Int)= 0.00005694 Iteration 2 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.03622 -0.00068 0.00000 0.00000 -0.00000 16.03622 R2 14.97035 0.00026 0.00000 0.01874 0.01875 14.98910 R3 1.82596 -0.00236 0.00000 -0.00479 -0.00479 1.82118 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82118 A1 1.82311 -0.00015 0.00000 0.00005 0.00005 1.82316 A2 2.14542 0.00037 0.00000 -0.01096 -0.01095 2.13447 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017538 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.112254D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086198 -0.000000 -4.132318 2 8 0 -0.241631 -0.000000 4.352258 3 1 0 0.530503 0.000000 3.775563 4 1 0 -0.992857 -0.000000 3.748580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.486000 0.000000 3 H 7.931891 0.963726 0.000000 4 H 7.932881 0.963726 1.523599 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0369068 0.5992065 0.5983766 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8818197647 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8812401864 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003610 -0.000000 -0.000677 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767080491 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007546 0.000000000 0.000411840 2 8 0.000006989 0.000000000 -0.000412280 3 1 0.000000122 -0.000000000 0.000000126 4 1 0.000000434 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412280 RMS 0.000168249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319185 RMS 0.000137072 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= -6.13D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6695D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05649 0.07677 R3 0.25223 -0.12018 0.93289 R4 -0.03598 0.01934 0.02231 0.56125 A1 0.00710 -0.00604 0.04820 -0.00240 0.16146 A2 -0.17420 0.15138 -0.40334 0.02232 -0.01732 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38982 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15879 0.56105 1.15185 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000855 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 16.03622 -0.00032 -0.00000 0.00000 0.00000 16.03622 R2 14.98910 -0.00009 0.00001 0.00001 0.00002 14.98912 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 2.13447 -0.00013 -0.00001 -0.00000 -0.00001 2.13446 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 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.319448D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.486 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9319 -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) 104.4595 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.2963 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987569 RMS(Int)= 0.00474989 Iteration 2 RMS(Cart)= 0.00002436 RMS(Int)= 0.00474983 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474983 Iteration 1 RMS(Cart)= 0.00222910 RMS(Int)= 0.00107297 Iteration 2 RMS(Cart)= 0.00050355 RMS(Int)= 0.00116305 Iteration 3 RMS(Cart)= 0.00011380 RMS(Int)= 0.00120581 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121644 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121889 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121944 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084094 -0.000000 -4.142407 2 8 0 -0.238844 0.000000 4.356184 3 1 0 0.529164 0.000000 3.769827 4 1 0 -0.996408 -0.000000 3.760478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.500000 0.000000 3 H 7.935964 0.966256 0.000000 4 H 7.955370 0.963727 1.525601 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9470066 0.5972309 0.5964044 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8521025477 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8515230290 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003777 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767063493 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008376 -0.000000000 0.000410168 2 8 0.002010898 -0.000000000 -0.001814755 3 1 -0.002046486 0.000000000 0.001472145 4 1 0.000043963 0.000000000 -0.000067557 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046486 RMS 0.001074987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355608 RMS 0.000943501 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 0.12063 R2 -0.05649 0.07677 R3 0.25223 -0.12018 0.93289 R4 -0.03598 0.01934 0.02231 0.56125 A1 0.00710 -0.00604 0.04820 -0.00240 0.16146 A2 -0.17420 0.15138 -0.40334 0.02232 -0.01732 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38982 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01514 0.15879 0.56106 1.15362 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22257214D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967088 RMS(Int)= 0.00005689 Iteration 2 RMS(Cart)= 0.00005453 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.06267 -0.00068 0.00000 0.00000 -0.00000 16.06267 R2 14.99680 0.00026 0.00000 0.01873 0.01874 15.01554 R3 1.82596 -0.00236 0.00000 -0.00479 -0.00478 1.82117 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82117 A1 1.82316 -0.00015 0.00000 0.00005 0.00005 1.82321 A2 2.14552 0.00037 0.00000 -0.01095 -0.01094 2.13457 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017530 0.001800 NO RMS Displacement 0.009662 0.001200 NO Predicted change in Energy=-6.110608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.086009 -0.000000 -4.142827 2 8 0 -0.241709 0.000000 4.355747 3 1 0 0.530461 0.000000 3.779103 4 1 0 -0.992924 -0.000000 3.752059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.500000 0.000000 3 H 7.945880 0.963724 0.000000 4 H 7.946806 0.963723 1.523625 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0220711 0.5972200 0.5963955 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8638821364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8633026198 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003606 0.000000 -0.000677 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767069617 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007522 -0.000000000 0.000410022 2 8 0.000007095 -0.000000000 -0.000410518 3 1 -0.000000017 0.000000000 0.000000182 4 1 0.000000444 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410518 RMS 0.000167519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317781 RMS 0.000136468 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6662D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05647 0.07675 R3 0.25211 -0.12010 0.93252 R4 -0.03598 0.01934 0.02230 0.56125 A1 0.00710 -0.00603 0.04817 -0.00240 0.16145 A2 -0.17416 0.15134 -0.40314 0.02232 -0.01730 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38975 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15879 0.56105 1.15136 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000814 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 16.06267 -0.00032 -0.00000 0.00000 0.00000 16.06267 R2 15.01554 -0.00009 0.00001 0.00001 0.00002 15.01555 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 1.82321 -0.00000 0.00000 -0.00000 -0.00000 1.82321 A2 2.13457 -0.00013 -0.00001 -0.00000 -0.00001 2.13456 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 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.272104D-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) 7.9459 -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) 104.4624 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3021 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987622 RMS(Int)= 0.00474981 Iteration 2 RMS(Cart)= 0.00002436 RMS(Int)= 0.00474974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474974 Iteration 1 RMS(Cart)= 0.00222914 RMS(Int)= 0.00107291 Iteration 2 RMS(Cart)= 0.00050354 RMS(Int)= 0.00116299 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120574 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121637 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121881 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121937 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083908 -0.000000 -4.152916 2 8 0 -0.238921 0.000000 4.359673 3 1 0 0.529122 0.000000 3.773366 4 1 0 -0.996476 -0.000000 3.763959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.514000 0.000000 3 H 7.949953 0.966253 0.000000 4 H 7.969296 0.963725 1.525626 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9321359 0.5952542 0.5944331 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8342256228 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8336461651 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003776 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000014 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767052669 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008350 -0.000000000 0.000408375 2 8 0.002010947 -0.000000000 -0.001812682 3 1 -0.002046525 0.000000000 0.001471903 4 1 0.000043928 0.000000000 -0.000067597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046525 RMS 0.001074625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355306 RMS 0.000943288 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 0.12060 R2 -0.05647 0.07675 R3 0.25211 -0.12010 0.93252 R4 -0.03598 0.01934 0.02230 0.56125 A1 0.00710 -0.00603 0.04817 -0.00240 0.16145 A2 -0.17416 0.15134 -0.40314 0.02232 -0.01730 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38975 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15879 0.56106 1.15313 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22226647D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966602 RMS(Int)= 0.00005683 Iteration 2 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.08913 -0.00067 0.00000 0.00000 -0.00000 16.08913 R2 15.02323 0.00026 0.00000 0.01872 0.01873 15.04196 R3 1.82595 -0.00236 0.00000 -0.00479 -0.00478 1.82117 R4 1.82118 0.00001 0.00000 -0.00001 -0.00001 1.82117 A1 1.82321 -0.00015 0.00000 0.00005 0.00005 1.82326 A2 2.14562 0.00037 0.00000 -0.01095 -0.01094 2.13468 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017523 0.001800 NO RMS Displacement 0.009658 0.001200 NO Predicted change in Energy=-6.109094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085818 -0.000000 -4.153336 2 8 0 -0.241786 0.000000 4.359236 3 1 0 0.530416 0.000000 3.782639 4 1 0 -0.992994 -0.000000 3.755543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.514000 0.000000 3 H 7.959864 0.963722 0.000000 4 H 7.960737 0.963721 1.523651 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 432.0073694 0.5952434 0.5944243 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8460044041 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8454249485 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003602 -0.000000 -0.000677 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767058791 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007499 -0.000000000 0.000408232 2 8 0.000007174 -0.000000000 -0.000408773 3 1 -0.000000127 0.000000000 0.000000227 4 1 0.000000452 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408773 RMS 0.000166797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316398 RMS 0.000135874 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6628D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12057 R2 -0.05645 0.07674 R3 0.25198 -0.12002 0.93211 R4 -0.03598 0.01934 0.02229 0.56125 A1 0.00709 -0.00603 0.04814 -0.00240 0.16145 A2 -0.17411 0.15131 -0.40292 0.02232 -0.01729 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38968 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15879 0.56105 1.15082 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000782 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 16.08913 -0.00032 -0.00000 0.00000 0.00000 16.08913 R2 15.04196 -0.00009 0.00001 0.00001 0.00001 15.04198 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 1.82326 -0.00000 0.00000 -0.00000 -0.00000 1.82326 A2 2.13468 -0.00013 -0.00001 -0.00000 -0.00001 2.13467 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 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.219447D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.514 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9599 -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) 104.4652 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3083 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987673 RMS(Int)= 0.00474973 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00474966 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474966 Iteration 1 RMS(Cart)= 0.00222919 RMS(Int)= 0.00107286 Iteration 2 RMS(Cart)= 0.00050353 RMS(Int)= 0.00116293 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120568 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121630 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121875 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121930 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083720 -0.000000 -4.163424 2 8 0 -0.238995 0.000000 4.363162 3 1 0 0.529078 0.000000 3.776900 4 1 0 -0.996545 -0.000000 3.767444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.528000 0.000000 3 H 7.963935 0.966251 0.000000 4 H 7.983228 0.963722 1.525652 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9174231 0.5932873 0.5924716 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8164081224 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8158287249 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003775 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767041892 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008325 -0.000000000 0.000406608 2 8 0.002010987 -0.000000000 -0.001810660 3 1 -0.002046554 0.000000000 0.001471686 4 1 0.000043892 0.000000000 -0.000067634 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046554 RMS 0.001074271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355008 RMS 0.000943079 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 0.12057 R2 -0.05645 0.07674 R3 0.25198 -0.12002 0.93211 R4 -0.03598 0.01934 0.02229 0.56125 A1 0.00709 -0.00603 0.04814 -0.00240 0.16145 A2 -0.17411 0.15131 -0.40292 0.02232 -0.01729 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38968 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15879 0.56106 1.15260 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22198886D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966098 RMS(Int)= 0.00005678 Iteration 2 RMS(Cart)= 0.00005444 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.11558 -0.00067 0.00000 0.00000 -0.00000 16.11558 R2 15.04966 0.00027 0.00000 0.01871 0.01872 15.06838 R3 1.82595 -0.00236 0.00000 -0.00479 -0.00478 1.82117 R4 1.82117 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82326 -0.00015 0.00000 0.00005 0.00005 1.82331 A2 2.14573 0.00037 0.00000 -0.01094 -0.01093 2.13480 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017515 0.001800 NO RMS Displacement 0.009653 0.001200 NO Predicted change in Energy=-6.107721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085627 -0.000000 -4.163844 2 8 0 -0.241860 0.000000 4.362725 3 1 0 0.530370 0.000000 3.786168 4 1 0 -0.993065 -0.000000 3.759033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.528000 0.000000 3 H 7.973841 0.963720 0.000000 4 H 7.974674 0.963719 1.523677 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9927965 0.5932765 0.5924629 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8281862761 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8276068806 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003598 0.000000 -0.000676 Rot= 1.000000 0.000000 0.000015 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767048013 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007478 -0.000000000 0.000406468 2 8 0.000007228 -0.000000000 -0.000407043 3 1 -0.000000209 0.000000000 0.000000260 4 1 0.000000459 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407043 RMS 0.000166084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315036 RMS 0.000135288 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6592D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12054 R2 -0.05642 0.07672 R3 0.25184 -0.11994 0.93167 R4 -0.03598 0.01935 0.02227 0.56125 A1 0.00708 -0.00602 0.04811 -0.00241 0.16145 A2 -0.17406 0.15127 -0.40269 0.02233 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38960 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15879 0.56105 1.15026 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000758 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 16.11558 -0.00032 -0.00000 0.00000 0.00000 16.11558 R2 15.06838 -0.00009 0.00001 0.00000 0.00001 15.06839 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 1.82331 -0.00000 0.00000 -0.00000 -0.00000 1.82331 A2 2.13480 -0.00013 -0.00001 -0.00000 -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 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.163243D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.528 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9738 -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) 104.4681 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3149 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987724 RMS(Int)= 0.00474966 Iteration 2 RMS(Cart)= 0.00002438 RMS(Int)= 0.00474959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474959 Iteration 1 RMS(Cart)= 0.00222924 RMS(Int)= 0.00107281 Iteration 2 RMS(Cart)= 0.00050353 RMS(Int)= 0.00116287 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120562 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121624 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121869 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121924 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083532 -0.000000 -4.173933 2 8 0 -0.239068 -0.000000 4.366651 3 1 0 0.529033 0.000000 3.780428 4 1 0 -0.996615 -0.000000 3.770935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.542000 0.000000 3 H 7.977913 0.966248 0.000000 4 H 7.997165 0.963720 1.525678 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9028637 0.5913302 0.5905198 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7986497637 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7980704256 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003773 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000015 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767031161 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008300 0.000000000 0.000404864 2 8 0.002011019 0.000000000 -0.001808687 3 1 -0.002046573 -0.000000000 0.001471492 4 1 0.000043854 -0.000000000 -0.000067669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046573 RMS 0.001073925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354714 RMS 0.000942875 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 0.12054 R2 -0.05642 0.07672 R3 0.25184 -0.11994 0.93167 R4 -0.03598 0.01935 0.02227 0.56125 A1 0.00708 -0.00602 0.04811 -0.00241 0.16145 A2 -0.17406 0.15127 -0.40269 0.02233 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38960 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15879 0.56106 1.15203 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22173953D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965586 RMS(Int)= 0.00005672 Iteration 2 RMS(Cart)= 0.00005439 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.14204 -0.00067 0.00000 0.00000 -0.00000 16.14204 R2 15.07607 0.00027 0.00000 0.01870 0.01871 15.09478 R3 1.82594 -0.00235 0.00000 -0.00479 -0.00478 1.82116 R4 1.82117 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82331 -0.00015 0.00000 0.00005 0.00005 1.82336 A2 2.14584 0.00037 0.00000 -0.01093 -0.01092 2.13492 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017507 0.001800 NO RMS Displacement 0.009647 0.001200 NO Predicted change in Energy=-6.106488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085434 -0.000000 -4.174352 2 8 0 -0.241931 -0.000000 4.366214 3 1 0 0.530321 0.000000 3.789692 4 1 0 -0.993138 -0.000000 3.762528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.542000 0.000000 3 H 7.987813 0.963717 0.000000 4 H 7.988616 0.963717 1.523702 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9783463 0.5913194 0.5905111 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.8104274631 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.8098481270 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003594 0.000000 -0.000676 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767037280 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007457 0.000000000 0.000404726 2 8 0.000007255 0.000000000 -0.000405323 3 1 -0.000000263 -0.000000000 0.000000282 4 1 0.000000466 -0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405323 RMS 0.000165378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313689 RMS 0.000134710 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6556D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12051 R2 -0.05640 0.07671 R3 0.25169 -0.11985 0.93121 R4 -0.03599 0.01935 0.02226 0.56125 A1 0.00707 -0.00601 0.04808 -0.00241 0.16145 A2 -0.17401 0.15123 -0.40245 0.02233 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38952 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15879 0.56105 1.14967 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000743 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 16.14204 -0.00031 -0.00000 0.00000 0.00000 16.14204 R2 15.09478 -0.00009 0.00001 0.00000 0.00001 15.09479 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 1.82336 -0.00000 0.00000 -0.00000 -0.00000 1.82336 A2 2.13492 -0.00013 -0.00001 -0.00000 -0.00001 2.13491 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 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.104933D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.542 -DE/DX = -0.0003 ! ! R2 R(1,3) 7.9878 -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) 104.4709 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3219 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987773 RMS(Int)= 0.00474959 Iteration 2 RMS(Cart)= 0.00002438 RMS(Int)= 0.00474953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474953 Iteration 1 RMS(Cart)= 0.00222929 RMS(Int)= 0.00107277 Iteration 2 RMS(Cart)= 0.00050353 RMS(Int)= 0.00116282 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120557 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121619 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121864 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121919 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083342 0.000000 -4.184441 2 8 0 -0.239138 0.000000 4.370140 3 1 0 0.528985 -0.000000 3.783951 4 1 0 -0.996688 -0.000000 3.774431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.556000 0.000000 3 H 7.991884 0.966246 0.000000 4 H 8.011108 0.963718 1.525703 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8884519 0.5893827 0.5885776 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7809502564 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7803709770 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003772 0.000000 -0.009382 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767020475 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008276 -0.000000000 0.000403138 2 8 0.002011044 -0.000000000 -0.001806759 3 1 -0.002046582 0.000000000 0.001471323 4 1 0.000043815 0.000000000 -0.000067702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046582 RMS 0.001073587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354423 RMS 0.000942673 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 0.12051 R2 -0.05640 0.07671 R3 0.25169 -0.11985 0.93121 R4 -0.03599 0.01935 0.02226 0.56125 A1 0.00707 -0.00601 0.04808 -0.00241 0.16145 A2 -0.17401 0.15123 -0.40245 0.02233 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38952 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15879 0.56106 1.15144 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22151904D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965074 RMS(Int)= 0.00005666 Iteration 2 RMS(Cart)= 0.00005433 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.16850 -0.00067 0.00000 0.00000 -0.00000 16.16850 R2 15.10247 0.00027 0.00000 0.01869 0.01870 15.12117 R3 1.82594 -0.00235 0.00000 -0.00479 -0.00478 1.82116 R4 1.82116 0.00001 0.00000 -0.00001 -0.00001 1.82116 A1 1.82336 -0.00015 0.00000 0.00005 0.00005 1.82341 A2 2.14596 0.00037 0.00000 -0.01093 -0.01091 2.13505 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017498 0.001800 NO RMS Displacement 0.009642 0.001200 NO Predicted change in Energy=-6.105400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085240 -0.000000 -4.184860 2 8 0 -0.242000 0.000000 4.369703 3 1 0 0.530271 0.000000 3.793211 4 1 0 -0.993213 -0.000000 3.766028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.556000 0.000000 3 H 8.001780 0.963715 0.000000 4 H 8.002565 0.963714 1.523727 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9640132 0.5893720 0.5885689 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7927276758 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7921483984 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003590 -0.000000 -0.000676 Rot= 1.000000 -0.000000 0.000015 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767026594 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007437 -0.000000000 0.000403003 2 8 0.000007257 -0.000000000 -0.000403612 3 1 -0.000000291 0.000000000 0.000000293 4 1 0.000000471 0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403612 RMS 0.000164677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312357 RMS 0.000134137 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6520D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12047 R2 -0.05637 0.07669 R3 0.25155 -0.11977 0.93073 R4 -0.03599 0.01935 0.02225 0.56125 A1 0.00706 -0.00601 0.04805 -0.00241 0.16145 A2 -0.17395 0.15119 -0.40221 0.02233 -0.01724 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38943 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15879 0.56105 1.14906 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000735 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 16.16850 -0.00031 -0.00000 0.00000 0.00000 16.16850 R2 15.12117 -0.00009 0.00001 0.00000 0.00001 15.12119 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 2.13505 -0.00013 -0.00001 -0.00000 -0.00001 2.13504 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 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.045535D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.556 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0018 -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) 104.4737 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3293 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987822 RMS(Int)= 0.00474954 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00474947 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474947 Iteration 1 RMS(Cart)= 0.00222935 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00050353 RMS(Int)= 0.00116278 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120552 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121614 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121859 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121915 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083151 -0.000000 -4.194949 2 8 0 -0.239205 0.000000 4.373630 3 1 0 0.528936 0.000000 3.787469 4 1 0 -0.996762 -0.000000 3.777933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.570000 0.000000 3 H 8.005851 0.966243 0.000000 4 H 8.025057 0.963715 1.525728 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8741817 0.5874448 0.5866450 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7633093197 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7627300983 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003770 -0.000000 -0.009382 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767009835 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008252 -0.000000000 0.000401428 2 8 0.002011061 -0.000000000 -0.001804872 3 1 -0.002046583 0.000000000 0.001471177 4 1 0.000043774 0.000000000 -0.000067734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046583 RMS 0.001073255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354135 RMS 0.000942475 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 0.12047 R2 -0.05637 0.07669 R3 0.25155 -0.11977 0.93073 R4 -0.03599 0.01935 0.02225 0.56125 A1 0.00706 -0.00601 0.04805 -0.00241 0.16145 A2 -0.17395 0.15119 -0.40221 0.02233 -0.01724 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38943 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15879 0.56106 1.15083 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22132687D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964570 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00005428 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.19495 -0.00067 0.00000 0.00000 -0.00000 16.19495 R2 15.12887 0.00027 0.00000 0.01868 0.01869 15.14755 R3 1.82594 -0.00235 0.00000 -0.00479 -0.00478 1.82115 R4 1.82116 0.00001 0.00000 -0.00001 -0.00001 1.82115 A1 1.82341 -0.00015 0.00000 0.00005 0.00005 1.82346 A2 2.14609 0.00037 0.00000 -0.01092 -0.01091 2.13519 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017490 0.001800 NO RMS Displacement 0.009637 0.001200 NO Predicted change in Energy=-6.104453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.085045 0.000000 -4.195368 2 8 0 -0.242067 0.000000 4.373193 3 1 0 0.530220 -0.000000 3.796724 4 1 0 -0.993290 -0.000000 3.769534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.570000 0.000000 3 H 8.015740 0.963713 0.000000 4 H 8.016519 0.963712 1.523752 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9497906 0.5874341 0.5866363 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7750866238 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7745074044 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003585 0.000000 -0.000675 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767015953 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007418 -0.000000000 0.000401295 2 8 0.000007235 -0.000000000 -0.000401905 3 1 -0.000000293 0.000000000 0.000000294 4 1 0.000000475 0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401905 RMS 0.000163980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311037 RMS 0.000133570 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6485D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12044 R2 -0.05635 0.07668 R3 0.25140 -0.11968 0.93026 R4 -0.03599 0.01935 0.02223 0.56125 A1 0.00705 -0.00600 0.04802 -0.00241 0.16144 A2 -0.17390 0.15115 -0.40198 0.02233 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38935 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01511 0.15879 0.56105 1.14846 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000735 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 16.19495 -0.00031 -0.00000 0.00000 0.00000 16.19495 R2 15.14755 -0.00009 0.00001 0.00000 0.00001 15.14757 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 1.82346 -0.00000 0.00000 -0.00000 -0.00000 1.82346 A2 2.13519 -0.00013 -0.00001 -0.00000 -0.00001 2.13518 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 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.985729D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.57 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0157 -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) 104.4765 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3371 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987869 RMS(Int)= 0.00474950 Iteration 2 RMS(Cart)= 0.00002439 RMS(Int)= 0.00474943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474943 Iteration 1 RMS(Cart)= 0.00222942 RMS(Int)= 0.00107270 Iteration 2 RMS(Cart)= 0.00050354 RMS(Int)= 0.00116275 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120549 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121611 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121855 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121911 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082959 -0.000000 -4.205457 2 8 0 -0.239270 0.000000 4.377119 3 1 0 0.528885 0.000000 3.790981 4 1 0 -0.996838 -0.000000 3.781439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.584000 0.000000 3 H 8.019811 0.966241 0.000000 4 H 8.039011 0.963713 1.525753 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8600450 0.5855164 0.5847218 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7457266611 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7451474970 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003768 -0.000000 -0.009383 Rot= 1.000000 -0.000000 -0.000015 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766999240 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008228 -0.000000000 0.000399730 2 8 0.002011071 -0.000000000 -0.001803024 3 1 -0.002046575 0.000000000 0.001471056 4 1 0.000043732 0.000000000 -0.000067763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046575 RMS 0.001072930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353851 RMS 0.000942280 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 0.12044 R2 -0.05635 0.07668 R3 0.25140 -0.11968 0.93026 R4 -0.03599 0.01935 0.02223 0.56125 A1 0.00705 -0.00600 0.04802 -0.00241 0.16144 A2 -0.17390 0.15115 -0.40198 0.02233 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38935 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01519 0.15879 0.56106 1.15023 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22116255D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964081 RMS(Int)= 0.00005655 Iteration 2 RMS(Cart)= 0.00005424 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.22141 -0.00067 0.00000 0.00000 -0.00000 16.22141 R2 15.15525 0.00027 0.00000 0.01867 0.01868 15.17393 R3 1.82593 -0.00235 0.00000 -0.00479 -0.00478 1.82115 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82115 A1 1.82346 -0.00015 0.00000 0.00005 0.00005 1.82351 A2 2.14623 0.00037 0.00000 -0.01091 -0.01090 2.13533 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017483 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-6.103646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084849 -0.000000 -4.205877 2 8 0 -0.242131 -0.000000 4.376682 3 1 0 0.530166 0.000000 3.800232 4 1 0 -0.993369 -0.000000 3.773044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.584000 0.000000 3 H 8.029696 0.963711 0.000000 4 H 8.030478 0.963710 1.523777 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9356703 0.5855058 0.5847132 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7575040101 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7569248479 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003581 -0.000000 -0.000675 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.767005357 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007398 0.000000000 0.000399599 2 8 0.000007191 0.000000000 -0.000400202 3 1 -0.000000271 -0.000000000 0.000000285 4 1 0.000000479 -0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400202 RMS 0.000163286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309725 RMS 0.000133006 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6450D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12040 R2 -0.05632 0.07666 R3 0.25126 -0.11960 0.92979 R4 -0.03599 0.01936 0.02222 0.56125 A1 0.00704 -0.00600 0.04798 -0.00241 0.16144 A2 -0.17385 0.15111 -0.40174 0.02234 -0.01721 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38927 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15879 0.56105 1.14787 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000742 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 16.22141 -0.00031 -0.00000 0.00000 0.00000 16.22141 R2 15.17393 -0.00009 0.00001 0.00000 0.00001 15.17394 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 1.82351 -0.00000 0.00000 -0.00000 -0.00000 1.82351 A2 2.13533 -0.00013 -0.00001 -0.00000 -0.00001 2.13532 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 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.925796D-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) 8.0297 -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) 104.4792 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3453 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987916 RMS(Int)= 0.00474946 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00474939 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474939 Iteration 1 RMS(Cart)= 0.00222949 RMS(Int)= 0.00107268 Iteration 2 RMS(Cart)= 0.00050355 RMS(Int)= 0.00116272 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120546 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121608 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121852 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121908 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082765 -0.000000 -4.215965 2 8 0 -0.239334 0.000000 4.380609 3 1 0 0.528833 -0.000000 3.794488 4 1 0 -0.996916 -0.000000 3.784951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.598000 0.000000 3 H 8.033767 0.966239 0.000000 4 H 8.052970 0.963711 1.525778 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8460333 0.5835976 0.5828081 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7282019960 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7276228884 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003767 0.000000 -0.009383 Rot= 1.000000 0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766988689 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008204 -0.000000000 0.000398042 2 8 0.002011076 -0.000000000 -0.001801210 3 1 -0.002046561 0.000000000 0.001470958 4 1 0.000043688 0.000000000 -0.000067790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046561 RMS 0.001072611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353571 RMS 0.000942089 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 0.12040 R2 -0.05632 0.07666 R3 0.25126 -0.11960 0.92979 R4 -0.03599 0.01936 0.02222 0.56125 A1 0.00704 -0.00600 0.04798 -0.00241 0.16144 A2 -0.17385 0.15111 -0.40174 0.02234 -0.01721 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38927 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15879 0.56106 1.14964 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22102597D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963613 RMS(Int)= 0.00005650 Iteration 2 RMS(Cart)= 0.00005419 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.24787 -0.00067 0.00000 0.00000 -0.00000 16.24786 R2 15.18162 0.00027 0.00000 0.01866 0.01867 15.20029 R3 1.82593 -0.00235 0.00000 -0.00479 -0.00478 1.82114 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82114 A1 1.82351 -0.00015 0.00000 0.00005 0.00005 1.82355 A2 2.14637 0.00037 0.00000 -0.01091 -0.01090 2.13548 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017475 0.001800 NO RMS Displacement 0.009628 0.001200 NO Predicted change in Energy=-6.102977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084651 -0.000000 -4.216384 2 8 0 -0.242194 0.000000 4.380172 3 1 0 0.530111 -0.000000 3.803735 4 1 0 -0.993448 -0.000000 3.776559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.598000 0.000000 3 H 8.043647 0.963708 0.000000 4 H 8.044443 0.963708 1.523802 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9216458 0.5835870 0.5827996 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7399795462 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7394004404 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003577 0.000000 -0.000675 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766994805 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007379 -0.000000000 0.000397913 2 8 0.000007127 -0.000000000 -0.000398500 3 1 -0.000000229 0.000000000 0.000000268 4 1 0.000000481 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398500 RMS 0.000162594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308420 RMS 0.000132446 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6417D-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 0.12037 R2 -0.05630 0.07665 R3 0.25112 -0.11952 0.92933 R4 -0.03599 0.01936 0.02220 0.56125 A1 0.00703 -0.00599 0.04795 -0.00241 0.16144 A2 -0.17380 0.15107 -0.40151 0.02234 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38920 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15879 0.56105 1.14729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000755 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 16.24786 -0.00031 -0.00000 0.00000 0.00000 16.24787 R2 15.20029 -0.00009 0.00001 0.00000 0.00001 15.20030 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 1.82355 -0.00000 0.00000 -0.00000 -0.00000 1.82355 A2 2.13548 -0.00013 -0.00001 -0.00000 -0.00001 2.13547 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 0.000013 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.865859D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.598 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0436 -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) 104.482 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3538 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00987962 RMS(Int)= 0.00474943 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00474936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474936 Iteration 1 RMS(Cart)= 0.00222957 RMS(Int)= 0.00107266 Iteration 2 RMS(Cart)= 0.00050356 RMS(Int)= 0.00116270 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120543 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121605 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121850 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121905 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082571 -0.000000 -4.226474 2 8 0 -0.239395 0.000000 4.384098 3 1 0 0.528778 0.000000 3.797990 4 1 0 -0.996995 -0.000000 3.788467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.612000 0.000000 3 H 8.047718 0.966236 0.000000 4 H 8.066935 0.963709 1.525803 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8321382 0.5816881 0.5809038 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7107350385 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7101559867 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003765 -0.000000 -0.009383 Rot= 1.000000 -0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766978183 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008180 -0.000000000 0.000396360 2 8 0.002011077 -0.000000000 -0.001799429 3 1 -0.002046542 0.000000000 0.001470884 4 1 0.000043644 0.000000000 -0.000067815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046542 RMS 0.001072298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353297 RMS 0.000941901 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 0.12037 R2 -0.05630 0.07665 R3 0.25112 -0.11952 0.92933 R4 -0.03599 0.01936 0.02220 0.56125 A1 0.00703 -0.00599 0.04795 -0.00241 0.16144 A2 -0.17380 0.15107 -0.40151 0.02234 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38920 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15879 0.56106 1.14906 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22091643D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963174 RMS(Int)= 0.00005645 Iteration 2 RMS(Cart)= 0.00005415 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.27432 -0.00066 0.00000 0.00000 -0.00000 16.27432 R2 15.20798 0.00027 0.00000 0.01865 0.01866 15.22664 R3 1.82592 -0.00235 0.00000 -0.00479 -0.00478 1.82114 R4 1.82115 0.00001 0.00000 -0.00001 -0.00001 1.82114 A1 1.82356 -0.00015 0.00000 0.00005 0.00005 1.82360 A2 2.14652 0.00037 0.00000 -0.01090 -0.01089 2.13563 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017468 0.001800 NO RMS Displacement 0.009623 0.001200 NO Predicted change in Energy=-6.102443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084453 -0.000000 -4.226892 2 8 0 -0.242254 0.000000 4.383662 3 1 0 0.530055 0.000000 3.807234 4 1 0 -0.993530 -0.000000 3.780079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.612000 0.000000 3 H 8.057593 0.963706 0.000000 4 H 8.058412 0.963705 1.523827 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.9077104 0.5816776 0.5808953 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7225129398 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7219338899 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003574 -0.000000 -0.000675 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766984299 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007359 -0.000000000 0.000396233 2 8 0.000007045 -0.000000000 -0.000396796 3 1 -0.000000168 0.000000000 0.000000244 4 1 0.000000482 0.000000000 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396796 RMS 0.000161903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307120 RMS 0.000131887 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6386D-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 0.12034 R2 -0.05628 0.07664 R3 0.25099 -0.11944 0.92889 R4 -0.03600 0.01936 0.02219 0.56125 A1 0.00702 -0.00599 0.04792 -0.00241 0.16144 A2 -0.17375 0.15104 -0.40130 0.02234 -0.01718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38912 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01513 0.15879 0.56105 1.14675 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000773 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 16.27432 -0.00031 -0.00000 0.00000 0.00000 16.27432 R2 15.22664 -0.00009 0.00001 0.00000 0.00001 15.22666 R3 1.82114 -0.00005 -0.00000 0.00000 -0.00000 1.82114 R4 1.82114 -0.00000 -0.00000 -0.00000 -0.00000 1.82114 A1 1.82360 -0.00000 0.00000 -0.00000 -0.00000 1.82360 A2 2.13563 -0.00013 -0.00001 -0.00000 -0.00001 2.13562 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 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-8.805799D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.612 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0576 -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) 104.4847 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3626 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988007 RMS(Int)= 0.00474941 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00474934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474934 Iteration 1 RMS(Cart)= 0.00222965 RMS(Int)= 0.00107264 Iteration 2 RMS(Cart)= 0.00050357 RMS(Int)= 0.00116268 Iteration 3 RMS(Cart)= 0.00011378 RMS(Int)= 0.00120541 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121603 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121848 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121903 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082376 -0.000000 -4.236982 2 8 0 -0.239454 0.000000 4.387588 3 1 0 0.528723 0.000000 3.801488 4 1 0 -0.997075 -0.000000 3.791987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.626000 0.000000 3 H 8.061665 0.966234 0.000000 4 H 8.080905 0.963707 1.525827 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8183534 0.5797880 0.5790088 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6933255332 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6927465365 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003763 -0.000000 -0.009383 Rot= 1.000000 -0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766967721 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008154 -0.000000000 0.000394680 2 8 0.002011076 0.000000000 -0.001797671 3 1 -0.002046518 -0.000000000 0.001470832 4 1 0.000043597 -0.000000000 -0.000067841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046518 RMS 0.001071991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353027 RMS 0.000941716 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 0.12034 R2 -0.05628 0.07664 R3 0.25099 -0.11944 0.92889 R4 -0.03600 0.01936 0.02219 0.56125 A1 0.00702 -0.00599 0.04792 -0.00241 0.16144 A2 -0.17375 0.15104 -0.40130 0.02234 -0.01718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38912 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01521 0.15879 0.56106 1.14851 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22083088D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962765 RMS(Int)= 0.00005640 Iteration 2 RMS(Cart)= 0.00005411 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.30078 -0.00066 0.00000 0.00000 -0.00000 16.30078 R2 15.23434 0.00027 0.00000 0.01865 0.01865 15.25299 R3 1.82592 -0.00235 0.00000 -0.00479 -0.00478 1.82114 R4 1.82114 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82360 -0.00015 0.00000 0.00005 0.00005 1.82365 A2 2.14667 0.00037 0.00000 -0.01089 -0.01088 2.13579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017462 0.001800 NO RMS Displacement 0.009619 0.001200 NO Predicted change in Energy=-6.102028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084254 -0.000000 -4.237400 2 8 0 -0.242313 0.000000 4.387151 3 1 0 0.529997 0.000000 3.810729 4 1 0 -0.993613 -0.000000 3.783602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.626000 0.000000 3 H 8.071535 0.963704 0.000000 4 H 8.072386 0.963703 1.523851 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8938568 0.5797776 0.5790003 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.7051039001 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.7045249053 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003570 0.000000 -0.000674 Rot= 1.000000 0.000000 0.000016 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766973836 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007339 -0.000000000 0.000394555 2 8 0.000006947 -0.000000000 -0.000395088 3 1 -0.000000091 0.000000000 0.000000213 4 1 0.000000483 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395088 RMS 0.000161212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305821 RMS 0.000131329 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6357D-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 0.12031 R2 -0.05626 0.07662 R3 0.25086 -0.11937 0.92848 R4 -0.03600 0.01936 0.02217 0.56125 A1 0.00701 -0.00598 0.04789 -0.00241 0.16143 A2 -0.17371 0.15101 -0.40110 0.02235 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38906 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01514 0.15879 0.56105 1.14623 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000796 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 16.30078 -0.00031 -0.00000 0.00000 0.00000 16.30078 R2 15.25299 -0.00009 0.00001 0.00001 0.00001 15.25301 R3 1.82114 -0.00005 -0.00000 0.00000 -0.00000 1.82113 R4 1.82113 -0.00000 -0.00000 -0.00000 -0.00000 1.82113 A1 1.82365 -0.00000 0.00000 -0.00000 -0.00000 1.82365 A2 2.13579 -0.00013 -0.00001 -0.00000 -0.00001 2.13578 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 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-8.745376D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.626 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0715 -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) 104.4874 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3718 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988052 RMS(Int)= 0.00474939 Iteration 2 RMS(Cart)= 0.00002441 RMS(Int)= 0.00474932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474932 Iteration 1 RMS(Cart)= 0.00222974 RMS(Int)= 0.00107263 Iteration 2 RMS(Cart)= 0.00050359 RMS(Int)= 0.00116267 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120540 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121602 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121847 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121902 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082180 -0.000000 -4.247490 2 8 0 -0.239511 -0.000000 4.391078 3 1 0 0.528665 0.000000 3.804982 4 1 0 -0.997157 -0.000000 3.795512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.640000 0.000000 3 H 8.075607 0.966232 0.000000 4 H 8.094878 0.963704 1.525852 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8046685 0.5778972 0.5771231 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6759731779 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6753942357 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003762 -0.000000 -0.009383 Rot= 1.000000 -0.000000 -0.000016 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766957303 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008128 0.000000000 0.000393000 2 8 0.002011073 0.000000000 -0.001795936 3 1 -0.002046494 -0.000000000 0.001470801 4 1 0.000043549 0.000000000 -0.000067865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046494 RMS 0.001071689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352763 RMS 0.000941535 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 0.12031 R2 -0.05626 0.07662 R3 0.25086 -0.11937 0.92848 R4 -0.03600 0.01936 0.02217 0.56125 A1 0.00701 -0.00598 0.04789 -0.00241 0.16143 A2 -0.17371 0.15101 -0.40110 0.02235 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38906 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01522 0.15879 0.56106 1.14800 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22077006D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962391 RMS(Int)= 0.00005636 Iteration 2 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.32723 -0.00066 0.00000 0.00000 -0.00000 16.32723 R2 15.26069 0.00027 0.00000 0.01864 0.01865 15.27933 R3 1.82591 -0.00235 0.00000 -0.00479 -0.00478 1.82113 R4 1.82114 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82365 -0.00015 0.00000 0.00005 0.00005 1.82370 A2 2.14683 0.00037 0.00000 -0.01089 -0.01088 2.13596 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017456 0.001800 NO RMS Displacement 0.009615 0.001200 NO Predicted change in Energy=-6.101737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.084054 -0.000000 -4.247908 2 8 0 -0.242369 -0.000000 4.390641 3 1 0 0.529938 0.000000 3.814219 4 1 0 -0.993697 -0.000000 3.787129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.640000 0.000000 3 H 8.085474 0.963702 0.000000 4 H 8.086364 0.963701 1.523875 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8800791 0.5778868 0.5771146 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6877521356 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6871731953 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003566 -0.000000 -0.000674 Rot= 1.000000 -0.000000 0.000016 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766963418 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007318 0.000000000 0.000392876 2 8 0.000006838 0.000000000 -0.000393375 3 1 -0.000000002 -0.000000000 0.000000178 4 1 0.000000483 -0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393375 RMS 0.000160519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304521 RMS 0.000130771 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6330D-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 0.12029 R2 -0.05624 0.07661 R3 0.25075 -0.11931 0.92809 R4 -0.03600 0.01936 0.02216 0.56125 A1 0.00700 -0.00598 0.04786 -0.00241 0.16143 A2 -0.17366 0.15098 -0.40091 0.02235 -0.01715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38899 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01514 0.15879 0.56105 1.14575 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.32723 -0.00030 -0.00000 0.00000 0.00000 16.32723 R2 15.27933 -0.00009 0.00001 0.00001 0.00002 15.27935 R3 1.82113 -0.00005 -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 2.13596 -0.00013 -0.00001 -0.00000 -0.00001 2.13595 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 0.000014 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-8.684217D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.64 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0855 -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) 122.3812 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988096 RMS(Int)= 0.00474938 Iteration 2 RMS(Cart)= 0.00002442 RMS(Int)= 0.00474931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474931 Iteration 1 RMS(Cart)= 0.00222983 RMS(Int)= 0.00107263 Iteration 2 RMS(Cart)= 0.00050361 RMS(Int)= 0.00116266 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120539 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121601 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121846 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121901 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081983 -0.000000 -4.257997 2 8 0 -0.239567 -0.000000 4.394568 3 1 0 0.528607 0.000000 3.808472 4 1 0 -0.997240 -0.000000 3.799040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.654000 0.000000 3 H 8.089545 0.966229 0.000000 4 H 8.108856 0.963702 1.525876 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7910752 0.5760157 0.5752465 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6586776953 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6580988069 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003760 -0.000000 -0.009384 Rot= 1.000000 -0.000000 -0.000016 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766946930 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008101 0.000000000 0.000391318 2 8 0.002011070 0.000000000 -0.001794220 3 1 -0.002046470 -0.000000000 0.001470791 4 1 0.000043502 -0.000000000 -0.000067888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046470 RMS 0.001071393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352507 RMS 0.000941357 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 0.12029 R2 -0.05624 0.07661 R3 0.25075 -0.11931 0.92809 R4 -0.03600 0.01936 0.02216 0.56125 A1 0.00700 -0.00598 0.04786 -0.00241 0.16143 A2 -0.17366 0.15098 -0.40091 0.02235 -0.01715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38899 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01522 0.15879 0.56106 1.14752 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22073308D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962056 RMS(Int)= 0.00005632 Iteration 2 RMS(Cart)= 0.00005404 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.35369 -0.00066 0.00000 0.00000 -0.00000 16.35369 R2 15.28703 0.00027 0.00000 0.01863 0.01864 15.30566 R3 1.82591 -0.00235 0.00000 -0.00479 -0.00478 1.82113 R4 1.82113 0.00001 0.00000 -0.00001 -0.00001 1.82113 A1 1.82370 -0.00015 0.00000 0.00005 0.00005 1.82374 A2 2.14700 0.00037 0.00000 -0.01088 -0.01087 2.13612 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017451 0.001800 NO RMS Displacement 0.009612 0.001200 NO Predicted change in Energy=-6.101564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083853 -0.000000 -4.258416 2 8 0 -0.242425 0.000000 4.394131 3 1 0 0.529878 0.000000 3.817707 4 1 0 -0.993782 -0.000000 3.790660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.654000 0.000000 3 H 8.099408 0.963699 0.000000 4 H 8.100345 0.963699 1.523900 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8663715 0.5760053 0.5752381 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6704573626 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6698784760 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003563 0.000000 -0.000673 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766953045 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007297 -0.000000000 0.000391195 2 8 0.000006717 0.000000000 -0.000391655 3 1 0.000000098 -0.000000000 0.000000139 4 1 0.000000482 -0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391655 RMS 0.000159824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303219 RMS 0.000130211 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6305D-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 0.12026 R2 -0.05622 0.07660 R3 0.25064 -0.11925 0.92774 R4 -0.03600 0.01937 0.02214 0.56125 A1 0.00700 -0.00597 0.04783 -0.00241 0.16143 A2 -0.17363 0.15095 -0.40074 0.02235 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38894 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15878 0.56105 1.14531 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000851 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 16.35369 -0.00030 -0.00000 0.00000 0.00000 16.35369 R2 15.30566 -0.00009 0.00001 0.00001 0.00002 15.30568 R3 1.82113 -0.00005 -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 2.13612 -0.00013 -0.00001 -0.00000 -0.00001 2.13611 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 0.000015 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-8.621748D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.654 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.0994 -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) 104.4928 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.3909 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988139 RMS(Int)= 0.00474937 Iteration 2 RMS(Cart)= 0.00002442 RMS(Int)= 0.00474931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474931 Iteration 1 RMS(Cart)= 0.00222992 RMS(Int)= 0.00107262 Iteration 2 RMS(Cart)= 0.00050363 RMS(Int)= 0.00116266 Iteration 3 RMS(Cart)= 0.00011379 RMS(Int)= 0.00120539 Iteration 4 RMS(Cart)= 0.00002571 RMS(Int)= 0.00121601 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121845 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121901 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081785 -0.000000 -4.268505 2 8 0 -0.239621 0.000000 4.398057 3 1 0 0.528548 0.000000 3.811958 4 1 0 -0.997324 -0.000000 3.802572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.668000 0.000000 3 H 8.103481 0.966227 0.000000 4 H 8.122838 0.963700 1.525900 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7775665 0.5741433 0.5733791 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6414388223 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6408599870 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003758 0.000000 -0.009384 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766936601 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008073 -0.000000000 0.000389630 2 8 0.002011067 0.000000000 -0.001792518 3 1 -0.002046447 -0.000000000 0.001470799 4 1 0.000043453 0.000000000 -0.000067911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046447 RMS 0.001071101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352256 RMS 0.000941183 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 0.12026 R2 -0.05622 0.07660 R3 0.25064 -0.11925 0.92774 R4 -0.03600 0.01937 0.02214 0.56125 A1 0.00700 -0.00597 0.04783 -0.00241 0.16143 A2 -0.17363 0.15095 -0.40074 0.02235 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38894 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15879 0.56106 1.14708 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22071851D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961762 RMS(Int)= 0.00005629 Iteration 2 RMS(Cart)= 0.00005401 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.38015 -0.00066 0.00000 0.00000 -0.00000 16.38015 R2 15.31336 0.00027 0.00000 0.01862 0.01863 15.33199 R3 1.82590 -0.00235 0.00000 -0.00479 -0.00478 1.82112 R4 1.82113 0.00001 0.00000 -0.00001 -0.00001 1.82112 A1 1.82374 -0.00015 0.00000 0.00005 0.00005 1.82379 A2 2.14717 0.00037 0.00000 -0.01088 -0.01087 2.13630 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017447 0.001800 NO RMS Displacement 0.009609 0.001200 NO Predicted change in Energy=-6.101504D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083651 -0.000000 -4.268923 2 8 0 -0.242479 -0.000000 4.397621 3 1 0 0.529816 0.000000 3.821191 4 1 0 -0.993868 -0.000000 3.794194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.668000 0.000000 3 H 8.113340 0.963697 0.000000 4 H 8.114330 0.963696 1.523924 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8527291 0.5741330 0.5733707 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6532193067 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6526404731 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003560 -0.000000 -0.000673 Rot= 1.000000 -0.000000 0.000017 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766942716 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007274 0.000000000 0.000389507 2 8 0.000006586 0.000000000 -0.000389926 3 1 0.000000208 -0.000000000 0.000000096 4 1 0.000000480 -0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389926 RMS 0.000159127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301912 RMS 0.000129650 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6283D-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 0.12024 R2 -0.05621 0.07659 R3 0.25055 -0.11920 0.92742 R4 -0.03600 0.01937 0.02213 0.56125 A1 0.00699 -0.00597 0.04780 -0.00241 0.16143 A2 -0.17359 0.15093 -0.40059 0.02235 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38889 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01516 0.15878 0.56105 1.14492 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00000885 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 16.38015 -0.00030 -0.00000 0.00000 0.00000 16.38015 R2 15.33199 -0.00009 0.00001 0.00001 0.00002 15.33201 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 1.82379 -0.00000 0.00000 -0.00000 -0.00000 1.82379 A2 2.13630 -0.00013 -0.00001 -0.00000 -0.00001 2.13629 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 0.000015 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.556912D-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) 8.1133 -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) 104.4955 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4008 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988181 RMS(Int)= 0.00474937 Iteration 2 RMS(Cart)= 0.00002443 RMS(Int)= 0.00474931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474931 Iteration 1 RMS(Cart)= 0.00223002 RMS(Int)= 0.00107262 Iteration 2 RMS(Cart)= 0.00050365 RMS(Int)= 0.00116266 Iteration 3 RMS(Cart)= 0.00011380 RMS(Int)= 0.00120539 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121601 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121845 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121901 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081586 0.000000 -4.279013 2 8 0 -0.239674 0.000000 4.401547 3 1 0 0.528487 -0.000000 3.815442 4 1 0 -0.997409 -0.000000 3.806106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.682000 0.000000 3 H 8.117413 0.966225 0.000000 4 H 8.136823 0.963698 1.525925 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7641374 0.5722800 0.5715207 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6242563187 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6236775359 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003757 0.000000 -0.009384 Rot= 1.000000 0.000000 -0.000017 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766926317 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008044 -0.000000000 0.000387935 2 8 0.002011061 -0.000000000 -0.001790821 3 1 -0.002046420 0.000000000 0.001470822 4 1 0.000043404 0.000000000 -0.000067935 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046420 RMS 0.001070810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352007 RMS 0.000941009 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 0.12024 R2 -0.05621 0.07659 R3 0.25055 -0.11920 0.92742 R4 -0.03600 0.01937 0.02213 0.56125 A1 0.00699 -0.00597 0.04780 -0.00241 0.16143 A2 -0.17359 0.15093 -0.40059 0.02235 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38889 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01524 0.15879 0.56106 1.14669 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22072384D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961513 RMS(Int)= 0.00005627 Iteration 2 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.40660 -0.00066 0.00000 0.00000 -0.00000 16.40660 R2 15.33969 0.00027 0.00000 0.01862 0.01863 15.35831 R3 1.82590 -0.00235 0.00000 -0.00479 -0.00478 1.82112 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82112 A1 1.82379 -0.00015 0.00000 0.00005 0.00005 1.82384 A2 2.14734 0.00037 0.00000 -0.01088 -0.01087 2.13647 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017443 0.001800 NO RMS Displacement 0.009607 0.001200 NO Predicted change in Energy=-6.101543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083449 -0.000000 -4.279431 2 8 0 -0.242532 0.000000 4.401111 3 1 0 0.529754 -0.000000 3.824672 4 1 0 -0.993955 -0.000000 3.797730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.682000 0.000000 3 H 8.127269 0.963695 0.000000 4 H 8.128318 0.963694 1.523948 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8391486 0.5722697 0.5715124 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6360377098 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6354589287 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003557 -0.000000 -0.000673 Rot= 1.000000 -0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766932431 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007250 -0.000000000 0.000387811 2 8 0.000006443 -0.000000000 -0.000388184 3 1 0.000000331 0.000000000 0.000000050 4 1 0.000000476 0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388184 RMS 0.000158424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300599 RMS 0.000129086 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6264D-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 0.12022 R2 -0.05620 0.07659 R3 0.25046 -0.11915 0.92714 R4 -0.03601 0.01937 0.02211 0.56125 A1 0.00698 -0.00596 0.04778 -0.00242 0.16143 A2 -0.17357 0.15091 -0.40046 0.02236 -0.01712 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38884 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01516 0.15878 0.56105 1.14458 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000926 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 16.40660 -0.00030 -0.00000 0.00000 0.00000 16.40660 R2 15.35831 -0.00009 0.00001 0.00001 0.00002 15.35833 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 1.82384 -0.00000 0.00000 -0.00000 -0.00000 1.82384 A2 2.13647 -0.00013 -0.00001 -0.00001 -0.00001 2.13646 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 0.000016 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.487842D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.682 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1273 -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) 104.4982 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4108 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988224 RMS(Int)= 0.00474938 Iteration 2 RMS(Cart)= 0.00002443 RMS(Int)= 0.00474931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474931 Iteration 1 RMS(Cart)= 0.00223012 RMS(Int)= 0.00107263 Iteration 2 RMS(Cart)= 0.00050367 RMS(Int)= 0.00116266 Iteration 3 RMS(Cart)= 0.00011380 RMS(Int)= 0.00120539 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121601 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121846 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121901 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081387 -0.000000 -4.289521 2 8 0 -0.239725 0.000000 4.405037 3 1 0 0.528426 0.000000 3.818923 4 1 0 -0.997495 -0.000000 3.809643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.696000 0.000000 3 H 8.131342 0.966223 0.000000 4 H 8.150810 0.963695 1.525949 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7507819 0.5704257 0.5696713 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6071299383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6065512073 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003755 -0.000000 -0.009385 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766916077 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000008014 -0.000000000 0.000386229 2 8 0.002011047 -0.000000000 -0.001789124 3 1 -0.002046386 0.000000000 0.001470854 4 1 0.000043354 0.000000000 -0.000067959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046386 RMS 0.001070519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351753 RMS 0.000940834 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 0.12022 R2 -0.05620 0.07659 R3 0.25046 -0.11915 0.92714 R4 -0.03601 0.01937 0.02211 0.56125 A1 0.00698 -0.00596 0.04778 -0.00242 0.16143 A2 -0.17357 0.15091 -0.40046 0.02236 -0.01712 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38884 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01524 0.15879 0.56106 1.14635 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22074791D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961316 RMS(Int)= 0.00005625 Iteration 2 RMS(Cart)= 0.00005398 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.43306 -0.00066 0.00000 0.00000 -0.00000 16.43306 R2 15.36601 0.00027 0.00000 0.01861 0.01862 15.38463 R3 1.82590 -0.00235 0.00000 -0.00479 -0.00478 1.82111 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82384 -0.00015 0.00000 0.00005 0.00005 1.82388 A2 2.14751 0.00037 0.00000 -0.01087 -0.01086 2.13665 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017440 0.001800 NO RMS Displacement 0.009605 0.001200 NO Predicted change in Energy=-6.101675D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083247 -0.000000 -4.289939 2 8 0 -0.242584 0.000000 4.404601 3 1 0 0.529691 0.000000 3.828152 4 1 0 -0.994043 -0.000000 3.801268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.696000 0.000000 3 H 8.141197 0.963692 0.000000 4 H 8.142307 0.963692 1.523972 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8256282 0.5704156 0.5696631 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6189123335 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6183336042 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003554 0.000000 -0.000672 Rot= 1.000000 0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766922192 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007225 -0.000000000 0.000386102 2 8 0.000006280 -0.000000000 -0.000386424 3 1 0.000000473 0.000000000 -0.000000003 4 1 0.000000472 0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386424 RMS 0.000157716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299277 RMS 0.000128519 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6249D-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 0.12020 R2 -0.05619 0.07658 R3 0.25039 -0.11912 0.92691 R4 -0.03601 0.01937 0.02210 0.56125 A1 0.00698 -0.00596 0.04776 -0.00242 0.16142 A2 -0.17354 0.15089 -0.40036 0.02236 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38881 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14430 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000974 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 16.43306 -0.00030 -0.00000 0.00000 0.00000 16.43306 R2 15.38463 -0.00009 0.00001 0.00001 0.00002 15.38465 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 1.82388 -0.00000 0.00000 -0.00000 -0.00000 1.82388 A2 2.13665 -0.00013 -0.00001 -0.00001 -0.00001 2.13664 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 0.000017 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.413244D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.696 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1412 -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) 104.5009 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.421 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988265 RMS(Int)= 0.00474939 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00474932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474932 Iteration 1 RMS(Cart)= 0.00223022 RMS(Int)= 0.00107263 Iteration 2 RMS(Cart)= 0.00050370 RMS(Int)= 0.00116267 Iteration 3 RMS(Cart)= 0.00011381 RMS(Int)= 0.00120540 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121602 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121846 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121902 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081188 -0.000000 -4.300029 2 8 0 -0.239776 0.000000 4.408527 3 1 0 0.528363 0.000000 3.822402 4 1 0 -0.997581 -0.000000 3.813182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.710000 0.000000 3 H 8.145270 0.966220 0.000000 4 H 8.164800 0.963693 1.525973 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7374957 0.5685805 0.5678310 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5900594534 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5894807736 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003753 -0.000000 -0.009385 Rot= 1.000000 -0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766905883 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007982 -0.000000000 0.000384511 2 8 0.002011019 -0.000000000 -0.001787419 3 1 -0.002046340 0.000000000 0.001470892 4 1 0.000043302 0.000000000 -0.000067984 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046340 RMS 0.001070222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351487 RMS 0.000940655 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 0.12020 R2 -0.05619 0.07658 R3 0.25039 -0.11912 0.92691 R4 -0.03601 0.01937 0.02210 0.56125 A1 0.00698 -0.00596 0.04776 -0.00242 0.16142 A2 -0.17354 0.15089 -0.40036 0.02236 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38881 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56106 1.14607 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22078825D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961176 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00005397 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.45951 -0.00066 0.00000 0.00000 -0.00000 16.45951 R2 15.39233 0.00027 0.00000 0.01861 0.01862 15.41095 R3 1.82589 -0.00235 0.00000 -0.00479 -0.00478 1.82111 R4 1.82112 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82388 -0.00015 0.00000 0.00005 0.00005 1.82393 A2 2.14769 0.00037 0.00000 -0.01087 -0.01086 2.13683 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017438 0.001800 NO RMS Displacement 0.009603 0.001200 NO Predicted change in Energy=-6.101888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.083044 -0.000000 -4.300446 2 8 0 -0.242635 0.000000 4.408091 3 1 0 0.529628 0.000000 3.831630 4 1 0 -0.994131 -0.000000 3.804807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.710000 0.000000 3 H 8.155123 0.963690 0.000000 4 H 8.156299 0.963690 1.523995 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.8121645 0.5685704 0.5678227 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.6018429327 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.6012642546 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003552 -0.000000 -0.000672 Rot= 1.000000 -0.000000 0.000017 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766911998 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007198 0.000000000 0.000384382 2 8 0.000006094 -0.000000000 -0.000384636 3 1 0.000000637 0.000000000 -0.000000071 4 1 0.000000467 0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384636 RMS 0.000156999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297942 RMS 0.000127946 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6237D-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 0.12019 R2 -0.05618 0.07658 R3 0.25034 -0.11909 0.92673 R4 -0.03601 0.01938 0.02209 0.56125 A1 0.00697 -0.00596 0.04774 -0.00242 0.16142 A2 -0.17352 0.15088 -0.40028 0.02236 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38878 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14409 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001019 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 16.45951 -0.00030 -0.00000 0.00000 0.00000 16.45951 R2 15.41095 -0.00009 0.00001 0.00001 0.00002 15.41097 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 1.82393 -0.00000 0.00000 -0.00000 -0.00000 1.82393 A2 2.13683 -0.00013 -0.00001 -0.00001 -0.00001 2.13682 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 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.337831D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.71 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.1551 -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) 104.5035 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4312 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988306 RMS(Int)= 0.00474939 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00474933 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474933 Iteration 1 RMS(Cart)= 0.00223033 RMS(Int)= 0.00107264 Iteration 2 RMS(Cart)= 0.00050372 RMS(Int)= 0.00116268 Iteration 3 RMS(Cart)= 0.00011382 RMS(Int)= 0.00120541 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121603 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121847 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121903 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080988 -0.000000 -4.310536 2 8 0 -0.239827 0.000000 4.412017 3 1 0 0.528301 0.000000 3.825879 4 1 0 -0.997668 -0.000000 3.816722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.724000 0.000000 3 H 8.159197 0.966218 0.000000 4 H 8.178792 0.963691 1.525996 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7242689 0.5667442 0.5659995 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5730445485 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5724659193 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003752 0.000000 -0.009385 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766895735 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007950 -0.000000000 0.000382777 2 8 0.002010988 -0.000000000 -0.001785709 3 1 -0.002046289 0.000000000 0.001470939 4 1 0.000043250 0.000000000 -0.000068007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046289 RMS 0.001069925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351218 RMS 0.000940474 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 0.12019 R2 -0.05618 0.07658 R3 0.25034 -0.11909 0.92673 R4 -0.03601 0.01938 0.02209 0.56125 A1 0.00697 -0.00596 0.04774 -0.00242 0.16142 A2 -0.17352 0.15088 -0.40028 0.02236 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38878 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56106 1.14586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22084078D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961090 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.48597 -0.00065 0.00000 0.00000 -0.00000 16.48597 R2 15.41865 0.00027 0.00000 0.01861 0.01862 15.43726 R3 1.82589 -0.00235 0.00000 -0.00479 -0.00478 1.82111 R4 1.82111 0.00001 0.00000 -0.00001 -0.00001 1.82111 A1 1.82393 -0.00015 0.00000 0.00005 0.00005 1.82398 A2 2.14787 0.00037 0.00000 -0.01087 -0.01086 2.13701 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017438 0.001800 NO RMS Displacement 0.009602 0.001200 NO Predicted change in Energy=-6.102161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082841 -0.000000 -4.310954 2 8 0 -0.242686 0.000000 4.411582 3 1 0 0.529565 0.000000 3.835107 4 1 0 -0.994219 -0.000000 3.808347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.724000 0.000000 3 H 8.169048 0.963688 0.000000 4 H 8.170292 0.963688 1.524019 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7987445 0.5667341 0.5659913 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5848291279 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5842505004 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003550 -0.000000 -0.000672 Rot= 1.000000 -0.000000 0.000017 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766901850 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007171 -0.000000000 0.000382650 2 8 0.000005904 -0.000000000 -0.000382831 3 1 0.000000803 0.000000000 -0.000000145 4 1 0.000000464 0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382831 RMS 0.000156276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296597 RMS 0.000127368 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6228D-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 0.12018 R2 -0.05617 0.07658 R3 0.25030 -0.11908 0.92661 R4 -0.03601 0.01938 0.02208 0.56125 A1 0.00697 -0.00596 0.04773 -0.00242 0.16142 A2 -0.17351 0.15087 -0.40022 0.02236 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38876 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14394 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001054 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 16.48597 -0.00030 -0.00000 0.00000 0.00000 16.48597 R2 15.43726 -0.00009 0.00001 0.00001 0.00002 15.43728 R3 1.82111 -0.00005 -0.00000 0.00000 -0.00000 1.82110 R4 1.82111 -0.00000 -0.00000 -0.00000 -0.00000 1.82110 A1 1.82398 -0.00000 0.00000 -0.00000 -0.00000 1.82398 A2 2.13701 -0.00012 -0.00001 -0.00001 -0.00001 2.13700 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 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-8.265843D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.724 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.169 -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) 104.5062 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4415 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988347 RMS(Int)= 0.00474941 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00474934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474934 Iteration 1 RMS(Cart)= 0.00223043 RMS(Int)= 0.00107265 Iteration 2 RMS(Cart)= 0.00050375 RMS(Int)= 0.00116269 Iteration 3 RMS(Cart)= 0.00011382 RMS(Int)= 0.00120542 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121604 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121848 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121904 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080788 -0.000000 -4.321044 2 8 0 -0.239876 0.000000 4.415507 3 1 0 0.528238 0.000000 3.829356 4 1 0 -0.997755 -0.000000 3.820263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.738000 0.000000 3 H 8.173122 0.966216 0.000000 4 H 8.192784 0.963689 1.526020 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.7110884 0.5649168 0.5641768 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5560848617 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5555062824 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003750 -0.000000 -0.009386 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766885632 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007916 0.000000000 0.000381028 2 8 0.002010972 0.000000000 -0.001784004 3 1 -0.002046251 -0.000000000 0.001471002 4 1 0.000043195 0.000000000 -0.000068027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046251 RMS 0.001069634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350966 RMS 0.000940300 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 0.12018 R2 -0.05617 0.07658 R3 0.25030 -0.11908 0.92661 R4 -0.03601 0.01938 0.02208 0.56125 A1 0.00697 -0.00596 0.04773 -0.00242 0.16142 A2 -0.17351 0.15087 -0.40022 0.02236 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38876 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56106 1.14571 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22088466D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961033 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.51243 -0.00065 0.00000 0.00000 -0.00000 16.51243 R2 15.44496 0.00027 0.00000 0.01861 0.01861 15.46358 R3 1.82588 -0.00235 0.00000 -0.00479 -0.00478 1.82110 R4 1.82111 0.00001 0.00000 -0.00001 -0.00001 1.82110 A1 1.82398 -0.00015 0.00000 0.00005 0.00005 1.82402 A2 2.14805 0.00038 0.00000 -0.01087 -0.01086 2.13719 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017437 0.001800 NO RMS Displacement 0.009602 0.001200 NO Predicted change in Energy=-6.102391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082638 -0.000000 -4.321461 2 8 0 -0.242737 0.000000 4.415072 3 1 0 0.529501 0.000000 3.838583 4 1 0 -0.994308 -0.000000 3.811889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.738000 0.000000 3 H 8.182972 0.963686 0.000000 4 H 8.184285 0.963685 1.524043 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7853405 0.5649068 0.5641687 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5678704225 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5672918448 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003548 0.000000 -0.000671 Rot= 1.000000 0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766891748 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007142 -0.000000000 0.000380906 2 8 0.000005752 -0.000000000 -0.000381033 3 1 0.000000927 0.000000000 -0.000000196 4 1 0.000000463 0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381033 RMS 0.000155553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295246 RMS 0.000126788 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6221D-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 0.12018 R2 -0.05617 0.07658 R3 0.25028 -0.11907 0.92652 R4 -0.03601 0.01938 0.02206 0.56125 A1 0.00697 -0.00595 0.04771 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40019 0.02237 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14385 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001096 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 16.51243 -0.00030 -0.00000 0.00000 0.00000 16.51243 R2 15.46358 -0.00009 0.00001 0.00001 0.00002 15.46360 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 1.82402 -0.00000 0.00000 -0.00000 -0.00000 1.82402 A2 2.13719 -0.00012 -0.00001 -0.00001 -0.00001 2.13718 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 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-8.190056D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.738 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.183 -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) 104.5088 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4519 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988388 RMS(Int)= 0.00474942 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00474935 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474935 Iteration 1 RMS(Cart)= 0.00223054 RMS(Int)= 0.00107265 Iteration 2 RMS(Cart)= 0.00050378 RMS(Int)= 0.00116270 Iteration 3 RMS(Cart)= 0.00011383 RMS(Int)= 0.00120543 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121605 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121849 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121905 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080588 -0.000000 -4.331552 2 8 0 -0.239926 0.000000 4.418997 3 1 0 0.528175 0.000000 3.832831 4 1 0 -0.997843 -0.000000 3.823805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.752000 0.000000 3 H 8.187047 0.966214 0.000000 4 H 8.206778 0.963687 1.526044 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6979464 0.5630982 0.5623630 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5391801137 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5386015838 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003748 0.000000 -0.009386 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766875576 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007881 -0.000000000 0.000379260 2 8 0.002010971 -0.000000000 -0.001782304 3 1 -0.002046229 0.000000000 0.001471077 4 1 0.000043139 0.000000000 -0.000068033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046229 RMS 0.001069350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350731 RMS 0.000940131 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 0.12018 R2 -0.05617 0.07658 R3 0.25028 -0.11907 0.92652 R4 -0.03601 0.01938 0.02206 0.56125 A1 0.00697 -0.00595 0.04771 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40019 0.02237 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56106 1.14561 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22089054D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960977 RMS(Int)= 0.00005622 Iteration 2 RMS(Cart)= 0.00005396 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.53888 -0.00065 0.00000 0.00000 -0.00000 16.53888 R2 15.47128 0.00027 0.00000 0.01860 0.01861 15.48989 R3 1.82588 -0.00235 0.00000 -0.00479 -0.00478 1.82110 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82110 A1 1.82402 -0.00015 0.00000 0.00005 0.00005 1.82407 A2 2.14823 0.00038 0.00000 -0.01087 -0.01086 2.13737 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017437 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-6.102431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082435 -0.000000 -4.331969 2 8 0 -0.242787 0.000000 4.418562 3 1 0 0.529437 0.000000 3.842059 4 1 0 -0.994397 -0.000000 3.815430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.752000 0.000000 3 H 8.196896 0.963683 0.000000 4 H 8.198280 0.963683 1.524066 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7719211 0.5630882 0.5623548 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5509664778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5503879495 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003546 -0.000000 -0.000671 Rot= 1.000000 -0.000000 0.000018 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766881692 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007112 -0.000000000 0.000379146 2 8 0.000005653 0.000000000 -0.000379241 3 1 0.000000992 -0.000000000 -0.000000219 4 1 0.000000466 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379241 RMS 0.000154828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293889 RMS 0.000126206 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6215D-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 0.12017 R2 -0.05617 0.07658 R3 0.25026 -0.11906 0.92647 R4 -0.03602 0.01938 0.02205 0.56125 A1 0.00696 -0.00595 0.04770 -0.00242 0.16142 A2 -0.17350 0.15086 -0.40017 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14379 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00001154 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 16.53888 -0.00029 -0.00000 0.00000 0.00000 16.53888 R2 15.48989 -0.00008 0.00001 0.00001 0.00002 15.48991 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 1.82407 -0.00000 0.00000 -0.00000 -0.00000 1.82407 A2 2.13737 -0.00012 -0.00001 -0.00001 -0.00001 2.13736 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=-8.106723D-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) 8.1969 -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) 104.5114 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4622 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988429 RMS(Int)= 0.00474943 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00474936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474936 Iteration 1 RMS(Cart)= 0.00223064 RMS(Int)= 0.00107266 Iteration 2 RMS(Cart)= 0.00050380 RMS(Int)= 0.00116271 Iteration 3 RMS(Cart)= 0.00011384 RMS(Int)= 0.00120544 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121606 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121851 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121906 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080388 -0.000000 -4.342060 2 8 0 -0.239975 0.000000 4.422488 3 1 0 0.528111 0.000000 3.836306 4 1 0 -0.997930 -0.000000 3.827348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.766000 0.000000 3 H 8.200972 0.966212 0.000000 4 H 8.220772 0.963684 1.526068 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6848362 0.5612884 0.5605578 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5223300886 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5217516074 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003746 0.000000 -0.009386 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766865567 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007844 -0.000000000 0.000377477 2 8 0.002010986 -0.000000000 -0.001780594 3 1 -0.002046221 0.000000000 0.001471160 4 1 0.000043079 0.000000000 -0.000068043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046221 RMS 0.001069071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350510 RMS 0.000939967 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 0.12017 R2 -0.05617 0.07658 R3 0.25026 -0.11906 0.92647 R4 -0.03602 0.01938 0.02205 0.56125 A1 0.00696 -0.00595 0.04770 -0.00242 0.16142 A2 -0.17350 0.15086 -0.40017 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56106 1.14556 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22092633D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00960978 RMS(Int)= 0.00005623 Iteration 2 RMS(Cart)= 0.00005397 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.56534 -0.00065 0.00000 0.00000 -0.00000 16.56534 R2 15.49759 0.00027 0.00000 0.01860 0.01861 15.51620 R3 1.82588 -0.00235 0.00000 -0.00479 -0.00478 1.82109 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82109 A1 1.82407 -0.00015 0.00000 0.00005 0.00005 1.82411 A2 2.14841 0.00038 0.00000 -0.01087 -0.01086 2.13755 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017437 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-6.102620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082231 -0.000000 -4.342476 2 8 0 -0.242837 0.000000 4.422052 3 1 0 0.529373 0.000000 3.845534 4 1 0 -0.994486 -0.000000 3.818972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.766000 0.000000 3 H 8.210820 0.963681 0.000000 4 H 8.212274 0.963681 1.524090 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7585890 0.5612784 0.5605497 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5341174940 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5335390144 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003544 -0.000000 -0.000671 Rot= 1.000000 -0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766871683 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007080 -0.000000000 0.000377366 2 8 0.000005531 -0.000000000 -0.000377431 3 1 0.000001093 0.000000000 -0.000000256 4 1 0.000000457 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377431 RMS 0.000154094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292507 RMS 0.000125613 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6212D-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 0.12017 R2 -0.05617 0.07658 R3 0.25025 -0.11906 0.92644 R4 -0.03602 0.01938 0.02204 0.56125 A1 0.00696 -0.00595 0.04769 -0.00242 0.16142 A2 -0.17350 0.15086 -0.40017 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14377 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001168 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 16.56534 -0.00029 -0.00000 0.00000 0.00000 16.56534 R2 15.51620 -0.00008 0.00001 0.00001 0.00002 15.51622 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 1.82411 -0.00000 0.00000 -0.00000 -0.00000 1.82411 A2 2.13755 -0.00012 -0.00001 -0.00001 -0.00001 2.13754 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 0.000012 0.001200 YES Predicted change in Energy=-8.046532D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.766 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2108 -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) 104.5141 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4726 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988469 RMS(Int)= 0.00474945 Iteration 2 RMS(Cart)= 0.00002446 RMS(Int)= 0.00474938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474938 Iteration 1 RMS(Cart)= 0.00223075 RMS(Int)= 0.00107267 Iteration 2 RMS(Cart)= 0.00050383 RMS(Int)= 0.00116272 Iteration 3 RMS(Cart)= 0.00011384 RMS(Int)= 0.00120545 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121607 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121852 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121907 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080187 -0.000000 -4.352567 2 8 0 -0.240024 0.000000 4.425978 3 1 0 0.528048 0.000000 3.839781 4 1 0 -0.998018 -0.000000 3.830890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.780000 0.000000 3 H 8.214896 0.966210 0.000000 4 H 8.234767 0.963682 1.526091 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6717209 0.5594872 0.5587614 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5055343971 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5049559639 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003745 -0.000000 -0.009386 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766855605 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007807 -0.000000000 0.000375685 2 8 0.002011028 -0.000000000 -0.001778870 3 1 -0.002046253 0.000000000 0.001471261 4 1 0.000043032 0.000000000 -0.000068076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046253 RMS 0.001068802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350321 RMS 0.000939817 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 0.12017 R2 -0.05617 0.07658 R3 0.25025 -0.11906 0.92644 R4 -0.03602 0.01938 0.02204 0.56125 A1 0.00696 -0.00595 0.04769 -0.00242 0.16142 A2 -0.17350 0.15086 -0.40017 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14553 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22104443D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961053 RMS(Int)= 0.00005624 Iteration 2 RMS(Cart)= 0.00005399 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.59180 -0.00065 0.00000 0.00000 -0.00000 16.59180 R2 15.52390 0.00027 0.00000 0.01860 0.01861 15.54252 R3 1.82587 -0.00235 0.00000 -0.00479 -0.00478 1.82109 R4 1.82110 0.00001 0.00000 -0.00001 -0.00001 1.82109 A1 1.82412 -0.00015 0.00000 0.00005 0.00005 1.82416 A2 2.14859 0.00038 0.00000 -0.01087 -0.01086 2.13773 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017439 0.001800 NO RMS Displacement 0.009602 0.001200 NO Predicted change in Energy=-6.103220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.082028 -0.000000 -4.352984 2 8 0 -0.242888 0.000000 4.425542 3 1 0 0.529308 0.000000 3.849010 4 1 0 -0.994575 -0.000000 3.822514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.780000 0.000000 3 H 8.224745 0.963679 0.000000 4 H 8.226269 0.963679 1.524113 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7453343 0.5594774 0.5587533 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5173231807 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5167447491 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003542 -0.000000 -0.000670 Rot= 1.000000 -0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766861721 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007047 -0.000000000 0.000375565 2 8 0.000005380 -0.000000000 -0.000375602 3 1 0.000001228 0.000000000 -0.000000307 4 1 0.000000439 0.000000000 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375602 RMS 0.000153353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291098 RMS 0.000125008 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6213D-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 0.12017 R2 -0.05617 0.07658 R3 0.25025 -0.11907 0.92644 R4 -0.03602 0.01938 0.02203 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40018 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001134 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 16.59180 -0.00029 -0.00000 0.00000 0.00000 16.59180 R2 15.54252 -0.00008 0.00001 0.00001 0.00002 15.54254 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 1.82416 0.00000 0.00000 -0.00000 -0.00000 1.82416 A2 2.13773 -0.00012 -0.00001 -0.00001 -0.00001 2.13772 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=-8.011308D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.78 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2247 -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) 104.5167 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4829 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988509 RMS(Int)= 0.00474946 Iteration 2 RMS(Cart)= 0.00002447 RMS(Int)= 0.00474939 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474939 Iteration 1 RMS(Cart)= 0.00223085 RMS(Int)= 0.00107268 Iteration 2 RMS(Cart)= 0.00050386 RMS(Int)= 0.00116273 Iteration 3 RMS(Cart)= 0.00011385 RMS(Int)= 0.00120546 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121608 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121853 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121909 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079987 -0.000000 -4.363075 2 8 0 -0.240073 0.000000 4.429468 3 1 0 0.527984 0.000000 3.843256 4 1 0 -0.998106 -0.000000 3.834434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.794000 0.000000 3 H 8.228820 0.966207 0.000000 4 H 8.248763 0.963680 1.526115 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6585898 0.5576948 0.5569735 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4887927594 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4882143738 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003744 -0.000000 -0.009387 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766845691 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007768 -0.000000000 0.000373879 2 8 0.002011098 0.000000000 -0.001777137 3 1 -0.002046326 -0.000000000 0.001471379 4 1 0.000042996 0.000000000 -0.000068121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046326 RMS 0.001068545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002350168 RMS 0.000939682 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 0.12017 R2 -0.05617 0.07658 R3 0.25025 -0.11907 0.92644 R4 -0.03602 0.01938 0.02203 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40018 0.02237 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38875 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14554 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22117940D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961130 RMS(Int)= 0.00005625 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.61825 -0.00065 0.00000 0.00000 -0.00000 16.61825 R2 15.55022 0.00027 0.00000 0.01860 0.01861 15.56883 R3 1.82587 -0.00235 0.00000 -0.00479 -0.00478 1.82109 R4 1.82109 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82416 -0.00015 0.00000 0.00004 0.00004 1.82421 A2 2.14877 0.00038 0.00000 -0.01087 -0.01086 2.13791 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017441 0.001800 NO RMS Displacement 0.009603 0.001200 NO Predicted change in Energy=-6.103904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081825 -0.000000 -4.363491 2 8 0 -0.242938 0.000000 4.429033 3 1 0 0.529244 0.000000 3.852485 4 1 0 -0.994664 -0.000000 3.826056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.794000 0.000000 3 H 8.238669 0.963677 0.000000 4 H 8.240264 0.963676 1.524137 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7320138 0.5576849 0.5569655 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.5005827705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.5000043865 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003541 -0.000000 -0.000670 Rot= 1.000000 -0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766851808 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007012 -0.000000000 0.000373752 2 8 0.000005285 -0.000000000 -0.000373762 3 1 0.000001286 0.000000000 -0.000000329 4 1 0.000000441 0.000000000 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373762 RMS 0.000152607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289697 RMS 0.000124407 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6215D-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 0.12017 R2 -0.05617 0.07658 R3 0.25026 -0.11908 0.92647 R4 -0.03602 0.01939 0.02202 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40020 0.02238 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38876 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14382 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001173 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 16.61825 -0.00029 -0.00000 0.00000 0.00000 16.61825 R2 15.56883 -0.00008 0.00001 0.00001 0.00002 15.56885 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 1.82421 -0.00000 0.00000 -0.00000 -0.00000 1.82421 A2 2.13791 -0.00012 -0.00001 -0.00001 -0.00001 2.13790 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 0.000012 0.001200 YES Predicted change in Energy=-7.940404D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.794 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2387 -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) 104.5193 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.4932 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988549 RMS(Int)= 0.00474948 Iteration 2 RMS(Cart)= 0.00002447 RMS(Int)= 0.00474941 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474941 Iteration 1 RMS(Cart)= 0.00223096 RMS(Int)= 0.00107269 Iteration 2 RMS(Cart)= 0.00050389 RMS(Int)= 0.00116274 Iteration 3 RMS(Cart)= 0.00011386 RMS(Int)= 0.00120548 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121610 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121854 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121910 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079786 -0.000000 -4.373582 2 8 0 -0.240123 0.000000 4.432958 3 1 0 0.527920 0.000000 3.846730 4 1 0 -0.998193 -0.000000 3.837976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.808000 0.000000 3 H 8.242745 0.966205 0.000000 4 H 8.262758 0.963678 1.526139 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6455557 0.5559109 0.5551942 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4721053675 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4715270290 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003742 -0.000000 -0.009387 Rot= 1.000000 -0.000000 -0.000018 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766835824 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007728 -0.000000000 0.000372057 2 8 0.002011137 0.000000000 -0.001775374 3 1 -0.002046356 -0.000000000 0.001471480 4 1 0.000042947 0.000000000 -0.000068164 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046356 RMS 0.001068271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349970 RMS 0.000939529 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 0.12017 R2 -0.05617 0.07658 R3 0.25026 -0.11908 0.92647 R4 -0.03602 0.01939 0.02202 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17350 0.15087 -0.40020 0.02238 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38876 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14558 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22128990D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961227 RMS(Int)= 0.00005627 Iteration 2 RMS(Cart)= 0.00005402 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.64471 -0.00065 0.00000 0.00000 -0.00000 16.64471 R2 15.57653 0.00027 0.00000 0.01861 0.01861 15.59514 R3 1.82586 -0.00235 0.00000 -0.00479 -0.00478 1.82108 R4 1.82109 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82421 -0.00015 0.00000 0.00004 0.00004 1.82425 A2 2.14895 0.00038 0.00000 -0.01087 -0.01086 2.13809 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017443 0.001800 NO RMS Displacement 0.009604 0.001200 NO Predicted change in Energy=-6.104466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081622 -0.000000 -4.373999 2 8 0 -0.242989 0.000000 4.432523 3 1 0 0.529180 0.000000 3.855961 4 1 0 -0.994752 -0.000000 3.829597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.808000 0.000000 3 H 8.252594 0.963674 0.000000 4 H 8.254259 0.963674 1.524160 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7187686 0.5559011 0.5551862 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4838964938 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4833181568 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003540 0.000000 -0.000670 Rot= 1.000000 0.000000 0.000018 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766841942 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006977 -0.000000000 0.000371927 2 8 0.000005165 -0.000000000 -0.000371896 3 1 0.000001372 0.000000000 -0.000000363 4 1 0.000000439 0.000000000 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371927 RMS 0.000151854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288287 RMS 0.000123801 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6218D-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 0.12018 R2 -0.05617 0.07659 R3 0.25028 -0.11910 0.92653 R4 -0.03602 0.01939 0.02201 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17351 0.15088 -0.40023 0.02238 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38877 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14390 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001221 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 16.64471 -0.00029 -0.00000 0.00000 0.00000 16.64471 R2 15.59514 -0.00008 0.00001 0.00001 0.00002 15.59517 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 1.82425 -0.00000 0.00000 -0.00000 -0.00000 1.82425 A2 2.13809 -0.00012 -0.00001 -0.00001 -0.00001 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 0.000021 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-7.858404D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.808 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2526 -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) 104.5219 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5034 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988589 RMS(Int)= 0.00474949 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00474942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474942 Iteration 1 RMS(Cart)= 0.00223106 RMS(Int)= 0.00107270 Iteration 2 RMS(Cart)= 0.00050391 RMS(Int)= 0.00116275 Iteration 3 RMS(Cart)= 0.00011386 RMS(Int)= 0.00120549 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121611 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121855 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121911 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079586 -0.000000 -4.384090 2 8 0 -0.240172 0.000000 4.436448 3 1 0 0.527857 0.000000 3.850206 4 1 0 -0.998281 -0.000000 3.841518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.822000 0.000000 3 H 8.256671 0.966203 0.000000 4 H 8.276752 0.963675 1.526162 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6325959 0.5541356 0.5534234 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4554718634 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4548935713 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003740 -0.000000 -0.009387 Rot= 1.000000 -0.000000 -0.000019 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766826007 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007688 -0.000000000 0.000370219 2 8 0.002011148 0.000000000 -0.001773587 3 1 -0.002046354 -0.000000000 0.001471566 4 1 0.000042893 -0.000000000 -0.000068198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046354 RMS 0.001067981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349739 RMS 0.000939362 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 0.12018 R2 -0.05617 0.07659 R3 0.25028 -0.11910 0.92653 R4 -0.03602 0.01939 0.02201 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16142 A2 -0.17351 0.15088 -0.40023 0.02238 -0.01709 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38877 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14566 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22138300D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961356 RMS(Int)= 0.00005629 Iteration 2 RMS(Cart)= 0.00005404 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.67116 -0.00064 0.00000 0.00000 -0.00000 16.67116 R2 15.60285 0.00027 0.00000 0.01861 0.01861 15.62146 R3 1.82586 -0.00235 0.00000 -0.00479 -0.00478 1.82108 R4 1.82108 0.00001 0.00000 -0.00001 -0.00001 1.82108 A1 1.82425 -0.00015 0.00000 0.00004 0.00004 1.82430 A2 2.14912 0.00038 0.00000 -0.01087 -0.01086 2.13826 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017446 0.001800 NO RMS Displacement 0.009605 0.001200 NO Predicted change in Energy=-6.104941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081419 -0.000000 -4.384506 2 8 0 -0.243040 0.000000 4.436013 3 1 0 0.529117 0.000000 3.859438 4 1 0 -0.994840 -0.000000 3.833137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.822000 0.000000 3 H 8.266521 0.963672 0.000000 4 H 8.268252 0.963672 1.524184 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.7055974 0.5541259 0.5534155 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4672640643 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4666857737 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003538 0.000000 -0.000669 Rot= 1.000000 0.000000 0.000019 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766832125 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006939 -0.000000000 0.000370087 2 8 0.000005023 0.000000000 -0.000370010 3 1 0.000001482 -0.000000000 -0.000000406 4 1 0.000000434 -0.000000000 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370087 RMS 0.000151093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286862 RMS 0.000123190 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6223D-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 0.12018 R2 -0.05618 0.07659 R3 0.25031 -0.11912 0.92662 R4 -0.03602 0.01939 0.02200 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17352 0.15089 -0.40029 0.02238 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38879 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14402 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001261 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 16.67116 -0.00029 -0.00000 0.00000 0.00000 16.67116 R2 15.62146 -0.00008 0.00001 0.00001 0.00002 15.62148 R3 1.82108 -0.00005 -0.00000 0.00000 -0.00000 1.82107 R4 1.82108 -0.00000 -0.00000 -0.00000 -0.00000 1.82108 A1 1.82430 -0.00000 0.00000 -0.00000 -0.00000 1.82430 A2 2.13826 -0.00012 -0.00001 -0.00001 -0.00001 2.13825 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=-7.776982D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.822 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2665 -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) 104.5245 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5135 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988628 RMS(Int)= 0.00474950 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00474943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474943 Iteration 1 RMS(Cart)= 0.00223116 RMS(Int)= 0.00107271 Iteration 2 RMS(Cart)= 0.00050394 RMS(Int)= 0.00116276 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120550 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121612 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121856 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121912 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079386 -0.000000 -4.394598 2 8 0 -0.240222 0.000000 4.439938 3 1 0 0.527794 0.000000 3.853682 4 1 0 -0.998368 -0.000000 3.845059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.836000 0.000000 3 H 8.270598 0.966201 0.000000 4 H 8.290746 0.963673 1.526186 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6196753 0.5523688 0.5516611 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4388918727 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4383136264 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003739 -0.000000 -0.009388 Rot= 1.000000 -0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766816238 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007646 0.000000000 0.000368365 2 8 0.002011150 0.000000000 -0.001771781 3 1 -0.002046344 -0.000000000 0.001471645 4 1 0.000042841 0.000000000 -0.000068230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046344 RMS 0.001067686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349497 RMS 0.000939190 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 0.12018 R2 -0.05618 0.07659 R3 0.25031 -0.11912 0.92662 R4 -0.03602 0.01939 0.02200 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17352 0.15089 -0.40029 0.02238 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38879 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14579 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22147003D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961518 RMS(Int)= 0.00005631 Iteration 2 RMS(Cart)= 0.00005406 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.69762 -0.00064 0.00000 0.00000 -0.00000 16.69762 R2 15.62917 0.00027 0.00000 0.01861 0.01862 15.64778 R3 1.82586 -0.00235 0.00000 -0.00479 -0.00478 1.82107 R4 1.82108 0.00001 0.00000 -0.00001 -0.00001 1.82107 A1 1.82430 -0.00015 0.00000 0.00004 0.00004 1.82434 A2 2.14930 0.00038 0.00000 -0.01087 -0.01086 2.13844 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017449 0.001800 NO RMS Displacement 0.009607 0.001200 NO Predicted change in Energy=-6.105386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081216 -0.000000 -4.395013 2 8 0 -0.243091 -0.000000 4.439503 3 1 0 0.529053 0.000000 3.862916 4 1 0 -0.994928 -0.000000 3.836676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.836000 0.000000 3 H 8.280449 0.963670 0.000000 4 H 8.282245 0.963670 1.524207 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6924690 0.5523591 0.5516532 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4506851168 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4501068720 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003537 -0.000000 -0.000669 Rot= 1.000000 -0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766822356 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006901 0.000000000 0.000368232 2 8 0.000004877 -0.000000000 -0.000368110 3 1 0.000001595 0.000000000 -0.000000451 4 1 0.000000428 0.000000000 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368232 RMS 0.000150326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285424 RMS 0.000122573 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6230D-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 0.12019 R2 -0.05619 0.07660 R3 0.25035 -0.11915 0.92675 R4 -0.03603 0.01939 0.02199 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17354 0.15090 -0.40036 0.02238 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38882 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001297 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 16.69762 -0.00029 -0.00000 0.00000 0.00000 16.69762 R2 15.64778 -0.00008 0.00001 0.00001 0.00002 15.64780 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 1.82434 -0.00000 0.00000 -0.00000 -0.00000 1.82434 A2 2.13844 -0.00012 -0.00001 -0.00001 -0.00002 2.13842 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=-7.696146D-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) 8.2804 -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) 104.5271 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5235 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988668 RMS(Int)= 0.00474951 Iteration 2 RMS(Cart)= 0.00002449 RMS(Int)= 0.00474944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474944 Iteration 1 RMS(Cart)= 0.00223126 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00050396 RMS(Int)= 0.00116277 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120551 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121613 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121857 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121913 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079186 -0.000000 -4.405105 2 8 0 -0.240273 -0.000000 4.443429 3 1 0 0.527731 0.000000 3.857160 4 1 0 -0.998454 -0.000000 3.848599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.850000 0.000000 3 H 8.284526 0.966199 0.000000 4 H 8.304738 0.963671 1.526209 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.6067829 0.5506104 0.5499072 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4223651165 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4217869156 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003737 -0.000000 -0.009388 Rot= 1.000000 -0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766806519 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007604 0.000000000 0.000366497 2 8 0.002011149 0.000000000 -0.001769954 3 1 -0.002046334 -0.000000000 0.001471719 4 1 0.000042789 0.000000000 -0.000068262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046334 RMS 0.001067386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349251 RMS 0.000939016 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 0.12019 R2 -0.05619 0.07660 R3 0.25035 -0.11915 0.92675 R4 -0.03603 0.01939 0.02199 0.56125 A1 0.00696 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17354 0.15090 -0.40036 0.02238 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38882 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14596 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22155311D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961712 RMS(Int)= 0.00005634 Iteration 2 RMS(Cart)= 0.00005409 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.72408 -0.00064 0.00000 0.00000 -0.00000 16.72408 R2 15.65549 0.00027 0.00000 0.01861 0.01862 15.67410 R3 1.82585 -0.00235 0.00000 -0.00479 -0.00478 1.82107 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82107 A1 1.82434 -0.00015 0.00000 0.00004 0.00004 1.82439 A2 2.14947 0.00038 0.00000 -0.01087 -0.01086 2.13861 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017453 0.001800 NO RMS Displacement 0.009609 0.001200 NO Predicted change in Energy=-6.105810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.081014 -0.000000 -4.405521 2 8 0 -0.243144 -0.000000 4.442994 3 1 0 0.528990 0.000000 3.866396 4 1 0 -0.995015 -0.000000 3.840213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.850000 0.000000 3 H 8.294378 0.963668 0.000000 4 H 8.296236 0.963668 1.524230 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6793742 0.5506007 0.5498993 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4341593604 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4335811609 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003537 -0.000000 -0.000669 Rot= 1.000000 -0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766812637 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006862 0.000000000 0.000366362 2 8 0.000004736 0.000000000 -0.000366198 3 1 0.000001704 -0.000000000 -0.000000493 4 1 0.000000422 -0.000000000 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366362 RMS 0.000149553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283975 RMS 0.000121951 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6239D-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 0.12020 R2 -0.05620 0.07660 R3 0.25039 -0.11918 0.92692 R4 -0.03603 0.01939 0.02198 0.56125 A1 0.00697 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17356 0.15092 -0.40044 0.02239 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38885 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01518 0.15878 0.56106 1.14441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001330 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 16.72408 -0.00028 -0.00000 0.00000 0.00000 16.72408 R2 15.67410 -0.00008 0.00001 0.00002 0.00002 15.67413 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 1.82439 -0.00000 0.00000 -0.00000 -0.00000 1.82439 A2 2.13861 -0.00012 -0.00001 -0.00001 -0.00002 2.13859 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=-7.616242D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.85 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.2944 -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) 104.5297 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5333 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988708 RMS(Int)= 0.00474952 Iteration 2 RMS(Cart)= 0.00002449 RMS(Int)= 0.00474945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474945 Iteration 1 RMS(Cart)= 0.00223136 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00050399 RMS(Int)= 0.00116277 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120551 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121613 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121858 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078987 -0.000000 -4.415613 2 8 0 -0.240324 -0.000000 4.446919 3 1 0 0.527669 0.000000 3.860639 4 1 0 -0.998540 -0.000000 3.852137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.864000 0.000000 3 H 8.298456 0.966197 0.000000 4 H 8.318730 0.963669 1.526232 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5939149 0.5488603 0.5481616 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4058913364 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4053131802 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003735 0.000000 -0.009388 Rot= 1.000000 0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766796849 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007561 0.000000000 0.000364615 2 8 0.002011149 0.000000000 -0.001768107 3 1 -0.002046325 -0.000000000 0.001471787 4 1 0.000042738 0.000000000 -0.000068295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046325 RMS 0.001067084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349000 RMS 0.000938840 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 0.12020 R2 -0.05620 0.07660 R3 0.25039 -0.11918 0.92692 R4 -0.03603 0.01939 0.02198 0.56125 A1 0.00697 -0.00595 0.04768 -0.00242 0.16141 A2 -0.17356 0.15092 -0.40044 0.02239 -0.01710 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38885 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01526 0.15879 0.56107 1.14618 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22163144D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00961935 RMS(Int)= 0.00005637 Iteration 2 RMS(Cart)= 0.00005412 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.75053 -0.00064 0.00000 0.00000 -0.00000 16.75053 R2 15.68181 0.00027 0.00000 0.01861 0.01862 15.70043 R3 1.82585 -0.00235 0.00000 -0.00479 -0.00478 1.82106 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82439 -0.00015 0.00000 0.00004 0.00004 1.82443 A2 2.14964 0.00038 0.00000 -0.01088 -0.01087 2.13878 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017458 0.001800 NO RMS Displacement 0.009611 0.001200 NO Predicted change in Energy=-6.106211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080812 -0.000000 -4.416028 2 8 0 -0.243197 0.000000 4.446484 3 1 0 0.528928 0.000000 3.869877 4 1 0 -0.995101 -0.000000 3.843749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.864000 0.000000 3 H 8.308310 0.963665 0.000000 4 H 8.310225 0.963665 1.524253 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6663108 0.5488508 0.5481538 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4176865257 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4171083710 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003536 0.000000 -0.000668 Rot= 1.000000 0.000000 0.000019 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766802968 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006822 0.000000000 0.000364478 2 8 0.000004601 0.000000000 -0.000364275 3 1 0.000001805 0.000000000 -0.000000532 4 1 0.000000416 0.000000000 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364478 RMS 0.000148776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282516 RMS 0.000121324 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6250D-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 0.12022 R2 -0.05621 0.07661 R3 0.25045 -0.11922 0.92712 R4 -0.03603 0.01939 0.02197 0.56125 A1 0.00697 -0.00595 0.04769 -0.00242 0.16141 A2 -0.17358 0.15093 -0.40055 0.02239 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38888 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14467 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.75053 -0.00028 -0.00000 0.00000 0.00000 16.75053 R2 15.70043 -0.00008 0.00001 0.00002 0.00002 15.70046 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 1.82443 0.00000 0.00000 -0.00000 -0.00000 1.82443 A2 2.13878 -0.00012 -0.00001 -0.00001 -0.00002 2.13876 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=-7.537708D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.864 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3083 -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) 104.5323 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.543 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988748 RMS(Int)= 0.00474953 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00474946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474946 Iteration 1 RMS(Cart)= 0.00223146 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00050401 RMS(Int)= 0.00116278 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120552 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121614 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121859 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078788 -0.000000 -4.426120 2 8 0 -0.240376 -0.000000 4.450409 3 1 0 0.527607 0.000000 3.864120 4 1 0 -0.998625 0.000000 3.855673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.878000 0.000000 3 H 8.312388 0.966194 0.000000 4 H 8.332719 0.963667 1.526255 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5810696 0.5471187 0.5464243 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3894702784 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3888921664 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003734 -0.000000 -0.009389 Rot= 1.000000 -0.000000 -0.000019 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766787229 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007518 0.000000000 0.000362721 2 8 0.002011149 0.000000000 -0.001766239 3 1 -0.002046318 -0.000000000 0.001471847 4 1 0.000042687 -0.000000000 -0.000068329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046318 RMS 0.001066778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348747 RMS 0.000938663 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 0.12022 R2 -0.05621 0.07661 R3 0.25045 -0.11922 0.92712 R4 -0.03603 0.01939 0.02197 0.56125 A1 0.00697 -0.00595 0.04769 -0.00242 0.16141 A2 -0.17358 0.15093 -0.40055 0.02239 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38888 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56107 1.14644 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22170364D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962184 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00005416 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.77699 -0.00064 0.00000 0.00000 -0.00000 16.77699 R2 15.70814 0.00028 0.00000 0.01862 0.01862 15.72676 R3 1.82584 -0.00235 0.00000 -0.00479 -0.00478 1.82106 R4 1.82107 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82443 -0.00015 0.00000 0.00004 0.00004 1.82448 A2 2.14981 0.00038 0.00000 -0.01088 -0.01087 2.13894 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017463 0.001800 NO RMS Displacement 0.009613 0.001200 NO Predicted change in Energy=-6.106581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080610 -0.000000 -4.426536 2 8 0 -0.243250 -0.000000 4.449974 3 1 0 0.528866 0.000000 3.873361 4 1 0 -0.995187 -0.000000 3.847282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.878000 0.000000 3 H 8.322244 0.963663 0.000000 4 H 8.324213 0.963663 1.524276 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6532787 0.5471091 0.5464165 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.4012663511 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.4006882406 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003535 0.000000 -0.000668 Rot= 1.000000 0.000000 0.000019 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766793349 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006780 0.000000000 0.000362582 2 8 0.000004473 0.000000000 -0.000362342 3 1 0.000001898 -0.000000000 -0.000000569 4 1 0.000000410 -0.000000000 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362582 RMS 0.000147994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281047 RMS 0.000120694 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6263D-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 0.12023 R2 -0.05622 0.07662 R3 0.25052 -0.11927 0.92735 R4 -0.03603 0.01940 0.02196 0.56125 A1 0.00697 -0.00595 0.04769 -0.00242 0.16141 A2 -0.17360 0.15095 -0.40066 0.02239 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38892 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14496 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001390 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 16.77699 -0.00028 -0.00000 0.00000 0.00000 16.77699 R2 15.72676 -0.00008 0.00001 0.00002 0.00003 15.72679 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 2.13894 -0.00012 -0.00001 -0.00001 -0.00002 2.13893 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=-7.460904D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.878 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3222 -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) 104.5349 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5525 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988787 RMS(Int)= 0.00474953 Iteration 2 RMS(Cart)= 0.00002450 RMS(Int)= 0.00474946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474946 Iteration 1 RMS(Cart)= 0.00223155 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00050403 RMS(Int)= 0.00116278 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120552 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121614 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121859 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078589 -0.000000 -4.436628 2 8 0 -0.240428 -0.000000 4.453899 3 1 0 0.527545 0.000000 3.867603 4 1 0 -0.998710 -0.000000 3.859208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.892000 0.000000 3 H 8.326322 0.966192 0.000000 4 H 8.346707 0.963664 1.526278 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5682464 0.5453852 0.5446953 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3731016905 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3725236222 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003732 0.000000 -0.009389 Rot= 1.000000 0.000000 -0.000019 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766777660 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007474 0.000000000 0.000360816 2 8 0.002011149 0.000000000 -0.001764350 3 1 -0.002046312 -0.000000000 0.001471899 4 1 0.000042636 -0.000000000 -0.000068365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046312 RMS 0.001066469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348489 RMS 0.000938483 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 0.12023 R2 -0.05622 0.07662 R3 0.25052 -0.11927 0.92735 R4 -0.03603 0.01940 0.02196 0.56125 A1 0.00697 -0.00595 0.04769 -0.00242 0.16141 A2 -0.17360 0.15095 -0.40066 0.02239 -0.01711 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38892 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56107 1.14673 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22176831D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962455 RMS(Int)= 0.00005644 Iteration 2 RMS(Cart)= 0.00005420 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.80344 -0.00064 0.00000 0.00000 -0.00000 16.80344 R2 15.73447 0.00028 0.00000 0.01862 0.01863 15.75310 R3 1.82584 -0.00235 0.00000 -0.00479 -0.00478 1.82106 R4 1.82106 0.00001 0.00000 -0.00001 -0.00001 1.82106 A1 1.82448 -0.00015 0.00000 0.00004 0.00004 1.82452 A2 2.14998 0.00038 0.00000 -0.01088 -0.01087 2.13911 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017468 0.001800 NO RMS Displacement 0.009616 0.001200 NO Predicted change in Energy=-6.106913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080409 -0.000000 -4.437043 2 8 0 -0.243305 -0.000000 4.453465 3 1 0 0.528805 0.000000 3.876846 4 1 0 -0.995272 -0.000000 3.850814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.892000 0.000000 3 H 8.336180 0.963661 0.000000 4 H 8.338198 0.963661 1.524299 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6402784 0.5453758 0.5446875 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3848985795 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3843205126 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003535 -0.000000 -0.000668 Rot= 1.000000 -0.000000 0.000019 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766783780 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006739 0.000000000 0.000360675 2 8 0.000004352 0.000000000 -0.000360402 3 1 0.000001983 -0.000000000 -0.000000601 4 1 0.000000404 -0.000000000 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360675 RMS 0.000147209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279570 RMS 0.000120060 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6277D-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 0.12025 R2 -0.05623 0.07663 R3 0.25059 -0.11932 0.92761 R4 -0.03603 0.01940 0.02196 0.56125 A1 0.00697 -0.00596 0.04770 -0.00243 0.16141 A2 -0.17363 0.15098 -0.40079 0.02239 -0.01712 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38897 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01517 0.15878 0.56106 1.14528 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001417 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 16.80344 -0.00028 -0.00000 0.00000 0.00000 16.80344 R2 15.75310 -0.00008 0.00001 0.00002 0.00003 15.75312 R3 1.82106 -0.00005 -0.00000 0.00000 -0.00000 1.82105 R4 1.82106 -0.00000 -0.00000 -0.00000 -0.00000 1.82105 A1 1.82452 0.00000 0.00000 -0.00000 -0.00000 1.82452 A2 2.13911 -0.00012 -0.00001 -0.00001 -0.00002 2.13909 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=-7.386094D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.892 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3362 -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) 104.5375 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5618 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988827 RMS(Int)= 0.00474953 Iteration 2 RMS(Cart)= 0.00002451 RMS(Int)= 0.00474946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474946 Iteration 1 RMS(Cart)= 0.00223164 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00050405 RMS(Int)= 0.00116278 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120552 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121614 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121859 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078391 -0.000000 -4.447135 2 8 0 -0.240482 -0.000000 4.457390 3 1 0 0.527485 0.000000 3.871087 4 1 0 -0.998794 0.000000 3.862740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.906000 0.000000 3 H 8.340259 0.966190 0.000000 4 H 8.360692 0.963662 1.526302 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5554449 0.5436601 0.5429744 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3567853246 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3562072995 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003731 -0.000000 -0.009389 Rot= 1.000000 -0.000000 -0.000020 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766768141 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007429 0.000000000 0.000358901 2 8 0.002011149 0.000000000 -0.001762441 3 1 -0.002046306 -0.000000000 0.001471941 4 1 0.000042586 -0.000000000 -0.000068401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046306 RMS 0.001066156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002348227 RMS 0.000938302 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 0.12025 R2 -0.05623 0.07663 R3 0.25059 -0.11932 0.92761 R4 -0.03603 0.01940 0.02196 0.56125 A1 0.00697 -0.00596 0.04770 -0.00243 0.16141 A2 -0.17363 0.15098 -0.40079 0.02239 -0.01712 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38897 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01525 0.15879 0.56107 1.14705 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22182416D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00962747 RMS(Int)= 0.00005648 Iteration 2 RMS(Cart)= 0.00005423 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.82990 -0.00064 0.00000 0.00000 -0.00000 16.82990 R2 15.76080 0.00028 0.00000 0.01863 0.01863 15.77944 R3 1.82583 -0.00235 0.00000 -0.00479 -0.00478 1.82105 R4 1.82106 0.00001 0.00000 -0.00001 -0.00001 1.82105 A1 1.82452 -0.00015 0.00000 0.00004 0.00004 1.82457 A2 2.15014 0.00038 0.00000 -0.01088 -0.01087 2.13926 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017473 0.001800 NO RMS Displacement 0.009619 0.001200 NO Predicted change in Energy=-6.107201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080209 -0.000000 -4.447550 2 8 0 -0.243361 -0.000000 4.456955 3 1 0 0.528744 0.000000 3.880334 4 1 0 -0.995356 -0.000000 3.854343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.906000 0.000000 3 H 8.350118 0.963659 0.000000 4 H 8.352181 0.963659 1.524322 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6273108 0.5436506 0.5429667 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3685829575 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3680049338 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 0.000000 -0.000667 Rot= 1.000000 0.000000 0.000020 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766774261 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006696 0.000000000 0.000358760 2 8 0.000004238 0.000000000 -0.000358457 3 1 0.000002060 -0.000000000 -0.000000631 4 1 0.000000398 -0.000000000 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358760 RMS 0.000146420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278086 RMS 0.000119422 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6292D-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 0.12027 R2 -0.05624 0.07664 R3 0.25067 -0.11937 0.92790 R4 -0.03603 0.01940 0.02195 0.56125 A1 0.00698 -0.00596 0.04771 -0.00243 0.16141 A2 -0.17366 0.15100 -0.40094 0.02239 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38901 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01516 0.15878 0.56106 1.14564 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001442 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 16.82990 -0.00028 -0.00000 0.00000 0.00000 16.82990 R2 15.77944 -0.00008 0.00001 0.00002 0.00003 15.77946 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 1.82457 0.00000 0.00000 -0.00000 -0.00000 1.82457 A2 2.13926 -0.00012 -0.00001 -0.00001 -0.00002 2.13925 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=-7.313549D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.906 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.3501 -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) 104.54 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5709 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988867 RMS(Int)= 0.00474952 Iteration 2 RMS(Cart)= 0.00002451 RMS(Int)= 0.00474946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474946 Iteration 1 RMS(Cart)= 0.00223173 RMS(Int)= 0.00107273 Iteration 2 RMS(Cart)= 0.00050407 RMS(Int)= 0.00116278 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120552 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121614 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121859 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078193 -0.000000 -4.457643 2 8 0 -0.240537 0.000000 4.460880 3 1 0 0.527425 0.000000 3.874575 4 1 0 -0.998877 -0.000000 3.866270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.920000 0.000000 3 H 8.354198 0.966188 0.000000 4 H 8.374675 0.963660 1.526324 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5426653 0.5419430 0.5412617 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3405209325 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3399429501 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003729 0.000000 -0.009389 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766758673 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007385 -0.000000000 0.000356980 2 8 0.002011148 -0.000000000 -0.001760513 3 1 -0.002046300 0.000000000 0.001471972 4 1 0.000042537 0.000000000 -0.000068439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046300 RMS 0.001065839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347959 RMS 0.000938118 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 0.12027 R2 -0.05624 0.07664 R3 0.25067 -0.11937 0.92790 R4 -0.03603 0.01940 0.02195 0.56125 A1 0.00698 -0.00596 0.04771 -0.00243 0.16141 A2 -0.17366 0.15100 -0.40094 0.02239 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38901 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01524 0.15879 0.56107 1.14741 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22187035D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963056 RMS(Int)= 0.00005652 Iteration 2 RMS(Cart)= 0.00005428 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Iteration 1 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.85636 -0.00063 0.00000 0.00000 -0.00000 16.85636 R2 15.78715 0.00028 0.00000 0.01863 0.01864 15.80578 R3 1.82583 -0.00235 0.00000 -0.00479 -0.00478 1.82105 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82105 A1 1.82457 -0.00015 0.00000 0.00004 0.00004 1.82461 A2 2.15030 0.00038 0.00000 -0.01089 -0.01088 2.13942 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017479 0.001800 NO RMS Displacement 0.009622 0.001200 NO Predicted change in Energy=-6.107440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.080009 -0.000000 -4.458057 2 8 0 -0.243418 -0.000000 4.460445 3 1 0 0.528684 0.000000 3.883824 4 1 0 -0.995440 -0.000000 3.857870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.920000 0.000000 3 H 8.364060 0.963657 0.000000 4 H 8.366162 0.963657 1.524345 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6143776 0.5419336 0.5412540 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3523192344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3517412533 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 -0.000000 -0.000667 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766764794 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006653 0.000000000 0.000356836 2 8 0.000004130 0.000000000 -0.000356506 3 1 0.000002130 -0.000000000 -0.000000658 4 1 0.000000393 -0.000000000 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356836 RMS 0.000145630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276596 RMS 0.000118783 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6309D-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 0.12029 R2 -0.05626 0.07665 R3 0.25076 -0.11942 0.92821 R4 -0.03603 0.01940 0.02194 0.56125 A1 0.00698 -0.00596 0.04772 -0.00243 0.16141 A2 -0.17369 0.15103 -0.40109 0.02240 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38906 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01516 0.15878 0.56106 1.14602 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001464 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 16.85636 -0.00028 -0.00000 0.00000 0.00000 16.85636 R2 15.80578 -0.00008 0.00001 0.00002 0.00003 15.80581 R3 1.82105 -0.00005 -0.00000 0.00000 -0.00000 1.82104 R4 1.82105 -0.00000 -0.00000 -0.00000 -0.00000 1.82105 A1 1.82461 0.00000 0.00000 -0.00000 -0.00000 1.82461 A2 2.13942 -0.00012 -0.00001 -0.00001 -0.00002 2.13940 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 0.000015 0.001200 YES Predicted change in Energy=-7.243825D-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) 8.3641 -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) 104.5426 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5797 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988907 RMS(Int)= 0.00474952 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00474945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474945 Iteration 1 RMS(Cart)= 0.00223182 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00050409 RMS(Int)= 0.00116277 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120551 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121613 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121858 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121914 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077996 -0.000000 -4.468150 2 8 0 -0.240592 0.000000 4.464370 3 1 0 0.527366 0.000000 3.878064 4 1 0 -0.998959 -0.000000 3.869798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.934000 0.000000 3 H 8.368139 0.966186 0.000000 4 H 8.388656 0.963658 1.526347 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5299078 0.5402341 0.5395571 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3243082645 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3237303242 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003728 0.000000 -0.009390 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766749256 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007340 -0.000000000 0.000355053 2 8 0.002011146 0.000000000 -0.001758566 3 1 -0.002046294 -0.000000000 0.001471992 4 1 0.000042488 0.000000000 -0.000068479 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046294 RMS 0.001065518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347685 RMS 0.000937931 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 0.12029 R2 -0.05626 0.07665 R3 0.25076 -0.11942 0.92821 R4 -0.03603 0.01940 0.02194 0.56125 A1 0.00698 -0.00596 0.04772 -0.00243 0.16141 A2 -0.17369 0.15103 -0.40109 0.02240 -0.01713 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38906 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01524 0.15879 0.56107 1.14779 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22190666D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963380 RMS(Int)= 0.00005657 Iteration 2 RMS(Cart)= 0.00005432 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.88281 -0.00063 0.00000 0.00000 -0.00000 16.88281 R2 15.81349 0.00028 0.00000 0.01863 0.01864 15.83213 R3 1.82583 -0.00235 0.00000 -0.00479 -0.00478 1.82104 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82104 A1 1.82461 -0.00015 0.00000 0.00004 0.00004 1.82466 A2 2.15045 0.00038 0.00000 -0.01089 -0.01088 2.13957 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017485 0.001800 NO RMS Displacement 0.009625 0.001200 NO Predicted change in Energy=-6.107630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079809 -0.000000 -4.468565 2 8 0 -0.243476 0.000000 4.463936 3 1 0 0.528625 0.000000 3.887317 4 1 0 -0.995522 -0.000000 3.861394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.934000 0.000000 3 H 8.378004 0.963654 0.000000 4 H 8.380140 0.963654 1.524368 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.6014805 0.5402248 0.5395494 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3361071584 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3355292195 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 0.000000 -0.000667 Rot= 1.000000 0.000000 0.000020 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766755377 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006610 -0.000000000 0.000354908 2 8 0.000004029 -0.000000000 -0.000354553 3 1 0.000002193 0.000000000 -0.000000682 4 1 0.000000387 0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354908 RMS 0.000144837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275102 RMS 0.000118142 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6326D-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 0.12031 R2 -0.05627 0.07666 R3 0.25085 -0.11948 0.92853 R4 -0.03604 0.01940 0.02193 0.56125 A1 0.00699 -0.00596 0.04774 -0.00243 0.16141 A2 -0.17372 0.15105 -0.40125 0.02240 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38912 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15878 0.56106 1.14643 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001483 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 16.88281 -0.00028 -0.00000 0.00000 0.00000 16.88281 R2 15.83213 -0.00008 0.00001 0.00002 0.00003 15.83216 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 1.82466 0.00000 0.00000 -0.00000 -0.00000 1.82466 A2 2.13957 -0.00012 -0.00001 -0.00001 -0.00002 2.13955 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=-7.178225D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.934 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.378 -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) 104.5452 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5884 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988948 RMS(Int)= 0.00474951 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00474944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474944 Iteration 1 RMS(Cart)= 0.00223190 RMS(Int)= 0.00107272 Iteration 2 RMS(Cart)= 0.00050411 RMS(Int)= 0.00116277 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120550 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121612 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121857 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121913 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077799 -0.000000 -4.478657 2 8 0 -0.240649 0.000000 4.467860 3 1 0 0.527307 0.000000 3.881556 4 1 0 -0.999041 -0.000000 3.873323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.948000 0.000000 3 H 8.382084 0.966183 0.000000 4 H 8.402634 0.963656 1.526370 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5171722 0.5385333 0.5378605 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3081470596 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3075691609 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003726 -0.000000 -0.009390 Rot= 1.000000 -0.000000 -0.000020 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766739891 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007295 -0.000000000 0.000353123 2 8 0.002011144 -0.000000000 -0.001756603 3 1 -0.002046289 0.000000000 0.001471999 4 1 0.000042440 0.000000000 -0.000068520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046289 RMS 0.001065195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347408 RMS 0.000937744 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 0.12031 R2 -0.05627 0.07666 R3 0.25085 -0.11948 0.92853 R4 -0.03604 0.01940 0.02193 0.56125 A1 0.00699 -0.00596 0.04774 -0.00243 0.16141 A2 -0.17372 0.15105 -0.40125 0.02240 -0.01714 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38912 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15879 0.56107 1.14820 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22193377D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00963717 RMS(Int)= 0.00005661 Iteration 2 RMS(Cart)= 0.00005436 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.90927 -0.00063 0.00000 0.00000 -0.00000 16.90927 R2 15.83984 0.00028 0.00000 0.01864 0.01865 15.85849 R3 1.82582 -0.00235 0.00000 -0.00479 -0.00478 1.82104 R4 1.82105 0.00001 0.00000 -0.00001 -0.00001 1.82104 A1 1.82466 -0.00015 0.00000 0.00004 0.00004 1.82470 A2 2.15060 0.00038 0.00000 -0.01090 -0.01089 2.13972 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017491 0.001800 NO RMS Displacement 0.009628 0.001200 NO Predicted change in Energy=-6.107774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079610 -0.000000 -4.479072 2 8 0 -0.243535 -0.000000 4.467426 3 1 0 0.528567 0.000000 3.890812 4 1 0 -0.995604 -0.000000 3.864916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.948000 0.000000 3 H 8.391951 0.963652 0.000000 4 H 8.394116 0.963652 1.524390 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5886218 0.5385240 0.5378529 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3199464702 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3193685729 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 -0.000000 -0.000666 Rot= 1.000000 -0.000000 0.000020 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766746011 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006566 0.000000000 0.000352977 2 8 0.000003937 0.000000000 -0.000352600 3 1 0.000002247 -0.000000000 -0.000000704 4 1 0.000000382 -0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352977 RMS 0.000144044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273606 RMS 0.000117499 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6345D-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 0.12033 R2 -0.05629 0.07667 R3 0.25095 -0.11954 0.92888 R4 -0.03604 0.01940 0.02193 0.56125 A1 0.00699 -0.00597 0.04775 -0.00243 0.16142 A2 -0.17376 0.15108 -0.40141 0.02240 -0.01715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38917 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15878 0.56106 1.14685 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001497 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 16.90927 -0.00027 -0.00000 0.00000 0.00000 16.90927 R2 15.85849 -0.00008 0.00001 0.00002 0.00003 15.85852 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 1.82470 0.00000 0.00000 -0.00000 -0.00000 1.82470 A2 2.13972 -0.00012 -0.00001 -0.00001 -0.00002 2.13970 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=-7.118830D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.948 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.392 -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) 104.5477 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.5968 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00988988 RMS(Int)= 0.00474949 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00474942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474942 Iteration 1 RMS(Cart)= 0.00223198 RMS(Int)= 0.00107271 Iteration 2 RMS(Cart)= 0.00050412 RMS(Int)= 0.00116276 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120549 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121611 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121856 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121911 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077603 -0.000000 -4.489165 2 8 0 -0.240707 -0.000000 4.471351 3 1 0 0.527250 0.000000 3.885051 4 1 0 -0.999121 0.000000 3.876846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.962000 0.000000 3 H 8.396031 0.966181 0.000000 4 H 8.416610 0.963653 1.526393 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.5044612 0.5368405 0.5361719 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2920370698 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2914592123 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003725 -0.000000 -0.009390 Rot= 1.000000 -0.000000 -0.000020 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766730576 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007250 0.000000000 0.000351193 2 8 0.002011145 0.000000000 -0.001754625 3 1 -0.002046288 -0.000000000 0.001471996 4 1 0.000042393 -0.000000000 -0.000068564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046288 RMS 0.001064870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002347129 RMS 0.000937555 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 0.12033 R2 -0.05629 0.07667 R3 0.25095 -0.11954 0.92888 R4 -0.03604 0.01940 0.02193 0.56125 A1 0.00699 -0.00597 0.04775 -0.00243 0.16142 A2 -0.17376 0.15108 -0.40141 0.02240 -0.01715 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38917 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15879 0.56107 1.14863 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22195063D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964062 RMS(Int)= 0.00005666 Iteration 2 RMS(Cart)= 0.00005441 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.93573 -0.00063 0.00000 0.00000 -0.00000 16.93573 R2 15.86620 0.00028 0.00000 0.01864 0.01865 15.88485 R3 1.82582 -0.00235 0.00000 -0.00479 -0.00478 1.82103 R4 1.82104 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82470 -0.00015 0.00000 0.00004 0.00004 1.82475 A2 2.15075 0.00039 0.00000 -0.01090 -0.01089 2.13986 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017498 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-6.107866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079412 -0.000000 -4.489579 2 8 0 -0.243596 -0.000000 4.470917 3 1 0 0.528509 0.000000 3.894310 4 1 0 -0.995684 -0.000000 3.868435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.962000 0.000000 3 H 8.405901 0.963650 0.000000 4 H 8.408088 0.963650 1.524413 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5758035 0.5368312 0.5361643 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.3038368986 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.3032590424 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 0.000000 -0.000666 Rot= 1.000000 0.000000 0.000020 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766736697 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006522 0.000000000 0.000351046 2 8 0.000003856 0.000000000 -0.000350652 3 1 0.000002289 -0.000000000 -0.000000722 4 1 0.000000377 -0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351046 RMS 0.000143252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272109 RMS 0.000116857 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6363D-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 0.12035 R2 -0.05631 0.07668 R3 0.25105 -0.11961 0.92923 R4 -0.03604 0.01940 0.02192 0.56125 A1 0.00700 -0.00597 0.04777 -0.00243 0.16142 A2 -0.17380 0.15111 -0.40159 0.02240 -0.01716 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38923 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01515 0.15878 0.56106 1.14729 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001504 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 16.93573 -0.00027 -0.00000 0.00000 0.00000 16.93573 R2 15.88485 -0.00008 0.00001 0.00002 0.00003 15.88488 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 1.82475 0.00000 0.00000 -0.00000 -0.00000 1.82475 A2 2.13986 -0.00011 -0.00001 -0.00001 -0.00002 2.13984 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=-7.067422D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.962 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4059 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9636 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9637 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.5502 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.605 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989029 RMS(Int)= 0.00474947 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00474940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474940 Iteration 1 RMS(Cart)= 0.00223205 RMS(Int)= 0.00107269 Iteration 2 RMS(Cart)= 0.00050413 RMS(Int)= 0.00116274 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120548 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121610 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121854 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121910 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077408 -0.000000 -4.499672 2 8 0 -0.240767 -0.000000 4.474841 3 1 0 0.527193 0.000000 3.888548 4 1 0 -0.999201 -0.000000 3.880365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.976000 0.000000 3 H 8.409981 0.966179 0.000000 4 H 8.430583 0.963651 1.526416 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4917751 0.5351557 0.5344912 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2759780094 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2754001926 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003724 0.000000 -0.009390 Rot= 1.000000 0.000000 -0.000020 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766721313 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007206 0.000000000 0.000349266 2 8 0.002011151 0.000000000 -0.001752639 3 1 -0.002046293 -0.000000000 0.001471983 4 1 0.000042348 -0.000000000 -0.000068610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046293 RMS 0.001064545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346853 RMS 0.000937368 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 0.12035 R2 -0.05631 0.07668 R3 0.25105 -0.11961 0.92923 R4 -0.03604 0.01940 0.02192 0.56125 A1 0.00700 -0.00597 0.04777 -0.00243 0.16142 A2 -0.17380 0.15111 -0.40159 0.02240 -0.01716 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38923 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01523 0.15879 0.56107 1.14907 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22195810D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964408 RMS(Int)= 0.00005670 Iteration 2 RMS(Cart)= 0.00005445 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.96218 -0.00063 0.00000 0.00000 -0.00000 16.96218 R2 15.89256 0.00028 0.00000 0.01865 0.01866 15.91122 R3 1.82581 -0.00235 0.00000 -0.00479 -0.00478 1.82103 R4 1.82104 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82475 -0.00015 0.00000 0.00004 0.00004 1.82479 A2 2.15089 0.00039 0.00000 -0.01090 -0.01089 2.14000 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017504 0.001800 NO RMS Displacement 0.009635 0.001200 NO Predicted change in Energy=-6.107912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079214 -0.000000 -4.500086 2 8 0 -0.243657 -0.000000 4.474407 3 1 0 0.528453 0.000000 3.897811 4 1 0 -0.995764 0.000000 3.871951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.976000 0.000000 3 H 8.419854 0.963648 0.000000 4 H 8.422059 0.963648 1.524436 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5630284 0.5351464 0.5344837 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2877781665 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2872003510 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003534 -0.000000 -0.000666 Rot= 1.000000 -0.000000 0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766727433 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006478 0.000000000 0.000349119 2 8 0.000003791 0.000000000 -0.000348715 3 1 0.000002314 -0.000000000 -0.000000732 4 1 0.000000372 -0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349119 RMS 0.000142463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270616 RMS 0.000116215 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6382D-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 0.12037 R2 -0.05632 0.07669 R3 0.25115 -0.11967 0.92960 R4 -0.03604 0.01940 0.02192 0.56125 A1 0.00700 -0.00597 0.04778 -0.00243 0.16142 A2 -0.17383 0.15114 -0.40176 0.02240 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38929 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01514 0.15878 0.56107 1.14774 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001507 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 16.96218 -0.00027 -0.00000 0.00000 0.00000 16.96218 R2 15.91122 -0.00008 0.00001 0.00002 0.00003 15.91125 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 1.82479 0.00000 0.00000 -0.00000 -0.00000 1.82479 A2 2.14000 -0.00011 -0.00001 -0.00001 -0.00002 2.13998 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=-7.023905D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.976 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4199 -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) 104.5528 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.613 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989070 RMS(Int)= 0.00474945 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00474938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474938 Iteration 1 RMS(Cart)= 0.00223212 RMS(Int)= 0.00107268 Iteration 2 RMS(Cart)= 0.00050415 RMS(Int)= 0.00116272 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120546 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121608 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121852 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121908 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077213 -0.000000 -4.510180 2 8 0 -0.240827 -0.000000 4.478331 3 1 0 0.527137 0.000000 3.892047 4 1 0 -0.999279 -0.000000 3.883883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.990000 0.000000 3 H 8.423934 0.966177 0.000000 4 H 8.444554 0.963649 1.526438 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4791201 0.5334787 0.5328184 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2599696367 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2593918601 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003722 0.000000 -0.009391 Rot= 1.000000 0.000000 -0.000021 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766712100 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007162 0.000000000 0.000347345 2 8 0.002011163 0.000000000 -0.001750647 3 1 -0.002046306 -0.000000000 0.001471960 4 1 0.000042304 -0.000000000 -0.000068659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046306 RMS 0.001064220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346579 RMS 0.000937182 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 0.12037 R2 -0.05632 0.07669 R3 0.25115 -0.11967 0.92960 R4 -0.03604 0.01940 0.02192 0.56125 A1 0.00700 -0.00597 0.04778 -0.00243 0.16142 A2 -0.17383 0.15114 -0.40176 0.02240 -0.01717 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38929 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01522 0.15879 0.56107 1.14951 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22195398D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00964749 RMS(Int)= 0.00005675 Iteration 2 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 16.98864 -0.00063 0.00000 0.00000 -0.00000 16.98864 R2 15.91893 0.00028 0.00000 0.01866 0.01866 15.93759 R3 1.82581 -0.00235 0.00000 -0.00479 -0.00478 1.82103 R4 1.82103 0.00001 0.00000 -0.00001 -0.00001 1.82103 A1 1.82479 -0.00015 0.00000 0.00004 0.00004 1.82483 A2 2.15103 0.00039 0.00000 -0.01091 -0.01090 2.14014 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017511 0.001800 NO RMS Displacement 0.009639 0.001200 NO Predicted change in Energy=-6.107899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.079017 -0.000000 -4.510594 2 8 0 -0.243720 0.000000 4.477897 3 1 0 0.528397 0.000000 3.901314 4 1 0 -0.995842 -0.000000 3.875465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 8.990000 0.000000 3 H 8.433809 0.963646 0.000000 4 H 8.436026 0.963646 1.524458 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5503000 0.5334696 0.5328109 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2717700183 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2711922429 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003533 0.000000 -0.000666 Rot= 1.000000 0.000000 0.000021 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766718221 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006434 -0.000000000 0.000347198 2 8 0.000003744 -0.000000000 -0.000346791 3 1 0.000002321 0.000000000 -0.000000734 4 1 0.000000368 0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347198 RMS 0.000141678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269128 RMS 0.000115576 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6400D-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 0.12040 R2 -0.05634 0.07670 R3 0.25125 -0.11973 0.92996 R4 -0.03604 0.01940 0.02191 0.56125 A1 0.00701 -0.00598 0.04780 -0.00243 0.16142 A2 -0.17387 0.15116 -0.40193 0.02240 -0.01718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38935 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01514 0.15878 0.56107 1.14818 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001507 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 16.98864 -0.00027 -0.00000 0.00000 0.00000 16.98864 R2 15.93759 -0.00008 0.00001 0.00002 0.00003 15.93762 R3 1.82103 -0.00005 -0.00000 0.00000 -0.00000 1.82102 R4 1.82103 -0.00000 -0.00000 -0.00000 -0.00000 1.82103 A1 1.82483 0.00000 0.00000 -0.00000 -0.00000 1.82483 A2 2.14014 -0.00011 -0.00001 -0.00001 -0.00002 2.14012 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=-6.986712D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 8.99 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4338 -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) 104.5553 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6207 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989110 RMS(Int)= 0.00474942 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00474936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474936 Iteration 1 RMS(Cart)= 0.00223219 RMS(Int)= 0.00107266 Iteration 2 RMS(Cart)= 0.00050416 RMS(Int)= 0.00116270 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120544 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121606 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121850 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121906 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077018 -0.000000 -4.520687 2 8 0 -0.240888 0.000000 4.481822 3 1 0 0.527082 0.000000 3.895550 4 1 0 -0.999357 -0.000000 3.887397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.004000 0.000000 3 H 8.437889 0.966174 0.000000 4 H 8.458522 0.963647 1.526461 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4665023 0.5318097 0.5311535 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2440117088 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2434339719 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003721 0.000000 -0.009391 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766702939 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007118 -0.000000000 0.000345433 2 8 0.002011181 -0.000000000 -0.001748651 3 1 -0.002046324 0.000000000 0.001471927 4 1 0.000042262 0.000000000 -0.000068710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046324 RMS 0.001063897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346308 RMS 0.000936998 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 0.12040 R2 -0.05634 0.07670 R3 0.25125 -0.11973 0.92996 R4 -0.03604 0.01940 0.02191 0.56125 A1 0.00701 -0.00598 0.04780 -0.00243 0.16142 A2 -0.17387 0.15116 -0.40193 0.02240 -0.01718 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38935 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01522 0.15879 0.56107 1.14996 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22193769D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965082 RMS(Int)= 0.00005680 Iteration 2 RMS(Cart)= 0.00005454 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.01509 -0.00063 0.00000 0.00000 -0.00000 17.01509 R2 15.94530 0.00028 0.00000 0.01866 0.01867 15.96397 R3 1.82581 -0.00235 0.00000 -0.00479 -0.00478 1.82102 R4 1.82103 0.00001 0.00000 -0.00001 -0.00001 1.82102 A1 1.82483 -0.00015 0.00000 0.00004 0.00004 1.82488 A2 2.15117 0.00039 0.00000 -0.01091 -0.01090 2.14027 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017517 0.001800 NO RMS Displacement 0.009642 0.001200 NO Predicted change in Energy=-6.107826D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078820 -0.000000 -4.521101 2 8 0 -0.243784 -0.000000 4.481388 3 1 0 0.528342 0.000000 3.904819 4 1 0 -0.995920 -0.000000 3.878976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.004000 0.000000 3 H 8.447767 0.963643 0.000000 4 H 8.449992 0.963644 1.524481 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5376242 0.5318006 0.5311460 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2558122222 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2552344866 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003533 -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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766709059 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006390 0.000000000 0.000345286 2 8 0.000003712 0.000000000 -0.000344883 3 1 0.000002313 -0.000000000 -0.000000730 4 1 0.000000365 -0.000000000 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345286 RMS 0.000140898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267647 RMS 0.000114940 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6418D-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 0.12042 R2 -0.05636 0.07671 R3 0.25135 -0.11980 0.93032 R4 -0.03604 0.01940 0.02190 0.56125 A1 0.00701 -0.00598 0.04782 -0.00243 0.16142 A2 -0.17391 0.15119 -0.40210 0.02241 -0.01719 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38941 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01513 0.15878 0.56107 1.14862 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001506 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 17.01509 -0.00027 -0.00000 0.00000 0.00000 17.01509 R2 15.96397 -0.00008 0.00001 0.00002 0.00003 15.96399 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 1.82488 0.00000 0.00000 -0.00000 0.00000 1.82488 A2 2.14027 -0.00011 -0.00001 -0.00001 -0.00002 2.14025 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=-6.954181D-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) 8.4478 -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) 104.5578 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6282 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989151 RMS(Int)= 0.00474939 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00474933 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474933 Iteration 1 RMS(Cart)= 0.00223226 RMS(Int)= 0.00107264 Iteration 2 RMS(Cart)= 0.00050416 RMS(Int)= 0.00116268 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120541 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121603 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121848 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121903 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076824 -0.000000 -4.531194 2 8 0 -0.240951 0.000000 4.485312 3 1 0 0.527027 -0.000000 3.899054 4 1 0 -0.999434 -0.000000 3.890910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.018000 0.000000 3 H 8.451847 0.966172 0.000000 4 H 8.472487 0.963645 1.526483 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4539281 0.5301485 0.5294963 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2281039884 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2275262907 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003720 0.000000 -0.009391 Rot= 1.000000 0.000000 -0.000021 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766693827 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007075 -0.000000000 0.000343532 2 8 0.002011201 -0.000000000 -0.001746654 3 1 -0.002046346 0.000000000 0.001471883 4 1 0.000042220 0.000000000 -0.000068761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046346 RMS 0.001063574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002346038 RMS 0.000936814 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 0.12042 R2 -0.05636 0.07671 R3 0.25135 -0.11980 0.93032 R4 -0.03604 0.01940 0.02190 0.56125 A1 0.00701 -0.00598 0.04782 -0.00243 0.16142 A2 -0.17391 0.15119 -0.40210 0.02241 -0.01719 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38941 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01521 0.15879 0.56107 1.15039 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22190920D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965403 RMS(Int)= 0.00005684 Iteration 2 RMS(Cart)= 0.00005458 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.04155 -0.00062 0.00000 0.00000 -0.00000 17.04155 R2 15.97168 0.00028 0.00000 0.01866 0.01867 15.99035 R3 1.82580 -0.00235 0.00000 -0.00479 -0.00478 1.82102 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82102 A1 1.82488 -0.00015 0.00000 0.00004 0.00004 1.82492 A2 2.15130 0.00039 0.00000 -0.01091 -0.01090 2.14039 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017523 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-6.107692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078624 -0.000000 -4.531608 2 8 0 -0.243848 0.000000 4.484878 3 1 0 0.528287 0.000000 3.908327 4 1 0 -0.995997 -0.000000 3.882485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.018000 0.000000 3 H 8.461728 0.963641 0.000000 4 H 8.463955 0.963642 1.524503 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5250067 0.5301394 0.5294889 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2399045565 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2393268601 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003533 -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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766699948 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006347 -0.000000000 0.000343385 2 8 0.000003690 -0.000000000 -0.000342990 3 1 0.000002294 0.000000000 -0.000000721 4 1 0.000000363 0.000000000 0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343385 RMS 0.000140124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266176 RMS 0.000114308 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6435D-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 0.12044 R2 -0.05637 0.07672 R3 0.25145 -0.11986 0.93067 R4 -0.03604 0.01941 0.02190 0.56125 A1 0.00702 -0.00598 0.04783 -0.00243 0.16142 A2 -0.17394 0.15122 -0.40227 0.02241 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38946 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01513 0.15878 0.56107 1.14905 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00001502 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 17.04155 -0.00027 -0.00000 0.00000 0.00000 17.04155 R2 15.99035 -0.00008 0.00001 0.00002 0.00003 15.99038 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 1.82492 0.00000 0.00000 -0.00000 0.00000 1.82492 A2 2.14039 -0.00011 -0.00001 -0.00001 -0.00002 2.14038 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=-6.925374D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.018 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4617 -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) 104.5603 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6356 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989192 RMS(Int)= 0.00474936 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00474929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474929 Iteration 1 RMS(Cart)= 0.00223232 RMS(Int)= 0.00107262 Iteration 2 RMS(Cart)= 0.00050417 RMS(Int)= 0.00116266 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120539 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121600 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121845 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121901 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076631 -0.000000 -4.541701 2 8 0 -0.241014 0.000000 4.488803 3 1 0 0.526973 0.000000 3.902561 4 1 0 -0.999510 -0.000000 3.894419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.032000 0.000000 3 H 8.465808 0.966170 0.000000 4 H 8.486450 0.963643 1.526505 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4414028 0.5284950 0.5278469 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2122462417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2116685828 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003718 -0.000000 -0.009391 Rot= 1.000000 -0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766684766 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000007033 -0.000000000 0.000341644 2 8 0.002011222 -0.000000000 -0.001744658 3 1 -0.002046369 0.000000000 0.001471828 4 1 0.000042180 0.000000000 -0.000068814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046369 RMS 0.001063251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345766 RMS 0.000936630 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 0.12044 R2 -0.05637 0.07672 R3 0.25145 -0.11986 0.93067 R4 -0.03604 0.01941 0.02190 0.56125 A1 0.00702 -0.00598 0.04783 -0.00243 0.16142 A2 -0.17394 0.15122 -0.40227 0.02241 -0.01720 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38946 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01521 0.15879 0.56107 1.15082 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22186839D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965710 RMS(Int)= 0.00005688 Iteration 2 RMS(Cart)= 0.00005462 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Iteration 1 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.06801 -0.00062 0.00000 0.00000 -0.00000 17.06801 R2 15.99806 0.00028 0.00000 0.01867 0.01868 16.01673 R3 1.82580 -0.00235 0.00000 -0.00479 -0.00478 1.82101 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82492 -0.00015 0.00000 0.00004 0.00004 1.82496 A2 2.15143 0.00039 0.00000 -0.01092 -0.01091 2.14052 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017529 0.001800 NO RMS Displacement 0.009648 0.001200 NO Predicted change in Energy=-6.107496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078428 -0.000000 -4.542115 2 8 0 -0.243914 0.000000 4.488369 3 1 0 0.528233 0.000000 3.911837 4 1 0 -0.996073 -0.000000 3.885991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.032000 0.000000 3 H 8.475691 0.963639 0.000000 4 H 8.477915 0.963639 1.524525 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.5124520 0.5284860 0.5278395 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2240467941 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2234691365 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003533 -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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766690887 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006304 -0.000000000 0.000341497 2 8 0.000003675 -0.000000000 -0.000341114 3 1 0.000002268 0.000000000 -0.000000709 4 1 0.000000361 0.000000000 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341497 RMS 0.000139355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264715 RMS 0.000113680 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6451D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12046 R2 -0.05639 0.07673 R3 0.25154 -0.11991 0.93101 R4 -0.03604 0.01941 0.02189 0.56125 A1 0.00702 -0.00598 0.04785 -0.00243 0.16142 A2 -0.17397 0.15124 -0.40243 0.02241 -0.01721 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38951 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15878 0.56107 1.14946 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001497 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 17.06801 -0.00026 -0.00000 0.00000 0.00000 17.06801 R2 16.01673 -0.00008 0.00001 0.00002 0.00003 16.01676 R3 1.82101 -0.00004 -0.00000 0.00000 -0.00000 1.82101 R4 1.82101 -0.00000 -0.00000 -0.00000 -0.00000 1.82101 A1 1.82496 0.00000 0.00000 -0.00000 0.00000 1.82496 A2 2.14052 -0.00011 -0.00001 -0.00001 -0.00002 2.14050 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=-6.899908D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.032 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4757 -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) 104.5627 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6427 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989234 RMS(Int)= 0.00474933 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00474926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474926 Iteration 1 RMS(Cart)= 0.00223238 RMS(Int)= 0.00107259 Iteration 2 RMS(Cart)= 0.00050418 RMS(Int)= 0.00116263 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120536 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121597 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121842 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121898 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076438 -0.000000 -4.552208 2 8 0 -0.241079 0.000000 4.492293 3 1 0 0.526920 0.000000 3.906070 4 1 0 -0.999586 -0.000000 3.897927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.046000 0.000000 3 H 8.479771 0.966168 0.000000 4 H 8.500411 0.963641 1.526527 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4289307 0.5268493 0.5262052 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1964382344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1958606138 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003717 0.000000 -0.009391 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766675755 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006991 -0.000000000 0.000339770 2 8 0.002011244 -0.000000000 -0.001742666 3 1 -0.002046392 0.000000000 0.001471762 4 1 0.000042139 0.000000000 -0.000068867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046392 RMS 0.001062928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345493 RMS 0.000936446 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 0.12046 R2 -0.05639 0.07673 R3 0.25154 -0.11991 0.93101 R4 -0.03604 0.01941 0.02189 0.56125 A1 0.00702 -0.00598 0.04785 -0.00243 0.16142 A2 -0.17397 0.15124 -0.40243 0.02241 -0.01721 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38951 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15879 0.56107 1.15124 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22181521D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966001 RMS(Int)= 0.00005692 Iteration 2 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.09446 -0.00062 0.00000 0.00000 -0.00000 17.09446 R2 16.02444 0.00028 0.00000 0.01867 0.01868 16.04312 R3 1.82579 -0.00235 0.00000 -0.00479 -0.00478 1.82101 R4 1.82102 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82497 -0.00015 0.00000 0.00004 0.00004 1.82501 A2 2.15155 0.00039 0.00000 -0.01092 -0.01091 2.14064 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017534 0.001800 NO RMS Displacement 0.009651 0.001200 NO Predicted change in Energy=-6.107238D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078233 -0.000000 -4.552622 2 8 0 -0.243981 0.000000 4.491859 3 1 0 0.528180 0.000000 3.915349 4 1 0 -0.996148 -0.000000 3.889496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.046000 0.000000 3 H 8.489656 0.963637 0.000000 4 H 8.491874 0.963637 1.524547 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4999632 0.5268403 0.5261978 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.2082387008 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.2076610814 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003533 -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=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766681875 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006262 -0.000000000 0.000339624 2 8 0.000003668 -0.000000000 -0.000339254 3 1 0.000002235 0.000000000 -0.000000694 4 1 0.000000360 0.000000000 0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339624 RMS 0.000138593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263266 RMS 0.000113058 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6466D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12048 R2 -0.05640 0.07674 R3 0.25163 -0.11997 0.93134 R4 -0.03604 0.01941 0.02189 0.56125 A1 0.00703 -0.00599 0.04787 -0.00243 0.16142 A2 -0.17401 0.15127 -0.40258 0.02241 -0.01722 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38956 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01512 0.15878 0.56107 1.14986 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001490 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 17.09446 -0.00026 -0.00000 0.00000 0.00000 17.09446 R2 16.04312 -0.00008 0.00001 0.00002 0.00003 16.04315 R3 1.82101 -0.00004 -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 1.82501 A2 2.14064 -0.00011 -0.00001 -0.00001 -0.00002 2.14062 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=-6.877589D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.046 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.4897 -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) 104.5652 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6497 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989275 RMS(Int)= 0.00474929 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00474922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474922 Iteration 1 RMS(Cart)= 0.00223244 RMS(Int)= 0.00107257 Iteration 2 RMS(Cart)= 0.00050418 RMS(Int)= 0.00116260 Iteration 3 RMS(Cart)= 0.00011392 RMS(Int)= 0.00120533 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121594 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121839 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121894 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076245 -0.000000 -4.562715 2 8 0 -0.241144 0.000000 4.495784 3 1 0 0.526867 0.000000 3.909581 4 1 0 -0.999660 -0.000000 3.901433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.060000 0.000000 3 H 8.493736 0.966166 0.000000 4 H 8.514370 0.963639 1.526549 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4165146 0.5252112 0.5245711 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1806797196 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1801021369 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003716 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766666794 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006951 -0.000000000 0.000337914 2 8 0.002011266 -0.000000000 -0.001740680 3 1 -0.002046415 0.000000000 0.001471686 4 1 0.000042100 0.000000000 -0.000068920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046415 RMS 0.001062606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345219 RMS 0.000936263 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 0.12048 R2 -0.05640 0.07674 R3 0.25163 -0.11997 0.93134 R4 -0.03604 0.01941 0.02189 0.56125 A1 0.00703 -0.00599 0.04787 -0.00243 0.16142 A2 -0.17401 0.15127 -0.40258 0.02241 -0.01722 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38956 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01520 0.15879 0.56107 1.15163 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22175069D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966274 RMS(Int)= 0.00005696 Iteration 2 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.12092 -0.00062 0.00000 0.00000 -0.00000 17.12092 R2 16.05083 0.00028 0.00000 0.01868 0.01868 16.06952 R3 1.82579 -0.00235 0.00000 -0.00479 -0.00478 1.82101 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82101 A1 1.82501 -0.00015 0.00000 0.00004 0.00004 1.82505 A2 2.15167 0.00039 0.00000 -0.01092 -0.01091 2.14076 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017539 0.001800 NO RMS Displacement 0.009654 0.001200 NO Predicted change in Energy=-6.106924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.078038 -0.000000 -4.563129 2 8 0 -0.244048 0.000000 4.495350 3 1 0 0.528127 0.000000 3.918862 4 1 0 -0.996223 -0.000000 3.892999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.060000 0.000000 3 H 8.503623 0.963635 0.000000 4 H 8.505831 0.963635 1.524569 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4875430 0.5252022 0.5245637 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1924800386 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1919024571 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003532 -0.000000 -0.000664 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766672913 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006221 -0.000000000 0.000337768 2 8 0.000003667 -0.000000000 -0.000337414 3 1 0.000002195 0.000000000 -0.000000677 4 1 0.000000359 0.000000000 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337768 RMS 0.000137839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261830 RMS 0.000112440 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6481D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12050 R2 -0.05642 0.07675 R3 0.25172 -0.12002 0.93165 R4 -0.03604 0.01941 0.02188 0.56125 A1 0.00703 -0.00599 0.04788 -0.00243 0.16142 A2 -0.17404 0.15129 -0.40272 0.02241 -0.01722 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38961 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01511 0.15878 0.56107 1.15023 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001480 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 17.12092 -0.00026 -0.00000 0.00000 0.00000 17.12092 R2 16.06952 -0.00008 0.00001 0.00002 0.00003 16.06955 R3 1.82101 -0.00004 -0.00000 0.00000 -0.00000 1.82100 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 2.14076 -0.00011 -0.00001 -0.00001 -0.00002 2.14074 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=-6.858190D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.06 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5036 -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) 122.6565 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989316 RMS(Int)= 0.00474924 Iteration 2 RMS(Cart)= 0.00002456 RMS(Int)= 0.00474918 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474918 Iteration 1 RMS(Cart)= 0.00223250 RMS(Int)= 0.00107254 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116257 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120529 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121591 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121835 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121891 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076053 -0.000000 -4.573222 2 8 0 -0.241210 0.000000 4.499274 3 1 0 0.526815 0.000000 3.913093 4 1 0 -0.999734 -0.000000 3.904937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.074000 0.000000 3 H 8.507703 0.966163 0.000000 4 H 8.528327 0.963636 1.526571 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.4041578 0.5235808 0.5229446 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1649704569 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1643929116 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003715 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766657881 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006911 -0.000000000 0.000336076 2 8 0.002011288 -0.000000000 -0.001738704 3 1 -0.002046439 0.000000000 0.001471601 4 1 0.000042062 0.000000000 -0.000068973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046439 RMS 0.001062286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344945 RMS 0.000936080 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 0.12050 R2 -0.05642 0.07675 R3 0.25172 -0.12002 0.93165 R4 -0.03604 0.01941 0.02188 0.56125 A1 0.00703 -0.00599 0.04788 -0.00243 0.16142 A2 -0.17404 0.15129 -0.40272 0.02241 -0.01722 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38961 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01519 0.15879 0.56108 1.15201 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22167558D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966528 RMS(Int)= 0.00005699 Iteration 2 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.14737 -0.00062 0.00000 0.00000 -0.00000 17.14737 R2 16.07723 0.00028 0.00000 0.01868 0.01869 16.09592 R3 1.82578 -0.00234 0.00000 -0.00479 -0.00478 1.82100 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82100 A1 1.82505 -0.00015 0.00000 0.00004 0.00004 1.82509 A2 2.15179 0.00039 0.00000 -0.01093 -0.01092 2.14087 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.017544 0.001800 NO RMS Displacement 0.009656 0.001200 NO Predicted change in Energy=-6.106557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077843 -0.000000 -4.573636 2 8 0 -0.244117 0.000000 4.498840 3 1 0 0.528075 0.000000 3.922377 4 1 0 -0.996297 -0.000000 3.896500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.074000 0.000000 3 H 8.517592 0.963633 0.000000 4 H 8.519786 0.963633 1.524591 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4751935 0.5235718 0.5229373 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1767705710 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1761930269 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003532 -0.000000 -0.000664 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766664000 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006181 -0.000000000 0.000335931 2 8 0.000003673 -0.000000000 -0.000335596 3 1 0.000002150 0.000000000 -0.000000658 4 1 0.000000358 0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335931 RMS 0.000137092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260408 RMS 0.000111830 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6493D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12052 R2 -0.05643 0.07676 R3 0.25180 -0.12007 0.93195 R4 -0.03605 0.01941 0.02188 0.56125 A1 0.00704 -0.00599 0.04790 -0.00243 0.16142 A2 -0.17407 0.15131 -0.40286 0.02241 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38966 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01511 0.15878 0.56107 1.15059 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001469 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 17.14737 -0.00026 -0.00000 0.00000 0.00000 17.14737 R2 16.09592 -0.00008 0.00001 0.00002 0.00003 16.09594 R3 1.82100 -0.00004 -0.00000 0.00000 -0.00000 1.82100 R4 1.82100 -0.00000 -0.00000 -0.00000 -0.00000 1.82100 A1 1.82509 0.00000 0.00000 -0.00000 0.00000 1.82509 A2 2.14087 -0.00011 -0.00001 -0.00001 -0.00002 2.14086 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 0.000015 0.001200 YES Predicted change in Energy=-6.841349D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.074 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5176 -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) 104.5701 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6631 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989357 RMS(Int)= 0.00474920 Iteration 2 RMS(Cart)= 0.00002457 RMS(Int)= 0.00474913 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474913 Iteration 1 RMS(Cart)= 0.00223255 RMS(Int)= 0.00107251 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116253 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120526 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121587 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121832 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121887 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075861 -0.000000 -4.583729 2 8 0 -0.241277 0.000000 4.502765 3 1 0 0.526764 -0.000000 3.916608 4 1 0 -0.999807 -0.000000 3.908439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.088000 0.000000 3 H 8.521672 0.966161 0.000000 4 H 8.542283 0.963634 1.526593 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3918635 0.5219579 0.5213257 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1493102075 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1487326992 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003714 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766649016 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006872 -0.000000000 0.000334258 2 8 0.002011312 -0.000000000 -0.001736740 3 1 -0.002046464 0.000000000 0.001471508 4 1 0.000042024 0.000000000 -0.000069026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046464 RMS 0.001061967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344671 RMS 0.000935899 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 0.12052 R2 -0.05643 0.07676 R3 0.25180 -0.12007 0.93195 R4 -0.03605 0.01941 0.02188 0.56125 A1 0.00704 -0.00599 0.04790 -0.00243 0.16142 A2 -0.17407 0.15131 -0.40286 0.02241 -0.01723 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38966 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01519 0.15879 0.56108 1.15237 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22159083D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966761 RMS(Int)= 0.00005702 Iteration 2 RMS(Cart)= 0.00005477 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.17383 -0.00062 0.00000 0.00000 -0.00000 17.17383 R2 16.10363 0.00028 0.00000 0.01868 0.01869 16.12232 R3 1.82578 -0.00234 0.00000 -0.00479 -0.00478 1.82100 R4 1.82101 0.00001 0.00000 -0.00001 -0.00001 1.82100 A1 1.82509 -0.00015 0.00000 0.00004 0.00004 1.82513 A2 2.15191 0.00039 0.00000 -0.01093 -0.01092 2.14099 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017549 0.001800 NO RMS Displacement 0.009659 0.001200 NO Predicted change in Energy=-6.106141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077649 -0.000000 -4.584143 2 8 0 -0.244185 0.000000 4.502331 3 1 0 0.528023 0.000000 3.925894 4 1 0 -0.996370 -0.000000 3.900000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.088000 0.000000 3 H 8.531563 0.963631 0.000000 4 H 8.533740 0.963631 1.524612 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4629173 0.5219490 0.5213184 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1611100651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1605325579 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003531 -0.000000 -0.000664 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766655135 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006142 -0.000000000 0.000334115 2 8 0.000003684 -0.000000000 -0.000333800 3 1 0.000002099 0.000000000 -0.000000636 4 1 0.000000358 0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334115 RMS 0.000136355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259003 RMS 0.000111226 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6505D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12054 R2 -0.05644 0.07676 R3 0.25187 -0.12011 0.93223 R4 -0.03605 0.01941 0.02187 0.56125 A1 0.00704 -0.00599 0.04791 -0.00243 0.16142 A2 -0.17409 0.15133 -0.40299 0.02242 -0.01724 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38970 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01511 0.15878 0.56107 1.15093 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001456 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 17.17383 -0.00026 -0.00000 0.00000 0.00000 17.17383 R2 16.12232 -0.00007 0.00001 0.00002 0.00003 16.12234 R3 1.82100 -0.00004 -0.00000 0.00000 -0.00000 1.82100 R4 1.82100 -0.00000 -0.00000 -0.00000 -0.00000 1.82100 A1 1.82513 0.00000 0.00000 -0.00000 0.00000 1.82513 A2 2.14099 -0.00011 -0.00001 -0.00001 -0.00002 2.14097 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=-6.826579D-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) 8.5316 -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) 104.5725 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6696 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989399 RMS(Int)= 0.00474915 Iteration 2 RMS(Cart)= 0.00002457 RMS(Int)= 0.00474909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474909 Iteration 1 RMS(Cart)= 0.00223260 RMS(Int)= 0.00107248 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116250 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120522 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121583 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121828 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121883 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075669 -0.000000 -4.594236 2 8 0 -0.241345 0.000000 4.506256 3 1 0 0.526712 -0.000000 3.920123 4 1 0 -0.999880 -0.000000 3.911939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.102000 0.000000 3 H 8.535642 0.966159 0.000000 4 H 8.556237 0.963632 1.526615 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3796351 0.5203426 0.5197142 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1336987334 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1331212616 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003712 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766640200 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006834 -0.000000000 0.000332463 2 8 0.002011336 -0.000000000 -0.001734790 3 1 -0.002046489 0.000000000 0.001471407 4 1 0.000041987 0.000000000 -0.000069080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046489 RMS 0.001061651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344399 RMS 0.000935719 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 0.12054 R2 -0.05644 0.07676 R3 0.25187 -0.12011 0.93223 R4 -0.03605 0.01941 0.02187 0.56125 A1 0.00704 -0.00599 0.04791 -0.00243 0.16142 A2 -0.17409 0.15133 -0.40299 0.02242 -0.01724 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38970 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15879 0.56108 1.15270 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22149752D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00966973 RMS(Int)= 0.00005705 Iteration 2 RMS(Cart)= 0.00005480 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.20029 -0.00062 0.00000 0.00000 -0.00000 17.20029 R2 16.13003 0.00028 0.00000 0.01869 0.01869 16.14872 R3 1.82578 -0.00234 0.00000 -0.00479 -0.00478 1.82100 R4 1.82100 0.00001 0.00000 -0.00001 -0.00001 1.82100 A1 1.82514 -0.00015 0.00000 0.00004 0.00004 1.82518 A2 2.15202 0.00039 0.00000 -0.01093 -0.01092 2.14110 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017553 0.001800 NO RMS Displacement 0.009661 0.001200 NO Predicted change in Energy=-6.105683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077455 -0.000000 -4.594649 2 8 0 -0.244255 0.000000 4.505822 3 1 0 0.527971 0.000000 3.929412 4 1 0 -0.996443 -0.000000 3.903498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.102000 0.000000 3 H 8.545535 0.963629 0.000000 4 H 8.547693 0.963629 1.524634 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4507167 0.5203338 0.5197070 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1454982908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1449208202 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003531 -0.000000 -0.000664 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766646318 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006103 -0.000000000 0.000332321 2 8 0.000003701 -0.000000000 -0.000332029 3 1 0.000002044 0.000000000 -0.000000613 4 1 0.000000358 0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332321 RMS 0.000135627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257615 RMS 0.000110629 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6515D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12055 R2 -0.05645 0.07677 R3 0.25194 -0.12016 0.93249 R4 -0.03605 0.01941 0.02186 0.56125 A1 0.00705 -0.00600 0.04792 -0.00243 0.16142 A2 -0.17412 0.15135 -0.40310 0.02242 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38974 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56107 1.15123 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00048. Iteration 1 RMS(Cart)= 0.00001441 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 17.20029 -0.00026 -0.00000 0.00000 0.00000 17.20029 R2 16.14872 -0.00007 0.00001 0.00002 0.00003 16.14875 R3 1.82100 -0.00004 -0.00000 0.00000 -0.00000 1.82099 R4 1.82100 -0.00000 -0.00000 -0.00000 -0.00000 1.82099 A1 1.82518 0.00000 0.00000 -0.00000 0.00000 1.82518 A2 2.14110 -0.00011 -0.00001 -0.00001 -0.00002 2.14108 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=-6.813325D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.102 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5455 -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) 104.5749 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.676 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989440 RMS(Int)= 0.00474911 Iteration 2 RMS(Cart)= 0.00002458 RMS(Int)= 0.00474904 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474904 Iteration 1 RMS(Cart)= 0.00223265 RMS(Int)= 0.00107245 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116246 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120518 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121579 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121824 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121879 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075478 -0.000000 -4.604743 2 8 0 -0.241413 0.000000 4.509746 3 1 0 0.526661 0.000000 3.923640 4 1 0 -0.999952 -0.000000 3.915439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.116000 0.000000 3 H 8.549614 0.966157 0.000000 4 H 8.570190 0.963630 1.526636 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3674762 0.5187348 0.5181103 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1181357998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1175583642 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003711 -0.000000 -0.009392 Rot= 1.000000 -0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766631430 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006797 -0.000000000 0.000330691 2 8 0.002011361 -0.000000000 -0.001732859 3 1 -0.002046515 0.000000000 0.001471301 4 1 0.000041951 0.000000000 -0.000069133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046515 RMS 0.001061338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002344129 RMS 0.000935541 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 0.12055 R2 -0.05645 0.07677 R3 0.25194 -0.12016 0.93249 R4 -0.03605 0.01941 0.02186 0.56125 A1 0.00705 -0.00600 0.04792 -0.00243 0.16142 A2 -0.17412 0.15135 -0.40310 0.02242 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38974 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15301 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22139672D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967162 RMS(Int)= 0.00005708 Iteration 2 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.22674 -0.00061 0.00000 0.00000 -0.00000 17.22674 R2 16.15643 0.00028 0.00000 0.01869 0.01870 16.17512 R3 1.82577 -0.00234 0.00000 -0.00478 -0.00478 1.82099 R4 1.82100 0.00001 0.00000 -0.00001 -0.00001 1.82099 A1 1.82518 -0.00015 0.00000 0.00004 0.00004 1.82522 A2 2.15213 0.00039 0.00000 -0.01093 -0.01092 2.14121 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017556 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.105187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077261 -0.000000 -4.605156 2 8 0 -0.244325 0.000000 4.509313 3 1 0 0.527919 0.000000 3.932930 4 1 0 -0.996515 -0.000000 3.906995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.116000 0.000000 3 H 8.559508 0.963627 0.000000 4 H 8.561644 0.963627 1.524655 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4385942 0.5187260 0.5181030 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1299350211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1293575866 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003530 -0.000000 -0.000664 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766637548 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006066 -0.000000000 0.000330550 2 8 0.000003722 -0.000000000 -0.000330282 3 1 0.000001985 0.000000000 -0.000000588 4 1 0.000000359 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330550 RMS 0.000134909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256245 RMS 0.000110040 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= -6.12D-06 DEPred=-6.11D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6524D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12057 R2 -0.05646 0.07678 R3 0.25201 -0.12019 0.93273 R4 -0.03605 0.01941 0.02186 0.56125 A1 0.00705 -0.00600 0.04793 -0.00243 0.16142 A2 -0.17414 0.15137 -0.40321 0.02242 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38977 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56107 1.15152 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001426 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 17.22674 -0.00026 -0.00000 0.00000 0.00000 17.22674 R2 16.17512 -0.00007 0.00001 0.00002 0.00003 16.17515 R3 1.82099 -0.00004 -0.00000 0.00000 -0.00000 1.82099 R4 1.82099 -0.00000 -0.00000 -0.00000 -0.00000 1.82099 A1 1.82522 0.00000 0.00000 -0.00000 0.00000 1.82522 A2 2.14121 -0.00011 -0.00001 -0.00001 -0.00002 2.14119 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=-6.800964D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.116 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5595 -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) 104.5773 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6823 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989481 RMS(Int)= 0.00474906 Iteration 2 RMS(Cart)= 0.00002458 RMS(Int)= 0.00474899 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474899 Iteration 1 RMS(Cart)= 0.00223270 RMS(Int)= 0.00107241 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116243 Iteration 3 RMS(Cart)= 0.00011391 RMS(Int)= 0.00120514 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121575 Iteration 5 RMS(Cart)= 0.00000582 RMS(Int)= 0.00121820 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121875 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075287 -0.000000 -4.615250 2 8 0 -0.241482 0.000000 4.513237 3 1 0 0.526611 0.000000 3.927158 4 1 0 -1.000024 -0.000000 3.918937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.130000 0.000000 3 H 8.563586 0.966155 0.000000 4 H 8.584142 0.963628 1.526657 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3553907 0.5171344 0.5165137 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1026211797 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1020437798 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003710 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766622707 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006761 -0.000000000 0.000328944 2 8 0.002011387 -0.000000000 -0.001730946 3 1 -0.002046540 0.000000000 0.001471189 4 1 0.000041915 0.000000000 -0.000069187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046540 RMS 0.001061028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343860 RMS 0.000935364 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 0.12057 R2 -0.05646 0.07678 R3 0.25201 -0.12019 0.93273 R4 -0.03605 0.01941 0.02186 0.56125 A1 0.00705 -0.00600 0.04793 -0.00243 0.16142 A2 -0.17414 0.15137 -0.40321 0.02242 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38977 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15330 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22128905D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967329 RMS(Int)= 0.00005711 Iteration 2 RMS(Cart)= 0.00005485 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.25320 -0.00061 0.00000 0.00000 -0.00000 17.25320 R2 16.18283 0.00028 0.00000 0.01869 0.01870 16.20153 R3 1.82577 -0.00234 0.00000 -0.00478 -0.00478 1.82099 R4 1.82099 0.00001 0.00000 -0.00001 -0.00001 1.82099 A1 1.82522 -0.00015 0.00000 0.00004 0.00004 1.82526 A2 2.15224 0.00039 0.00000 -0.01093 -0.01092 2.14132 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017560 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-6.104657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.077068 -0.000000 -4.615663 2 8 0 -0.244395 0.000000 4.512803 3 1 0 0.527868 0.000000 3.936450 4 1 0 -0.996588 -0.000000 3.910492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.130000 0.000000 3 H 8.573481 0.963625 0.000000 4 H 8.575595 0.963625 1.524677 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4265521 0.5171256 0.5165065 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.1144200318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.1138426331 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003529 -0.000000 -0.000663 Rot= 1.000000 -0.000000 0.000022 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766628825 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006030 -0.000000000 0.000328804 2 8 0.000003747 -0.000000000 -0.000328562 3 1 0.000001923 0.000000000 -0.000000562 4 1 0.000000360 0.000000000 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328804 RMS 0.000134201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254895 RMS 0.000109460 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6531D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12058 R2 -0.05647 0.07678 R3 0.25206 -0.12023 0.93295 R4 -0.03605 0.01941 0.02185 0.56125 A1 0.00705 -0.00600 0.04794 -0.00243 0.16142 A2 -0.17416 0.15138 -0.40330 0.02242 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38980 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56107 1.15177 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.25320 -0.00025 -0.00000 0.00000 0.00000 17.25320 R2 16.20153 -0.00007 0.00001 0.00002 0.00003 16.20156 R3 1.82099 -0.00004 -0.00000 0.00000 -0.00000 1.82099 R4 1.82099 -0.00000 -0.00000 -0.00000 -0.00000 1.82099 A1 1.82526 0.00000 0.00000 -0.00000 0.00000 1.82526 A2 2.14132 -0.00011 -0.00001 -0.00001 -0.00002 2.14130 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=-6.788948D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.13 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5735 -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) 104.5797 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6885 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989522 RMS(Int)= 0.00474901 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00474894 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474894 Iteration 1 RMS(Cart)= 0.00223274 RMS(Int)= 0.00107238 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116239 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120510 Iteration 4 RMS(Cart)= 0.00002574 RMS(Int)= 0.00121571 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121815 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121871 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075096 -0.000000 -4.625757 2 8 0 -0.241550 0.000000 4.516728 3 1 0 0.526560 0.000000 3.930676 4 1 0 -1.000096 -0.000000 3.922435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.144000 0.000000 3 H 8.577560 0.966153 0.000000 4 H 8.598093 0.963626 1.526678 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3433814 0.5155414 0.5149245 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0871546381 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0865772735 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003709 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766614031 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006726 -0.000000000 0.000327223 2 8 0.002011412 -0.000000000 -0.001729055 3 1 -0.002046566 0.000000000 0.001471072 4 1 0.000041880 0.000000000 -0.000069240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046566 RMS 0.001060722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343594 RMS 0.000935190 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 0.12058 R2 -0.05647 0.07678 R3 0.25206 -0.12023 0.93295 R4 -0.03605 0.01941 0.02185 0.56125 A1 0.00705 -0.00600 0.04794 -0.00243 0.16142 A2 -0.17416 0.15138 -0.40330 0.02242 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38980 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15355 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22117582D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967472 RMS(Int)= 0.00005713 Iteration 2 RMS(Cart)= 0.00005487 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.27966 -0.00061 0.00000 0.00000 -0.00000 17.27966 R2 16.20924 0.00028 0.00000 0.01869 0.01870 16.22794 R3 1.82576 -0.00234 0.00000 -0.00478 -0.00478 1.82098 R4 1.82099 0.00001 0.00000 -0.00001 -0.00001 1.82098 A1 1.82526 -0.00015 0.00000 0.00004 0.00004 1.82530 A2 2.15235 0.00039 0.00000 -0.01094 -0.01092 2.14143 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017563 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-6.104100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076874 -0.000000 -4.626170 2 8 0 -0.244465 0.000000 4.516294 3 1 0 0.527817 0.000000 3.939970 4 1 0 -0.996659 -0.000000 3.913987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.144000 0.000000 3 H 8.587456 0.963623 0.000000 4 H 8.589545 0.963623 1.524698 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4145928 0.5155326 0.5149173 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0989530998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0983757363 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003529 -0.000000 -0.000663 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766620147 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005995 -0.000000000 0.000327084 2 8 0.000003773 -0.000000000 -0.000326868 3 1 0.000001860 0.000000000 -0.000000535 4 1 0.000000361 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327084 RMS 0.000133504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253565 RMS 0.000108888 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6537D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12059 R2 -0.05648 0.07679 R3 0.25211 -0.12026 0.93314 R4 -0.03605 0.01941 0.02185 0.56125 A1 0.00706 -0.00600 0.04795 -0.00243 0.16142 A2 -0.17418 0.15140 -0.40339 0.02242 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38983 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15200 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001394 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 17.27966 -0.00025 -0.00000 0.00000 0.00000 17.27966 R2 16.22794 -0.00007 0.00001 0.00002 0.00003 16.22797 R3 1.82098 -0.00004 -0.00000 0.00000 -0.00000 1.82098 R4 1.82098 -0.00000 -0.00000 -0.00000 -0.00000 1.82098 A1 1.82530 0.00000 0.00000 -0.00000 0.00000 1.82530 A2 2.14143 -0.00011 -0.00001 -0.00001 -0.00002 2.14141 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=-6.776775D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.144 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.5875 -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) 104.582 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.6947 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989563 RMS(Int)= 0.00474896 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00474889 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474889 Iteration 1 RMS(Cart)= 0.00223279 RMS(Int)= 0.00107235 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116235 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120506 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121567 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121811 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121866 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074905 -0.000000 -4.636263 2 8 0 -0.241620 0.000000 4.520219 3 1 0 0.526510 0.000000 3.934195 4 1 0 -1.000167 -0.000000 3.925931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.158000 0.000000 3 H 8.591534 0.966150 0.000000 4 H 8.612043 0.963624 1.526699 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3314519 0.5139557 0.5133426 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0717359493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0711586196 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003708 0.000000 -0.009392 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766605399 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006693 -0.000000000 0.000325528 2 8 0.002011438 -0.000000000 -0.001727188 3 1 -0.002046590 0.000000000 0.001470952 4 1 0.000041845 0.000000000 -0.000069293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046590 RMS 0.001060419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343329 RMS 0.000935017 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 0.12059 R2 -0.05648 0.07679 R3 0.25211 -0.12026 0.93314 R4 -0.03605 0.01941 0.02185 0.56125 A1 0.00706 -0.00600 0.04795 -0.00243 0.16142 A2 -0.17418 0.15140 -0.40339 0.02242 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38983 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15378 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22105775D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967593 RMS(Int)= 0.00005715 Iteration 2 RMS(Cart)= 0.00005489 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.30611 -0.00061 0.00000 0.00000 -0.00000 17.30611 R2 16.23565 0.00028 0.00000 0.01869 0.01870 16.25435 R3 1.82576 -0.00234 0.00000 -0.00478 -0.00478 1.82098 R4 1.82099 0.00001 0.00000 -0.00001 -0.00001 1.82098 A1 1.82530 -0.00015 0.00000 0.00004 0.00004 1.82534 A2 2.15246 0.00039 0.00000 -0.01094 -0.01093 2.14153 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017565 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.103518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076681 -0.000000 -4.636676 2 8 0 -0.244536 0.000000 4.519785 3 1 0 0.527766 0.000000 3.943490 4 1 0 -0.996731 -0.000000 3.917483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.158000 0.000000 3 H 8.601431 0.963621 0.000000 4 H 8.603495 0.963621 1.524719 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.4027179 0.5139470 0.5133355 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0835340035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0829566749 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003528 -0.000000 -0.000663 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766611515 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005961 -0.000000000 0.000325392 2 8 0.000003801 -0.000000000 -0.000325201 3 1 0.000001797 0.000000000 -0.000000508 4 1 0.000000362 0.000000000 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325392 RMS 0.000132819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252256 RMS 0.000108326 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6541D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05649 0.07679 R3 0.25216 -0.12028 0.93331 R4 -0.03605 0.01941 0.02184 0.56125 A1 0.00706 -0.00600 0.04796 -0.00243 0.16142 A2 -0.17419 0.15141 -0.40346 0.02242 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15219 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001378 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 17.30611 -0.00025 -0.00000 0.00000 0.00000 17.30611 R2 16.25435 -0.00007 0.00001 0.00002 0.00003 16.25437 R3 1.82098 -0.00004 -0.00000 0.00000 -0.00000 1.82098 R4 1.82098 -0.00000 -0.00000 -0.00000 -0.00000 1.82098 A1 1.82534 0.00000 0.00000 -0.00000 0.00000 1.82534 A2 2.14153 -0.00011 -0.00001 -0.00001 -0.00002 2.14152 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=-6.764038D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.158 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.6014 -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) 104.5844 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7008 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989604 RMS(Int)= 0.00474891 Iteration 2 RMS(Cart)= 0.00002459 RMS(Int)= 0.00474884 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474884 Iteration 1 RMS(Cart)= 0.00223284 RMS(Int)= 0.00107231 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116231 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120501 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121562 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121807 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121862 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074714 -0.000000 -4.646770 2 8 0 -0.241689 0.000000 4.523710 3 1 0 0.526460 0.000000 3.937715 4 1 0 -1.000238 -0.000000 3.929428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.172000 0.000000 3 H 8.605509 0.966148 0.000000 4 H 8.625993 0.963622 1.526720 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3196047 0.5123774 0.5117680 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0563648864 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0557875912 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003707 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766596811 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006660 -0.000000000 0.000323861 2 8 0.002011463 -0.000000000 -0.001725346 3 1 -0.002046614 0.000000000 0.001470829 4 1 0.000041811 0.000000000 -0.000069345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046614 RMS 0.001060120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002343067 RMS 0.000934847 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 0.12060 R2 -0.05649 0.07679 R3 0.25216 -0.12028 0.93331 R4 -0.03605 0.01941 0.02184 0.56125 A1 0.00706 -0.00600 0.04796 -0.00243 0.16142 A2 -0.17419 0.15141 -0.40346 0.02242 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15398 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22093578D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967692 RMS(Int)= 0.00005716 Iteration 2 RMS(Cart)= 0.00005491 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.33257 -0.00061 0.00000 0.00000 -0.00000 17.33257 R2 16.26206 0.00028 0.00000 0.01870 0.01870 16.28076 R3 1.82576 -0.00234 0.00000 -0.00478 -0.00478 1.82098 R4 1.82098 0.00001 0.00000 -0.00001 -0.00001 1.82098 A1 1.82534 -0.00015 0.00000 0.00004 0.00004 1.82538 A2 2.15257 0.00039 0.00000 -0.01094 -0.01093 2.14164 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017567 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy=-6.102916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076487 -0.000000 -4.647183 2 8 0 -0.244607 0.000000 4.523276 3 1 0 0.527715 0.000000 3.947011 4 1 0 -0.996803 -0.000000 3.920978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.172000 0.000000 3 H 8.615406 0.963619 0.000000 4 H 8.617445 0.963619 1.524740 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3909291 0.5123687 0.5117609 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0681625232 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0675852291 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003527 -0.000000 -0.000663 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766602927 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005928 -0.000000000 0.000323727 2 8 0.000003830 -0.000000000 -0.000323562 3 1 0.000001734 0.000000000 -0.000000482 4 1 0.000000364 0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323727 RMS 0.000132144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250968 RMS 0.000107772 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6545D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05649 0.07679 R3 0.25219 -0.12031 0.93346 R4 -0.03605 0.01942 0.02183 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17420 0.15142 -0.40352 0.02242 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15236 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00001362 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 17.33257 -0.00025 -0.00000 0.00000 0.00000 17.33257 R2 16.28076 -0.00007 0.00001 0.00002 0.00003 16.28078 R3 1.82098 -0.00004 -0.00000 0.00000 -0.00000 1.82097 R4 1.82098 -0.00000 -0.00000 -0.00000 -0.00000 1.82098 A1 1.82538 0.00000 0.00000 -0.00000 -0.00000 1.82538 A2 2.14164 -0.00011 -0.00001 -0.00001 -0.00002 2.14162 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=-6.750417D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.172 -DE/DX = -0.0003 ! ! R2 R(1,3) 8.6154 -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) 104.5867 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7069 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989644 RMS(Int)= 0.00474885 Iteration 2 RMS(Cart)= 0.00002460 RMS(Int)= 0.00474878 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474878 Iteration 1 RMS(Cart)= 0.00223288 RMS(Int)= 0.00107228 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116227 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120497 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121558 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121802 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121858 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074524 -0.000000 -4.657277 2 8 0 -0.241758 0.000000 4.527201 3 1 0 0.526409 0.000000 3.941234 4 1 0 -1.000309 -0.000000 3.932924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.186000 0.000000 3 H 8.619484 0.966146 0.000000 4 H 8.639943 0.963621 1.526741 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.3078425 0.5108063 0.5102006 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0410412248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0404639637 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003706 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766588268 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006629 -0.000000000 0.000322223 2 8 0.002011487 -0.000000000 -0.001723531 3 1 -0.002046636 0.000000000 0.001470705 4 1 0.000041777 0.000000000 -0.000069397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046636 RMS 0.001059825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342807 RMS 0.000934679 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 0.12061 R2 -0.05649 0.07679 R3 0.25219 -0.12031 0.93346 R4 -0.03605 0.01942 0.02183 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17420 0.15142 -0.40352 0.02242 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15415 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22081082D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967769 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005492 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.35902 -0.00061 0.00000 0.00000 -0.00000 17.35902 R2 16.28846 0.00028 0.00000 0.01870 0.01870 16.30717 R3 1.82575 -0.00234 0.00000 -0.00478 -0.00478 1.82097 R4 1.82098 0.00001 0.00000 -0.00001 -0.00001 1.82097 A1 1.82538 -0.00015 0.00000 0.00004 0.00004 1.82542 A2 2.15267 0.00039 0.00000 -0.01094 -0.01093 2.14174 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017569 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.102300D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076294 -0.000000 -4.657689 2 8 0 -0.244677 0.000000 4.526767 3 1 0 0.527664 0.000000 3.950531 4 1 0 -0.996874 -0.000000 3.924473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.186000 0.000000 3 H 8.629381 0.963618 0.000000 4 H 8.631394 0.963617 1.524760 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3792277 0.5107977 0.5101936 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0528384401 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0522611801 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003526 -0.000000 -0.000663 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766594383 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005897 -0.000000000 0.000322090 2 8 0.000003859 -0.000000000 -0.000321950 3 1 0.000001672 0.000000000 -0.000000456 4 1 0.000000366 0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322090 RMS 0.000131481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249702 RMS 0.000107228 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= -6.12D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6546D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05650 0.07680 R3 0.25222 -0.12032 0.93359 R4 -0.03605 0.01942 0.02183 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17421 0.15142 -0.40357 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15251 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001347 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 17.35902 -0.00025 -0.00000 0.00000 0.00000 17.35902 R2 16.30717 -0.00007 0.00001 0.00002 0.00002 16.30719 R3 1.82097 -0.00004 -0.00000 0.00000 -0.00000 1.82097 R4 1.82097 -0.00000 -0.00000 -0.00000 -0.00000 1.82097 A1 1.82542 0.00000 0.00000 -0.00000 -0.00000 1.82542 A2 2.14174 -0.00011 -0.00001 -0.00001 -0.00002 2.14173 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=-6.735659D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.186 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6294 -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) 104.589 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7129 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989685 RMS(Int)= 0.00474880 Iteration 2 RMS(Cart)= 0.00002460 RMS(Int)= 0.00474873 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474873 Iteration 1 RMS(Cart)= 0.00223293 RMS(Int)= 0.00107224 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116223 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120493 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121554 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121798 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121854 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074333 -0.000000 -4.667783 2 8 0 -0.241828 0.000000 4.530692 3 1 0 0.526359 0.000000 3.944753 4 1 0 -1.000380 -0.000000 3.936420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.200000 0.000000 3 H 8.633459 0.966144 0.000000 4 H 8.653893 0.963619 1.526762 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2961672 0.5092424 0.5086404 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0257647417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0251875143 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003704 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766579767 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006599 -0.000000000 0.000320612 2 8 0.002011511 -0.000000000 -0.001721744 3 1 -0.002046656 0.000000000 0.001470579 4 1 0.000041744 0.000000000 -0.000069448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046656 RMS 0.001059535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342550 RMS 0.000934513 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 0.12061 R2 -0.05650 0.07680 R3 0.25222 -0.12032 0.93359 R4 -0.03605 0.01942 0.02183 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17421 0.15142 -0.40357 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15429 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22068375D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967826 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005494 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.38548 -0.00061 0.00000 0.00000 -0.00000 17.38548 R2 16.31487 0.00028 0.00000 0.01870 0.01870 16.33358 R3 1.82575 -0.00234 0.00000 -0.00478 -0.00478 1.82097 R4 1.82098 0.00001 0.00000 -0.00001 -0.00001 1.82097 A1 1.82542 -0.00015 0.00000 0.00004 0.00004 1.82546 A2 2.15278 0.00039 0.00000 -0.01094 -0.01093 2.14185 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.101673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.076101 -0.000000 -4.668196 2 8 0 -0.244748 0.000000 4.530258 3 1 0 0.527612 0.000000 3.954051 4 1 0 -0.996945 -0.000000 3.927968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.200000 0.000000 3 H 8.643357 0.963616 0.000000 4 H 8.645344 0.963616 1.524781 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3676145 0.5092338 0.5086334 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0375615375 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0369843111 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003524 -0.000000 -0.000662 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766585882 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005866 -0.000000000 0.000320481 2 8 0.000003886 -0.000000000 -0.000320366 3 1 0.000001612 0.000000000 -0.000000430 4 1 0.000000368 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320481 RMS 0.000130829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248459 RMS 0.000106694 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6547D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25225 -0.12034 0.93370 R4 -0.03606 0.01942 0.02182 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17422 0.15143 -0.40361 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001332 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 17.38548 -0.00025 -0.00000 0.00000 0.00000 17.38548 R2 16.33358 -0.00007 0.00001 0.00002 0.00002 16.33360 R3 1.82097 -0.00004 -0.00000 0.00000 -0.00000 1.82097 R4 1.82097 -0.00000 -0.00000 -0.00000 -0.00000 1.82097 A1 1.82546 0.00000 0.00000 -0.00000 -0.00000 1.82546 A2 2.14185 -0.00010 -0.00001 -0.00001 -0.00002 2.14183 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=-6.719584D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.2 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6434 -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) 104.5913 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.719 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989725 RMS(Int)= 0.00474875 Iteration 2 RMS(Cart)= 0.00002461 RMS(Int)= 0.00474868 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474868 Iteration 1 RMS(Cart)= 0.00223297 RMS(Int)= 0.00107221 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116220 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120489 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121550 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121794 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121849 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074142 -0.000000 -4.678290 2 8 0 -0.241897 0.000000 4.534183 3 1 0 0.526308 0.000000 3.948273 4 1 0 -1.000451 -0.000000 3.939916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.214000 0.000000 3 H 8.647434 0.966142 0.000000 4 H 8.667844 0.963617 1.526782 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2845806 0.5076857 0.5070874 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0105352156 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0099580215 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003703 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766571309 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006570 -0.000000000 0.000319031 2 8 0.002011533 -0.000000000 -0.001719987 3 1 -0.002046675 0.000000000 0.001470454 4 1 0.000041711 0.000000000 -0.000069498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046675 RMS 0.001059250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342295 RMS 0.000934350 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 0.12062 R2 -0.05650 0.07680 R3 0.25225 -0.12034 0.93370 R4 -0.03606 0.01942 0.02182 0.56125 A1 0.00706 -0.00600 0.04797 -0.00243 0.16142 A2 -0.17422 0.15143 -0.40361 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22055549D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967864 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.41194 -0.00060 0.00000 0.00000 -0.00000 17.41194 R2 16.34128 0.00028 0.00000 0.01870 0.01870 16.35999 R3 1.82574 -0.00234 0.00000 -0.00478 -0.00478 1.82097 R4 1.82097 0.00001 0.00000 -0.00001 -0.00001 1.82097 A1 1.82546 -0.00015 0.00000 0.00004 0.00004 1.82550 A2 2.15288 0.00040 0.00000 -0.01094 -0.01093 2.14196 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017572 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.101040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075907 -0.000000 -4.678702 2 8 0 -0.244819 0.000000 4.533750 3 1 0 0.527561 0.000000 3.957571 4 1 0 -0.997017 -0.000000 3.931463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.214000 0.000000 3 H 8.657331 0.963614 0.000000 4 H 8.659295 0.963614 1.524801 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3560901 0.5076772 0.5070804 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0223315995 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0217544063 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003523 -0.000000 -0.000662 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766577422 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005837 -0.000000000 0.000318902 2 8 0.000003912 -0.000000000 -0.000318810 3 1 0.000001555 0.000000000 -0.000000406 4 1 0.000000370 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318902 RMS 0.000130189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247237 RMS 0.000106169 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6546D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25227 -0.12035 0.93378 R4 -0.03606 0.01942 0.02181 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15143 -0.40365 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38991 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15271 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001318 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 17.41194 -0.00025 -0.00000 0.00000 0.00000 17.41194 R2 16.35999 -0.00007 0.00001 0.00001 0.00002 16.36001 R3 1.82097 -0.00004 -0.00000 0.00000 -0.00000 1.82096 R4 1.82097 -0.00000 -0.00000 -0.00000 -0.00000 1.82096 A1 1.82550 0.00000 0.00000 -0.00000 -0.00000 1.82550 A2 2.14196 -0.00010 -0.00001 -0.00001 -0.00002 2.14194 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=-6.702032D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.214 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6573 -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) 104.5935 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.725 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989765 RMS(Int)= 0.00474870 Iteration 2 RMS(Cart)= 0.00002461 RMS(Int)= 0.00474863 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474863 Iteration 1 RMS(Cart)= 0.00223301 RMS(Int)= 0.00107217 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116216 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120485 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121545 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121790 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121845 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073951 -0.000000 -4.688796 2 8 0 -0.241966 0.000000 4.537674 3 1 0 0.526257 0.000000 3.951792 4 1 0 -1.000522 -0.000000 3.943412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.228000 0.000000 3 H 8.661409 0.966140 0.000000 4 H 8.681794 0.963615 1.526802 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2730840 0.5061361 0.5055414 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9953524276 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9947752664 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003702 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766562891 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006542 -0.000000000 0.000317478 2 8 0.002011555 -0.000000000 -0.001718260 3 1 -0.002046692 0.000000000 0.001470329 4 1 0.000041678 0.000000000 -0.000069547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046692 RMS 0.001058969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342044 RMS 0.000934190 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 0.12062 R2 -0.05650 0.07680 R3 0.25227 -0.12035 0.93378 R4 -0.03606 0.01942 0.02181 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15143 -0.40365 0.02243 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38991 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22042684D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967884 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.43839 -0.00060 0.00000 0.00000 -0.00000 17.43839 R2 16.36769 0.00029 0.00000 0.01870 0.01870 16.38639 R3 1.82574 -0.00234 0.00000 -0.00478 -0.00478 1.82096 R4 1.82097 0.00001 0.00000 -0.00001 -0.00001 1.82096 A1 1.82550 -0.00015 0.00000 0.00004 0.00004 1.82554 A2 2.15299 0.00040 0.00000 -0.01094 -0.01093 2.14206 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.100406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075714 -0.000000 -4.689208 2 8 0 -0.244889 0.000000 4.537241 3 1 0 0.527509 0.000000 3.961090 4 1 0 -0.997088 -0.000000 3.934959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.228000 0.000000 3 H 8.671306 0.963612 0.000000 4 H 8.673245 0.963612 1.524821 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3446551 0.5061276 0.5055345 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 19.0071484123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 19.0065712521 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003522 -0.000000 -0.000662 Rot= 1.000000 -0.000000 0.000023 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766569005 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005810 -0.000000000 0.000317351 2 8 0.000003936 -0.000000000 -0.000317282 3 1 0.000001502 0.000000000 -0.000000383 4 1 0.000000372 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317351 RMS 0.000129561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246038 RMS 0.000105653 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6544D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25228 -0.12036 0.93385 R4 -0.03606 0.01942 0.02181 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15144 -0.40367 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15278 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00001306 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 17.43839 -0.00025 -0.00000 0.00000 0.00000 17.43839 R2 16.38639 -0.00007 0.00001 0.00001 0.00002 16.38642 R3 1.82096 -0.00004 -0.00000 0.00000 -0.00000 1.82096 R4 1.82096 -0.00000 -0.00000 -0.00000 -0.00000 1.82096 A1 1.82554 0.00000 0.00000 -0.00000 -0.00000 1.82554 A2 2.14206 -0.00010 -0.00001 -0.00001 -0.00002 2.14205 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=-6.682904D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.228 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6713 -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) 104.5958 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7311 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989805 RMS(Int)= 0.00474865 Iteration 2 RMS(Cart)= 0.00002462 RMS(Int)= 0.00474858 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474858 Iteration 1 RMS(Cart)= 0.00223306 RMS(Int)= 0.00107214 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116212 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120481 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121541 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121786 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121841 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073760 -0.000000 -4.699302 2 8 0 -0.242035 0.000000 4.541166 3 1 0 0.526206 0.000000 3.955310 4 1 0 -1.000593 -0.000000 3.946909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.242000 0.000000 3 H 8.675383 0.966138 0.000000 4 H 8.695745 0.963613 1.526822 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2616785 0.5045936 0.5040026 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9802161601 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9796390314 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003701 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766554515 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006515 -0.000000000 0.000315954 2 8 0.002011576 -0.000000000 -0.001716564 3 1 -0.002046707 0.000000000 0.001470205 4 1 0.000041646 0.000000000 -0.000069594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046707 RMS 0.001058694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341796 RMS 0.000934032 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 0.12062 R2 -0.05650 0.07680 R3 0.25228 -0.12036 0.93385 R4 -0.03606 0.01942 0.02181 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15144 -0.40367 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15457 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22029866D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967888 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.46485 -0.00060 0.00000 0.00000 -0.00000 17.46485 R2 16.39410 0.00029 0.00000 0.01869 0.01870 16.41280 R3 1.82574 -0.00234 0.00000 -0.00478 -0.00478 1.82096 R4 1.82096 0.00001 0.00000 -0.00001 -0.00001 1.82096 A1 1.82554 -0.00015 0.00000 0.00004 0.00004 1.82558 A2 2.15310 0.00040 0.00000 -0.01094 -0.01093 2.14217 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.099773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075520 -0.000000 -4.699714 2 8 0 -0.244959 0.000000 4.540732 3 1 0 0.527457 0.000000 3.964609 4 1 0 -0.997160 -0.000000 3.938455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.242000 0.000000 3 H 8.685280 0.963610 0.000000 4 H 8.687197 0.963610 1.524841 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3333093 0.5045852 0.5039956 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9920117638 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9914346361 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003520 -0.000000 -0.000662 Rot= 1.000000 -0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766560628 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005783 -0.000000000 0.000315829 2 8 0.000003957 -0.000000000 -0.000315780 3 1 0.000001452 0.000000000 -0.000000362 4 1 0.000000375 0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315829 RMS 0.000128943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244861 RMS 0.000105148 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6541D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05650 0.07680 R3 0.25229 -0.12036 0.93390 R4 -0.03606 0.01942 0.02180 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15144 -0.40368 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15283 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00001294 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 17.46485 -0.00024 -0.00000 0.00000 0.00000 17.46485 R2 16.41280 -0.00007 0.00001 0.00001 0.00002 16.41282 R3 1.82096 -0.00004 -0.00000 0.00000 -0.00000 1.82096 R4 1.82096 -0.00000 -0.00000 -0.00000 -0.00000 1.82096 A1 1.82558 0.00000 0.00000 -0.00000 -0.00000 1.82558 A2 2.14217 -0.00010 -0.00001 -0.00001 -0.00002 2.14215 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=-6.662138D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.242 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6853 -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) 104.598 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7372 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989844 RMS(Int)= 0.00474860 Iteration 2 RMS(Cart)= 0.00002462 RMS(Int)= 0.00474854 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474854 Iteration 1 RMS(Cart)= 0.00223311 RMS(Int)= 0.00107211 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116208 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120477 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121537 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121782 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121837 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073569 -0.000000 -4.709809 2 8 0 -0.242104 0.000000 4.544657 3 1 0 0.526155 0.000000 3.958827 4 1 0 -1.000664 -0.000000 3.950406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.256000 0.000000 3 H 8.689357 0.966136 0.000000 4 H 8.709697 0.963611 1.526842 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2503647 0.5030582 0.5024707 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9651261983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9645491018 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003700 0.000000 -0.009393 Rot= 1.000000 0.000000 -0.000023 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766546179 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006489 -0.000000000 0.000314458 2 8 0.002011595 -0.000000000 -0.001714900 3 1 -0.002046720 0.000000000 0.001470083 4 1 0.000041614 0.000000000 -0.000069641 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046720 RMS 0.001058423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341552 RMS 0.000933877 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 0.12063 R2 -0.05650 0.07680 R3 0.25229 -0.12036 0.93390 R4 -0.03606 0.01942 0.02180 0.56125 A1 0.00706 -0.00600 0.04798 -0.00243 0.16142 A2 -0.17423 0.15144 -0.40368 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15461 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22017160D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967877 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.49130 -0.00060 0.00000 0.00000 -0.00000 17.49130 R2 16.42050 0.00029 0.00000 0.01869 0.01870 16.43920 R3 1.82573 -0.00234 0.00000 -0.00478 -0.00478 1.82096 R4 1.82096 0.00001 0.00000 -0.00001 -0.00001 1.82096 A1 1.82558 -0.00015 0.00000 0.00004 0.00004 1.82562 A2 2.15320 0.00040 0.00000 -0.01094 -0.01093 2.14228 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.099146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075326 -0.000000 -4.710220 2 8 0 -0.245029 0.000000 4.544224 3 1 0 0.527405 0.000000 3.968127 4 1 0 -0.997232 -0.000000 3.941952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.256000 0.000000 3 H 8.699253 0.963608 0.000000 4 H 8.701149 0.963608 1.524861 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3220526 0.5030498 0.5024638 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9769214428 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9763443473 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003519 -0.000000 -0.000661 Rot= 1.000000 -0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766552290 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005758 -0.000000000 0.000314335 2 8 0.000003974 -0.000000000 -0.000314306 3 1 0.000001406 0.000000000 -0.000000342 4 1 0.000000377 0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314335 RMS 0.000128337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243706 RMS 0.000104651 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6537D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05650 0.07680 R3 0.25229 -0.12037 0.93393 R4 -0.03606 0.01942 0.02179 0.56125 A1 0.00706 -0.00600 0.04798 -0.00244 0.16142 A2 -0.17424 0.15144 -0.40369 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15285 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00001284 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 17.49130 -0.00024 -0.00000 0.00000 0.00000 17.49130 R2 16.43920 -0.00007 0.00001 0.00001 0.00002 16.43923 R3 1.82096 -0.00004 -0.00000 0.00000 -0.00000 1.82095 R4 1.82096 -0.00000 -0.00000 -0.00000 -0.00000 1.82095 A1 1.82562 0.00000 0.00000 -0.00000 -0.00000 1.82562 A2 2.14228 -0.00010 -0.00001 -0.00001 -0.00002 2.14226 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=-6.639666D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.256 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.6993 -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) 104.6002 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7434 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989884 RMS(Int)= 0.00474856 Iteration 2 RMS(Cart)= 0.00002463 RMS(Int)= 0.00474849 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474849 Iteration 1 RMS(Cart)= 0.00223315 RMS(Int)= 0.00107208 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116205 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120473 Iteration 4 RMS(Cart)= 0.00002573 RMS(Int)= 0.00121533 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121778 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121833 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073378 -0.000000 -4.720315 2 8 0 -0.242173 0.000000 4.548148 3 1 0 0.526104 0.000000 3.962344 4 1 0 -1.000735 -0.000000 3.953904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.270000 0.000000 3 H 8.703330 0.966134 0.000000 4 H 8.723650 0.963609 1.526862 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2391431 0.5015297 0.5009458 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9500823291 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9495052644 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003699 -0.000000 -0.009393 Rot= 1.000000 -0.000000 -0.000024 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766537881 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006464 -0.000000000 0.000312990 2 8 0.002011613 -0.000000000 -0.001713268 3 1 -0.002046731 0.000000000 0.001469964 4 1 0.000041582 0.000000000 -0.000069687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046731 RMS 0.001058157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341311 RMS 0.000933724 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 0.12063 R2 -0.05650 0.07680 R3 0.25229 -0.12037 0.93393 R4 -0.03606 0.01942 0.02179 0.56125 A1 0.00706 -0.00600 0.04798 -0.00244 0.16142 A2 -0.17424 0.15144 -0.40369 0.02243 -0.01728 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15464 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.22004631D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967853 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.51776 -0.00060 0.00000 0.00000 -0.00000 17.51776 R2 16.44691 0.00029 0.00000 0.01869 0.01870 16.46561 R3 1.82573 -0.00234 0.00000 -0.00478 -0.00478 1.82095 R4 1.82096 0.00001 0.00000 -0.00001 -0.00001 1.82095 A1 1.82562 -0.00015 0.00000 0.00004 0.00004 1.82566 A2 2.15331 0.00040 0.00000 -0.01094 -0.01093 2.14238 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.098528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.075132 -0.000000 -4.720727 2 8 0 -0.245098 0.000000 4.547715 3 1 0 0.527352 0.000000 3.971644 4 1 0 -0.997304 -0.000000 3.945450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.270000 0.000000 3 H 8.713225 0.963606 0.000000 4 H 8.715103 0.963606 1.524881 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.3108844 0.5015214 0.5009389 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9618772401 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9613001763 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003517 -0.000000 -0.000661 Rot= 1.000000 -0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766543992 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005734 -0.000000000 0.000312869 2 8 0.000003988 -0.000000000 -0.000312857 3 1 0.000001366 0.000000000 -0.000000324 4 1 0.000000380 0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312869 RMS 0.000127742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242573 RMS 0.000104164 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6533D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25229 -0.12037 0.93395 R4 -0.03606 0.01942 0.02179 0.56125 A1 0.00706 -0.00600 0.04798 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40369 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15286 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.51776 -0.00024 -0.00000 0.00000 0.00000 17.51776 R2 16.46561 -0.00007 0.00001 0.00001 0.00002 16.46563 R3 1.82095 -0.00004 -0.00000 0.00000 -0.00000 1.82095 R4 1.82095 -0.00000 -0.00000 -0.00000 -0.00000 1.82095 A1 1.82566 0.00000 0.00000 -0.00000 -0.00000 1.82566 A2 2.14238 -0.00010 -0.00001 -0.00001 -0.00002 2.14237 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=-6.615510D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.27 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7132 -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) 104.6024 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7496 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989922 RMS(Int)= 0.00474851 Iteration 2 RMS(Cart)= 0.00002463 RMS(Int)= 0.00474844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474844 Iteration 1 RMS(Cart)= 0.00223320 RMS(Int)= 0.00107205 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116201 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120470 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121530 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121774 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121829 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073187 -0.000000 -4.730821 2 8 0 -0.242241 0.000000 4.551640 3 1 0 0.526052 0.000000 3.965860 4 1 0 -1.000806 -0.000000 3.957403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.284000 0.000000 3 H 8.717302 0.966132 0.000000 4 H 8.737603 0.963608 1.526882 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2280134 0.5000082 0.4994278 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9350843409 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9345073077 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003698 -0.000000 -0.009393 Rot= 1.000000 -0.000000 -0.000024 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766529622 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006440 -0.000000000 0.000311549 2 8 0.002011630 -0.000000000 -0.001711667 3 1 -0.002046740 -0.000000000 0.001469849 4 1 0.000041550 0.000000000 -0.000069731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046740 RMS 0.001057897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341073 RMS 0.000933575 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 0.12062 R2 -0.05650 0.07680 R3 0.25229 -0.12037 0.93395 R4 -0.03606 0.01942 0.02179 0.56125 A1 0.00706 -0.00600 0.04798 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40369 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15465 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21992336D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967819 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.54422 -0.00060 0.00000 0.00000 -0.00000 17.54422 R2 16.47331 0.00029 0.00000 0.01869 0.01870 16.49201 R3 1.82572 -0.00234 0.00000 -0.00478 -0.00478 1.82095 R4 1.82095 0.00001 0.00000 -0.00001 -0.00001 1.82095 A1 1.82566 -0.00015 0.00000 0.00004 0.00004 1.82569 A2 2.15342 0.00040 0.00000 -0.01093 -0.01092 2.14249 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.097922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074938 -0.000000 -4.731233 2 8 0 -0.245167 0.000000 4.551207 3 1 0 0.527299 0.000000 3.975160 4 1 0 -0.997376 -0.000000 3.948948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.284000 0.000000 3 H 8.727196 0.963605 0.000000 4 H 8.729057 0.963605 1.524901 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2998041 0.4999999 0.4994209 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9468789472 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9463019149 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003516 -0.000000 -0.000661 Rot= 1.000000 -0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766535733 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005711 -0.000000000 0.000311430 2 8 0.000003999 -0.000000000 -0.000311433 3 1 0.000001330 0.000000000 -0.000000309 4 1 0.000000382 0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311433 RMS 0.000127158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241460 RMS 0.000103686 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6528D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25229 -0.12036 0.93396 R4 -0.03606 0.01942 0.02178 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40368 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15286 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.54422 -0.00024 -0.00000 0.00000 0.00000 17.54422 R2 16.49201 -0.00007 0.00001 0.00001 0.00002 16.49203 R3 1.82095 -0.00004 -0.00000 0.00000 -0.00000 1.82095 R4 1.82095 -0.00000 -0.00000 -0.00000 -0.00000 1.82095 A1 1.82569 -0.00000 0.00000 -0.00000 -0.00000 1.82569 A2 2.14249 -0.00010 -0.00001 -0.00001 -0.00002 2.14248 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=-6.589653D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.284 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7272 -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) 104.6046 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7558 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989961 RMS(Int)= 0.00474847 Iteration 2 RMS(Cart)= 0.00002463 RMS(Int)= 0.00474840 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474840 Iteration 1 RMS(Cart)= 0.00223325 RMS(Int)= 0.00107202 Iteration 2 RMS(Cart)= 0.00050419 RMS(Int)= 0.00116198 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120466 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121526 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121770 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121826 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072995 -0.000000 -4.741327 2 8 0 -0.242308 0.000000 4.555131 3 1 0 0.526000 0.000000 3.969375 4 1 0 -1.000878 -0.000000 3.960902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.298000 0.000000 3 H 8.731273 0.966130 0.000000 4 H 8.751557 0.963606 1.526901 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2169753 0.4984936 0.4979167 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9201320245 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9195550223 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003697 0.000000 -0.009394 Rot= 1.000000 0.000000 -0.000024 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766521401 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006418 -0.000000000 0.000310134 2 8 0.002011646 0.000000000 -0.001710097 3 1 -0.002046746 -0.000000000 0.001469736 4 1 0.000041518 0.000000000 -0.000069774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046746 RMS 0.001057641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340838 RMS 0.000933427 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 0.12062 R2 -0.05650 0.07680 R3 0.25229 -0.12036 0.93396 R4 -0.03606 0.01942 0.02178 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40368 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15464 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21980320D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967775 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.57067 -0.00060 0.00000 0.00000 -0.00000 17.57067 R2 16.49971 0.00029 0.00000 0.01869 0.01870 16.51841 R3 1.82572 -0.00234 0.00000 -0.00478 -0.00478 1.82095 R4 1.82095 0.00001 0.00000 -0.00001 -0.00001 1.82095 A1 1.82570 -0.00015 0.00000 0.00004 0.00004 1.82573 A2 2.15353 0.00040 0.00000 -0.01093 -0.01092 2.14260 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.097329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074744 -0.000000 -4.741738 2 8 0 -0.245235 0.000000 4.554698 3 1 0 0.527246 0.000000 3.978674 4 1 0 -0.997449 -0.000000 3.952448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.298000 0.000000 3 H 8.741167 0.963603 0.000000 4 H 8.743012 0.963603 1.524920 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2888105 0.4984854 0.4979099 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9319263575 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9313493562 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003514 0.000000 -0.000661 Rot= 1.000000 0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766527511 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005689 -0.000000000 0.000310018 2 8 0.000004004 -0.000000000 -0.000310034 3 1 0.000001300 0.000000000 -0.000000295 4 1 0.000000385 0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310034 RMS 0.000126584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240368 RMS 0.000103217 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6522D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25228 -0.12036 0.93395 R4 -0.03606 0.01943 0.02177 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40367 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15284 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00001263 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 17.57067 -0.00024 -0.00000 0.00000 0.00000 17.57067 R2 16.51841 -0.00007 0.00001 0.00001 0.00002 16.51843 R3 1.82095 -0.00004 -0.00000 0.00000 -0.00000 1.82094 R4 1.82095 -0.00000 -0.00000 -0.00000 -0.00000 1.82094 A1 1.82573 -0.00000 0.00000 -0.00000 -0.00000 1.82573 A2 2.14260 -0.00010 -0.00001 -0.00001 -0.00001 2.14259 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=-6.562147D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.298 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7412 -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) 104.6068 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7622 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989999 RMS(Int)= 0.00474843 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00474836 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474836 Iteration 1 RMS(Cart)= 0.00223329 RMS(Int)= 0.00107199 Iteration 2 RMS(Cart)= 0.00050420 RMS(Int)= 0.00116195 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120463 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121523 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121767 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121822 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072803 -0.000000 -4.751833 2 8 0 -0.242376 0.000000 4.558623 3 1 0 0.525947 0.000000 3.972889 4 1 0 -1.000950 -0.000000 3.964403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.312000 0.000000 3 H 8.745243 0.966128 0.000000 4 H 8.765513 0.963604 1.526920 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.2060281 0.4969859 0.4964125 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9052251721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9046482007 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003696 -0.000000 -0.009394 Rot= 1.000000 -0.000000 -0.000024 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766513217 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006396 -0.000000000 0.000308746 2 8 0.002011660 -0.000000000 -0.001708558 3 1 -0.002046750 -0.000000000 0.001469628 4 1 0.000041486 0.000000000 -0.000069815 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046750 RMS 0.001057391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340607 RMS 0.000933283 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 0.12062 R2 -0.05650 0.07680 R3 0.25228 -0.12036 0.93395 R4 -0.03606 0.01943 0.02177 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17423 0.15144 -0.40367 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15462 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21968623D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967724 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.59713 -0.00060 0.00000 0.00000 -0.00000 17.59713 R2 16.52611 0.00029 0.00000 0.01869 0.01869 16.54481 R3 1.82572 -0.00234 0.00000 -0.00478 -0.00478 1.82094 R4 1.82095 0.00001 0.00000 -0.00001 -0.00001 1.82094 A1 1.82573 -0.00015 0.00000 0.00004 0.00004 1.82577 A2 2.15364 0.00040 0.00000 -0.01093 -0.01092 2.14272 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017572 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy=-6.096752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074549 -0.000000 -4.752244 2 8 0 -0.245303 0.000000 4.558190 3 1 0 0.527192 0.000000 3.982188 4 1 0 -0.997521 -0.000000 3.955948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.312000 0.000000 3 H 8.755136 0.963601 0.000000 4 H 8.756968 0.963601 1.524939 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2779024 0.4969777 0.4964057 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9170192651 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9164422945 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003513 -0.000000 -0.000661 Rot= 1.000000 -0.000000 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766519326 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005668 0.000000000 0.000308631 2 8 0.000004006 -0.000000000 -0.000308658 3 1 0.000001275 0.000000000 -0.000000284 4 1 0.000000387 0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308658 RMS 0.000126020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239296 RMS 0.000102756 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6516D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25227 -0.12035 0.93393 R4 -0.03606 0.01943 0.02176 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17422 0.15143 -0.40366 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38991 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15281 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00001260 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 17.59713 -0.00024 -0.00000 0.00000 0.00000 17.59713 R2 16.54481 -0.00007 0.00001 0.00001 0.00002 16.54483 R3 1.82094 -0.00004 -0.00000 0.00000 -0.00000 1.82094 R4 1.82094 -0.00000 -0.00000 -0.00000 -0.00000 1.82094 A1 1.82577 -0.00000 0.00000 -0.00000 -0.00000 1.82577 A2 2.14272 -0.00010 -0.00001 -0.00001 -0.00001 2.14270 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=-6.533031D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.312 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7551 -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) 104.6089 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7685 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990037 RMS(Int)= 0.00474839 Iteration 2 RMS(Cart)= 0.00002464 RMS(Int)= 0.00474832 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474832 Iteration 1 RMS(Cart)= 0.00223334 RMS(Int)= 0.00107196 Iteration 2 RMS(Cart)= 0.00050420 RMS(Int)= 0.00116192 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120459 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121519 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121763 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121819 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072611 -0.000000 -4.762339 2 8 0 -0.242442 -0.000000 4.562115 3 1 0 0.525894 0.000000 3.976402 4 1 0 -1.001022 -0.000000 3.967904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.326000 0.000000 3 H 8.759212 0.966126 0.000000 4 H 8.779470 0.963602 1.526940 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1951707 0.4954850 0.4949150 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8903635778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8897866367 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003695 -0.000000 -0.009394 Rot= 1.000000 -0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766505069 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006375 0.000000000 0.000307382 2 8 0.002011673 0.000000000 -0.001707050 3 1 -0.002046752 -0.000000000 0.001469524 4 1 0.000041454 -0.000000000 -0.000069855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046752 RMS 0.001057145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340380 RMS 0.000933141 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 0.12062 R2 -0.05650 0.07680 R3 0.25227 -0.12035 0.93393 R4 -0.03606 0.01943 0.02176 0.56125 A1 0.00706 -0.00600 0.04797 -0.00244 0.16142 A2 -0.17422 0.15143 -0.40366 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38991 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15459 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21957278D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967667 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.62359 -0.00060 0.00000 0.00000 -0.00000 17.62359 R2 16.55251 0.00029 0.00000 0.01869 0.01869 16.57121 R3 1.82571 -0.00234 0.00000 -0.00478 -0.00478 1.82094 R4 1.82094 0.00001 0.00000 -0.00001 -0.00001 1.82094 A1 1.82577 -0.00015 0.00000 0.00004 0.00004 1.82581 A2 2.15375 0.00040 0.00000 -0.01093 -0.01092 2.14283 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017572 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy=-6.096193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074355 -0.000000 -4.762750 2 8 0 -0.245371 0.000000 4.561682 3 1 0 0.527138 0.000000 3.985701 4 1 0 -0.997595 -0.000000 3.959450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.326000 0.000000 3 H 8.769104 0.963599 0.000000 4 H 8.770926 0.963599 1.524958 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2670782 0.4954768 0.4949082 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.9021574655 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.9015805253 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003511 0.000000 -0.000660 Rot= 1.000000 0.000000 0.000024 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766511178 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005648 0.000000000 0.000307269 2 8 0.000004002 -0.000000000 -0.000307305 3 1 0.000001256 -0.000000000 -0.000000275 4 1 0.000000389 -0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307305 RMS 0.000125466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238243 RMS 0.000102304 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6509D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05650 0.07680 R3 0.25226 -0.12035 0.93391 R4 -0.03607 0.01943 0.02176 0.56125 A1 0.00706 -0.00600 0.04796 -0.00244 0.16142 A2 -0.17422 0.15143 -0.40364 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15277 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00001258 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 17.62359 -0.00024 -0.00000 0.00000 0.00000 17.62359 R2 16.57121 -0.00007 0.00001 0.00001 0.00002 16.57123 R3 1.82094 -0.00004 -0.00000 0.00000 -0.00000 1.82094 R4 1.82094 -0.00000 -0.00000 -0.00000 -0.00000 1.82094 A1 1.82581 -0.00000 0.00000 -0.00000 -0.00000 1.82581 A2 2.14283 -0.00010 -0.00001 -0.00001 -0.00001 2.14281 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 0.000012 0.001200 YES Predicted change in Energy=-6.502358D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.326 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7691 -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) 104.611 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.775 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990075 RMS(Int)= 0.00474835 Iteration 2 RMS(Cart)= 0.00002465 RMS(Int)= 0.00474828 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474828 Iteration 1 RMS(Cart)= 0.00223339 RMS(Int)= 0.00107194 Iteration 2 RMS(Cart)= 0.00050420 RMS(Int)= 0.00116189 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120456 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121516 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121760 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121815 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072419 -0.000000 -4.772845 2 8 0 -0.242509 -0.000000 4.565606 3 1 0 0.525840 0.000000 3.979914 4 1 0 -1.001094 -0.000000 3.971406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.340000 0.000000 3 H 8.773181 0.966124 0.000000 4 H 8.793427 0.963600 1.526959 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1844016 0.4939910 0.4934243 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8755470375 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8749701264 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003693 -0.000000 -0.009394 Rot= 1.000000 -0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766496956 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006355 0.000000000 0.000306041 2 8 0.002011684 0.000000000 -0.001705571 3 1 -0.002046752 -0.000000000 0.001469424 4 1 0.000041422 0.000000000 -0.000069894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046752 RMS 0.001056904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340155 RMS 0.000933001 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 0.12061 R2 -0.05650 0.07680 R3 0.25226 -0.12035 0.93391 R4 -0.03607 0.01943 0.02176 0.56125 A1 0.00706 -0.00600 0.04796 -0.00244 0.16142 A2 -0.17422 0.15143 -0.40364 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15455 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21946308D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967608 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.65004 -0.00059 0.00000 0.00000 -0.00000 17.65004 R2 16.57891 0.00029 0.00000 0.01868 0.01869 16.59760 R3 1.82571 -0.00234 0.00000 -0.00478 -0.00477 1.82094 R4 1.82094 0.00001 0.00000 -0.00001 -0.00001 1.82094 A1 1.82581 -0.00015 0.00000 0.00004 0.00004 1.82584 A2 2.15386 0.00040 0.00000 -0.01093 -0.01092 2.14294 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.095652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.074160 -0.000000 -4.773256 2 8 0 -0.245438 -0.000000 4.565173 3 1 0 0.527083 0.000000 3.989212 4 1 0 -0.997668 -0.000000 3.962952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.340000 0.000000 3 H 8.783071 0.963598 0.000000 4 H 8.784885 0.963597 1.524977 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2563362 0.4939828 0.4934176 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8873407556 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8867638454 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003510 -0.000000 -0.000660 Rot= 1.000000 -0.000000 0.000024 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766503065 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005630 0.000000000 0.000305930 2 8 0.000003994 0.000000000 -0.000305973 3 1 0.000001243 -0.000000000 -0.000000268 4 1 0.000000392 -0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305973 RMS 0.000124921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237208 RMS 0.000101859 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6502D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05649 0.07679 R3 0.25224 -0.12034 0.93388 R4 -0.03607 0.01943 0.02175 0.56125 A1 0.00706 -0.00600 0.04795 -0.00244 0.16142 A2 -0.17421 0.15142 -0.40362 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15272 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00001258 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 17.65004 -0.00024 -0.00000 0.00000 0.00000 17.65004 R2 16.59760 -0.00007 0.00001 0.00001 0.00002 16.59762 R3 1.82094 -0.00004 -0.00000 0.00000 -0.00000 1.82093 R4 1.82094 -0.00000 -0.00000 -0.00000 -0.00000 1.82093 A1 1.82584 -0.00000 0.00000 -0.00000 -0.00000 1.82584 A2 2.14294 -0.00010 -0.00001 -0.00001 -0.00001 2.14293 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 0.000012 0.001200 YES Predicted change in Energy=-6.470183D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.34 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.7831 -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) 104.6132 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7815 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990113 RMS(Int)= 0.00474831 Iteration 2 RMS(Cart)= 0.00002465 RMS(Int)= 0.00474824 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474824 Iteration 1 RMS(Cart)= 0.00223345 RMS(Int)= 0.00107191 Iteration 2 RMS(Cart)= 0.00050421 RMS(Int)= 0.00116186 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120453 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121513 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121757 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121812 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072227 -0.000000 -4.783350 2 8 0 -0.242575 -0.000000 4.569098 3 1 0 0.525787 0.000000 3.983425 4 1 0 -1.001167 -0.000000 3.974910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.354000 0.000000 3 H 8.787148 0.966122 0.000000 4 H 8.807386 0.963599 1.526978 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1737193 0.4925036 0.4919404 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8607753486 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8601984672 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003692 -0.000000 -0.009394 Rot= 1.000000 -0.000000 -0.000024 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766488879 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006335 0.000000000 0.000304723 2 8 0.002011694 0.000000000 -0.001704121 3 1 -0.002046749 -0.000000000 0.001469328 4 1 0.000041390 -0.000000000 -0.000069931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046749 RMS 0.001056667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339934 RMS 0.000932864 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 0.12061 R2 -0.05649 0.07679 R3 0.25224 -0.12034 0.93388 R4 -0.03607 0.01943 0.02175 0.56125 A1 0.00706 -0.00600 0.04795 -0.00244 0.16142 A2 -0.17421 0.15142 -0.40362 0.02244 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15451 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21935729D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967546 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.67650 -0.00059 0.00000 0.00000 -0.00000 17.67650 R2 16.60530 0.00029 0.00000 0.01868 0.01869 16.62399 R3 1.82571 -0.00234 0.00000 -0.00478 -0.00477 1.82093 R4 1.82094 0.00001 0.00000 -0.00001 -0.00001 1.82093 A1 1.82584 -0.00015 0.00000 0.00004 0.00004 1.82588 A2 2.15398 0.00040 0.00000 -0.01093 -0.01092 2.14306 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-6.095131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073964 -0.000000 -4.783762 2 8 0 -0.245505 0.000000 4.568665 3 1 0 0.527028 0.000000 3.992723 4 1 0 -0.997742 -0.000000 3.966456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.354000 0.000000 3 H 8.797037 0.963596 0.000000 4 H 8.798845 0.963596 1.524996 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2456746 0.4924955 0.4919337 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8725689331 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8719920525 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003508 0.000000 -0.000660 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766494987 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005612 0.000000000 0.000304614 2 8 0.000003982 0.000000000 -0.000304662 3 1 0.000001236 0.000000000 -0.000000264 4 1 0.000000394 0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304662 RMS 0.000124384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236191 RMS 0.000101422 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= -6.11D-06 DEPred=-6.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6496D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05649 0.07679 R3 0.25223 -0.12033 0.93385 R4 -0.03607 0.01943 0.02174 0.56125 A1 0.00705 -0.00600 0.04795 -0.00244 0.16142 A2 -0.17421 0.15142 -0.40359 0.02244 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56107 1.15267 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00001260 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 17.67650 -0.00024 -0.00000 0.00000 0.00000 17.67650 R2 16.62399 -0.00007 0.00001 0.00001 0.00002 16.62401 R3 1.82093 -0.00004 -0.00000 0.00000 -0.00000 1.82093 R4 1.82093 -0.00000 -0.00000 -0.00000 -0.00000 1.82093 A1 1.82588 -0.00000 0.00000 -0.00000 -0.00000 1.82588 A2 2.14306 -0.00010 -0.00001 -0.00001 -0.00001 2.14304 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=-6.436568D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.354 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.797 -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) 104.6153 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7881 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990150 RMS(Int)= 0.00474828 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00474821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474821 Iteration 1 RMS(Cart)= 0.00223350 RMS(Int)= 0.00107189 Iteration 2 RMS(Cart)= 0.00050421 RMS(Int)= 0.00116184 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120450 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121510 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121754 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121809 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072034 -0.000000 -4.793856 2 8 0 -0.242640 0.000000 4.572590 3 1 0 0.525732 0.000000 3.986934 4 1 0 -1.001240 -0.000000 3.978414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.368000 0.000000 3 H 8.801114 0.966121 0.000000 4 H 8.821346 0.963597 1.526996 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1631217 0.4910230 0.4904631 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8460483104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8454714584 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003691 0.000000 -0.009394 Rot= 1.000000 0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766480837 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006316 -0.000000000 0.000303427 2 8 0.002011702 0.000000000 -0.001702698 3 1 -0.002046744 -0.000000000 0.001469237 4 1 0.000041358 -0.000000000 -0.000069967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046744 RMS 0.001056435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339716 RMS 0.000932729 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 0.12061 R2 -0.05649 0.07679 R3 0.25223 -0.12033 0.93385 R4 -0.03607 0.01943 0.02174 0.56125 A1 0.00705 -0.00600 0.04795 -0.00244 0.16142 A2 -0.17421 0.15142 -0.40359 0.02244 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15446 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21925547D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967485 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.70295 -0.00059 0.00000 0.00000 -0.00000 17.70295 R2 16.63169 0.00029 0.00000 0.01868 0.01869 16.65038 R3 1.82570 -0.00234 0.00000 -0.00478 -0.00477 1.82093 R4 1.82093 0.00001 0.00000 -0.00001 -0.00001 1.82093 A1 1.82588 -0.00015 0.00000 0.00004 0.00004 1.82592 A2 2.15409 0.00040 0.00000 -0.01093 -0.01092 2.14317 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017570 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-6.094630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073769 -0.000000 -4.794267 2 8 0 -0.245571 0.000000 4.572157 3 1 0 0.526973 0.000000 3.996232 4 1 0 -0.997816 -0.000000 3.969960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.368000 0.000000 3 H 8.811003 0.963594 0.000000 4 H 8.812806 0.963594 1.525015 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2350912 0.4910149 0.4904564 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8578417970 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8572649458 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003506 0.000000 -0.000660 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766486944 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005594 -0.000000000 0.000303320 2 8 0.000003964 0.000000000 -0.000303369 3 1 0.000001234 -0.000000000 -0.000000262 4 1 0.000000396 -0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303369 RMS 0.000123856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235190 RMS 0.000100992 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6489D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05649 0.07679 R3 0.25221 -0.12032 0.93382 R4 -0.03607 0.01943 0.02174 0.56125 A1 0.00705 -0.00600 0.04794 -0.00244 0.16142 A2 -0.17420 0.15142 -0.40357 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15262 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00001263 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 17.70295 -0.00024 -0.00000 0.00000 0.00000 17.70295 R2 16.65038 -0.00007 0.00001 0.00001 0.00002 16.65040 R3 1.82093 -0.00004 -0.00000 0.00000 -0.00000 1.82093 R4 1.82093 -0.00000 -0.00000 -0.00000 -0.00000 1.82093 A1 1.82592 -0.00000 0.00000 -0.00000 -0.00000 1.82592 A2 2.14317 -0.00010 -0.00001 -0.00001 -0.00001 2.14316 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=-6.401588D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.368 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.811 -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) 104.6173 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.7947 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990187 RMS(Int)= 0.00474824 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00474817 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474817 Iteration 1 RMS(Cart)= 0.00223355 RMS(Int)= 0.00107187 Iteration 2 RMS(Cart)= 0.00050422 RMS(Int)= 0.00116181 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120448 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121507 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121751 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121807 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071841 -0.000000 -4.804362 2 8 0 -0.242705 0.000000 4.576082 3 1 0 0.525678 0.000000 3.990443 4 1 0 -1.001313 -0.000000 3.981919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.382000 0.000000 3 H 8.815079 0.966119 0.000000 4 H 8.835307 0.963595 1.527015 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1526067 0.4895490 0.4889925 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8313657237 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8307889007 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003690 0.000000 -0.009394 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766472828 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006298 -0.000000000 0.000302151 2 8 0.002011708 0.000000000 -0.001701301 3 1 -0.002046737 -0.000000000 0.001469151 4 1 0.000041326 0.000000000 -0.000070001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046737 RMS 0.001056207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339500 RMS 0.000932597 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 0.12060 R2 -0.05649 0.07679 R3 0.25221 -0.12032 0.93382 R4 -0.03607 0.01943 0.02174 0.56125 A1 0.00705 -0.00600 0.04794 -0.00244 0.16142 A2 -0.17420 0.15142 -0.40357 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15441 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21915757D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967426 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.72941 -0.00059 0.00000 0.00000 -0.00000 17.72941 R2 16.65808 0.00029 0.00000 0.01868 0.01869 16.67677 R3 1.82570 -0.00234 0.00000 -0.00478 -0.00477 1.82093 R4 1.82093 0.00001 0.00000 -0.00001 -0.00001 1.82093 A1 1.82592 -0.00015 0.00000 0.00004 0.00004 1.82595 A2 2.15421 0.00040 0.00000 -0.01093 -0.01092 2.14329 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017570 0.001800 NO RMS Displacement 0.009665 0.001200 NO Predicted change in Energy=-6.094148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073573 -0.000000 -4.804773 2 8 0 -0.245636 0.000000 4.575649 3 1 0 0.526917 0.000000 3.999740 4 1 0 -0.997890 -0.000000 3.973466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.382000 0.000000 3 H 8.824967 0.963593 0.000000 4 H 8.826768 0.963592 1.525034 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2245839 0.4895409 0.4889858 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8431591472 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8425823251 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003505 -0.000000 -0.000660 Rot= 1.000000 -0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766478935 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005578 -0.000000000 0.000302045 2 8 0.000003942 0.000000000 -0.000302095 3 1 0.000001238 -0.000000000 -0.000000262 4 1 0.000000398 -0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302095 RMS 0.000123336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234204 RMS 0.000100569 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6482D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05649 0.07679 R3 0.25220 -0.12032 0.93379 R4 -0.03607 0.01943 0.02173 0.56125 A1 0.00705 -0.00600 0.04794 -0.00244 0.16142 A2 -0.17420 0.15141 -0.40355 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15257 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00001268 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 17.72941 -0.00023 -0.00000 0.00000 0.00000 17.72941 R2 16.67677 -0.00007 0.00001 0.00001 0.00002 16.67679 R3 1.82093 -0.00004 -0.00000 0.00000 -0.00000 1.82092 R4 1.82093 -0.00000 -0.00000 -0.00000 -0.00000 1.82092 A1 1.82595 -0.00000 0.00000 -0.00000 -0.00000 1.82595 A2 2.14329 -0.00010 -0.00001 -0.00001 -0.00001 2.14327 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=-6.365325D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.382 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.825 -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) 104.6194 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8014 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990223 RMS(Int)= 0.00474821 Iteration 2 RMS(Cart)= 0.00002466 RMS(Int)= 0.00474814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474814 Iteration 1 RMS(Cart)= 0.00223361 RMS(Int)= 0.00107184 Iteration 2 RMS(Cart)= 0.00050422 RMS(Int)= 0.00116179 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120445 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121505 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121749 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121804 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071648 -0.000000 -4.814868 2 8 0 -0.242770 0.000000 4.579574 3 1 0 0.525623 0.000000 3.993950 4 1 0 -1.001387 -0.000000 3.985426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.396000 0.000000 3 H 8.829043 0.966117 0.000000 4 H 8.849270 0.963594 1.527033 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1421721 0.4880816 0.4875284 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8167273905 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8161505962 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003689 0.000000 -0.009394 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766464853 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006280 -0.000000000 0.000300894 2 8 0.002011713 0.000000000 -0.001699929 3 1 -0.002046728 -0.000000000 0.001469069 4 1 0.000041294 0.000000000 -0.000070034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046728 RMS 0.001055983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339287 RMS 0.000932466 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 0.12060 R2 -0.05649 0.07679 R3 0.25220 -0.12032 0.93379 R4 -0.03607 0.01943 0.02173 0.56125 A1 0.00705 -0.00600 0.04794 -0.00244 0.16142 A2 -0.17420 0.15141 -0.40355 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15436 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21906356D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967370 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.75587 -0.00059 0.00000 0.00000 -0.00000 17.75587 R2 16.68447 0.00029 0.00000 0.01868 0.01868 16.70316 R3 1.82570 -0.00234 0.00000 -0.00478 -0.00477 1.82092 R4 1.82093 0.00001 0.00000 -0.00001 -0.00001 1.82092 A1 1.82595 -0.00015 0.00000 0.00004 0.00004 1.82599 A2 2.15432 0.00040 0.00000 -0.01093 -0.01092 2.14341 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017569 0.001800 NO RMS Displacement 0.009665 0.001200 NO Predicted change in Energy=-6.093685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073378 -0.000000 -4.815278 2 8 0 -0.245702 0.000000 4.579141 3 1 0 0.526861 0.000000 4.003247 4 1 0 -0.997964 -0.000000 3.976972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.396000 0.000000 3 H 8.838930 0.963591 0.000000 4 H 8.840731 0.963591 1.525052 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2141506 0.4880736 0.4875218 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8285207850 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8279439916 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003503 0.000000 -0.000659 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766470959 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005562 -0.000000000 0.000300790 2 8 0.000003915 -0.000000000 -0.000300837 3 1 0.000001247 0.000000000 -0.000000264 4 1 0.000000400 0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300837 RMS 0.000122823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233234 RMS 0.000100152 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6476D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12060 R2 -0.05648 0.07679 R3 0.25218 -0.12031 0.93376 R4 -0.03607 0.01943 0.02172 0.56125 A1 0.00705 -0.00599 0.04793 -0.00244 0.16142 A2 -0.17419 0.15141 -0.40353 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15253 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00001274 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 17.75587 -0.00023 -0.00000 0.00000 0.00000 17.75587 R2 16.70316 -0.00007 0.00001 0.00001 0.00002 16.70318 R3 1.82092 -0.00004 -0.00000 0.00000 -0.00000 1.82092 R4 1.82092 -0.00000 -0.00000 -0.00000 -0.00000 1.82092 A1 1.82599 -0.00000 0.00000 -0.00000 -0.00000 1.82599 A2 2.14341 -0.00010 -0.00001 -0.00001 -0.00002 2.14339 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=-6.327928D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.396 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8389 -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) 104.6215 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8082 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990259 RMS(Int)= 0.00474818 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00474811 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474811 Iteration 1 RMS(Cart)= 0.00223366 RMS(Int)= 0.00107182 Iteration 2 RMS(Cart)= 0.00050423 RMS(Int)= 0.00116177 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120443 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121502 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121746 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121802 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071455 -0.000000 -4.825373 2 8 0 -0.242834 0.000000 4.583066 3 1 0 0.525567 0.000000 3.997457 4 1 0 -1.001461 -0.000000 3.988933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.410000 0.000000 3 H 8.843006 0.966115 0.000000 4 H 8.863233 0.963592 1.527052 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1318152 0.4866209 0.4860710 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8021331141 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8015563482 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003688 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766456911 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006263 -0.000000000 0.000299654 2 8 0.002011717 0.000000000 -0.001698579 3 1 -0.002046716 -0.000000000 0.001468991 4 1 0.000041262 0.000000000 -0.000070066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046716 RMS 0.001055762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339077 RMS 0.000932337 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 0.12060 R2 -0.05648 0.07679 R3 0.25218 -0.12031 0.93376 R4 -0.03607 0.01943 0.02172 0.56125 A1 0.00705 -0.00599 0.04793 -0.00244 0.16142 A2 -0.17419 0.15141 -0.40353 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15432 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21897337D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967319 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.78232 -0.00059 0.00000 0.00000 -0.00000 17.78232 R2 16.71086 0.00029 0.00000 0.01867 0.01868 16.72954 R3 1.82569 -0.00234 0.00000 -0.00478 -0.00477 1.82092 R4 1.82092 0.00001 0.00000 -0.00001 -0.00001 1.82092 A1 1.82599 -0.00015 0.00000 0.00003 0.00003 1.82602 A2 2.15444 0.00040 0.00000 -0.01092 -0.01091 2.14353 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017569 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-6.093242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.073182 -0.000000 -4.825784 2 8 0 -0.245766 0.000000 4.582633 3 1 0 0.526805 0.000000 4.006753 4 1 0 -0.998039 -0.000000 3.980479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.410000 0.000000 3 H 8.852892 0.963589 0.000000 4 H 8.854695 0.963589 1.525070 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.2037888 0.4866129 0.4860644 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.8139265123 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.8133497472 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003502 -0.000000 -0.000659 Rot= 1.000000 -0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766463017 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005547 -0.000000000 0.000299552 2 8 0.000003884 0.000000000 -0.000299595 3 1 0.000001260 -0.000000000 -0.000000268 4 1 0.000000402 -0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299595 RMS 0.000122317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232276 RMS 0.000099740 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6470D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12059 R2 -0.05648 0.07679 R3 0.25217 -0.12030 0.93373 R4 -0.03607 0.01943 0.02171 0.56125 A1 0.00705 -0.00599 0.04792 -0.00244 0.16142 A2 -0.17419 0.15141 -0.40351 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15249 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00001282 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 17.78232 -0.00023 -0.00000 0.00000 0.00000 17.78232 R2 16.72954 -0.00007 0.00001 0.00001 0.00002 16.72957 R3 1.82092 -0.00004 -0.00000 0.00000 -0.00000 1.82092 R4 1.82092 -0.00000 -0.00000 -0.00000 -0.00000 1.82092 A1 1.82602 -0.00000 0.00000 -0.00000 -0.00000 1.82602 A2 2.14353 -0.00010 -0.00001 -0.00001 -0.00002 2.14351 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=-6.289502D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.41 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8529 -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) 104.6235 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.815 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990295 RMS(Int)= 0.00474816 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00474809 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474809 Iteration 1 RMS(Cart)= 0.00223372 RMS(Int)= 0.00107181 Iteration 2 RMS(Cart)= 0.00050423 RMS(Int)= 0.00116175 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120441 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121500 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121744 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121799 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071262 -0.000000 -4.835879 2 8 0 -0.242897 0.000000 4.586558 3 1 0 0.525512 0.000000 4.000962 4 1 0 -1.001535 -0.000000 3.992441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.424000 0.000000 3 H 8.856969 0.966113 0.000000 4 H 8.877197 0.963590 1.527070 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1215336 0.4851667 0.4846200 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7875826998 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7870059619 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003687 0.000000 -0.009395 Rot= 1.000000 0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766449001 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006246 -0.000000000 0.000298431 2 8 0.002011720 0.000000000 -0.001697252 3 1 -0.002046703 -0.000000000 0.001468917 4 1 0.000041230 -0.000000000 -0.000070096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046703 RMS 0.001055545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338869 RMS 0.000932210 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 0.12059 R2 -0.05648 0.07679 R3 0.25217 -0.12030 0.93373 R4 -0.03607 0.01943 0.02171 0.56125 A1 0.00705 -0.00599 0.04792 -0.00244 0.16142 A2 -0.17419 0.15141 -0.40351 0.02245 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15428 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21888651D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967274 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.80878 -0.00059 0.00000 0.00000 -0.00000 17.80878 R2 16.73725 0.00029 0.00000 0.01867 0.01868 16.75592 R3 1.82569 -0.00234 0.00000 -0.00478 -0.00477 1.82092 R4 1.82092 0.00001 0.00000 -0.00001 -0.00001 1.82092 A1 1.82603 -0.00015 0.00000 0.00003 0.00003 1.82606 A2 2.15456 0.00040 0.00000 -0.01092 -0.01091 2.14365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017568 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-6.092815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072986 -0.000000 -4.836289 2 8 0 -0.245831 0.000000 4.586125 3 1 0 0.526748 0.000000 4.010259 4 1 0 -0.998114 -0.000000 3.983987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.424000 0.000000 3 H 8.866854 0.963587 0.000000 4 H 8.868660 0.963587 1.525089 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1934961 0.4851587 0.4846134 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7993761301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7987993930 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003500 0.000000 -0.000659 Rot= 1.000000 0.000000 0.000025 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766455107 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005532 -0.000000000 0.000298329 2 8 0.000003850 -0.000000000 -0.000298367 3 1 0.000001278 0.000000000 -0.000000273 4 1 0.000000404 0.000000000 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298367 RMS 0.000121816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231331 RMS 0.000099334 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6464D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12059 R2 -0.05648 0.07678 R3 0.25216 -0.12030 0.93371 R4 -0.03607 0.01944 0.02171 0.56125 A1 0.00705 -0.00599 0.04792 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40350 0.02245 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15245 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00001291 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 17.80878 -0.00023 -0.00000 0.00000 0.00000 17.80878 R2 16.75592 -0.00007 0.00001 0.00001 0.00002 16.75595 R3 1.82092 -0.00004 -0.00000 0.00000 -0.00000 1.82091 R4 1.82092 -0.00000 -0.00000 -0.00000 -0.00000 1.82092 A1 1.82606 -0.00000 0.00000 -0.00000 -0.00000 1.82606 A2 2.14365 -0.00010 -0.00001 -0.00001 -0.00002 2.14363 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=-6.250198D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.424 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8669 -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) 104.6255 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8219 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990331 RMS(Int)= 0.00474813 Iteration 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.00474806 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474806 Iteration 1 RMS(Cart)= 0.00223377 RMS(Int)= 0.00107179 Iteration 2 RMS(Cart)= 0.00050424 RMS(Int)= 0.00116173 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120438 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121498 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121742 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121797 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071068 -0.000000 -4.846384 2 8 0 -0.242961 0.000000 4.590050 3 1 0 0.525456 0.000000 4.004467 4 1 0 -1.001609 -0.000000 3.995949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.438000 0.000000 3 H 8.870930 0.966112 0.000000 4 H 8.891163 0.963589 1.527088 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1113242 0.4837190 0.4831756 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7730759520 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7724992419 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003686 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000025 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766441123 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006229 -0.000000000 0.000297223 2 8 0.002011721 0.000000000 -0.001695945 3 1 -0.002046689 -0.000000000 0.001468847 4 1 0.000041197 0.000000000 -0.000070124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046689 RMS 0.001055331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338664 RMS 0.000932085 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 0.12059 R2 -0.05648 0.07678 R3 0.25216 -0.12030 0.93371 R4 -0.03607 0.01944 0.02171 0.56125 A1 0.00705 -0.00599 0.04792 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40350 0.02245 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15424 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21880280D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967237 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.83523 -0.00059 0.00000 0.00000 -0.00000 17.83523 R2 16.76363 0.00029 0.00000 0.01867 0.01868 16.78231 R3 1.82569 -0.00234 0.00000 -0.00478 -0.00477 1.82091 R4 1.82092 0.00001 0.00000 -0.00001 -0.00001 1.82091 A1 1.82606 -0.00015 0.00000 0.00003 0.00003 1.82610 A2 2.15468 0.00040 0.00000 -0.01092 -0.01091 2.14377 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017568 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.092403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072789 -0.000000 -4.846795 2 8 0 -0.245895 0.000000 4.589618 3 1 0 0.526691 0.000000 4.013763 4 1 0 -0.998189 -0.000000 3.987496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.438000 0.000000 3 H 8.880814 0.963586 0.000000 4 H 8.882626 0.963586 1.525107 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1832692 0.4837110 0.4831690 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7848694410 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7842927316 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003499 -0.000000 -0.000659 Rot= 1.000000 -0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766447229 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005518 0.000000000 0.000297123 2 8 0.000003812 -0.000000000 -0.000297153 3 1 0.000001300 -0.000000000 -0.000000281 4 1 0.000000406 -0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297153 RMS 0.000121322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230397 RMS 0.000098933 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= -6.11D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6459D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12059 R2 -0.05648 0.07678 R3 0.25215 -0.12029 0.93369 R4 -0.03607 0.01944 0.02170 0.56125 A1 0.00705 -0.00599 0.04791 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40349 0.02245 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15243 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00001300 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 17.83523 -0.00023 -0.00000 0.00000 0.00000 17.83524 R2 16.78231 -0.00007 0.00001 0.00001 0.00002 16.78233 R3 1.82091 -0.00004 -0.00000 0.00000 -0.00000 1.82091 R4 1.82091 -0.00000 -0.00000 -0.00000 -0.00000 1.82091 A1 1.82610 -0.00000 0.00000 -0.00000 -0.00000 1.82610 A2 2.14377 -0.00010 -0.00001 -0.00001 -0.00002 2.14375 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 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.210290D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.438 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8808 -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) 104.6275 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8288 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990367 RMS(Int)= 0.00474810 Iteration 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.00474803 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474803 Iteration 1 RMS(Cart)= 0.00223383 RMS(Int)= 0.00107177 Iteration 2 RMS(Cart)= 0.00050425 RMS(Int)= 0.00116171 Iteration 3 RMS(Cart)= 0.00011387 RMS(Int)= 0.00120436 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121496 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121740 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121795 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070874 -0.000000 -4.856890 2 8 0 -0.243024 0.000000 4.593542 3 1 0 0.525399 0.000000 4.007971 4 1 0 -1.001683 -0.000000 3.999459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.452000 0.000000 3 H 8.884891 0.966110 0.000000 4 H 8.905129 0.963587 1.527106 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.1011839 0.4822777 0.4817375 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7586126759 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7580359932 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003685 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766433277 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006213 0.000000000 0.000296028 2 8 0.002011722 0.000000000 -0.001694657 3 1 -0.002046674 -0.000000000 0.001468781 4 1 0.000041165 0.000000000 -0.000070152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046674 RMS 0.001055121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338462 RMS 0.000931962 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 0.12059 R2 -0.05648 0.07678 R3 0.25215 -0.12029 0.93369 R4 -0.03607 0.01944 0.02170 0.56125 A1 0.00705 -0.00599 0.04791 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40349 0.02245 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56108 1.15422 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21872218D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967207 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005496 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.86169 -0.00059 0.00000 0.00000 -0.00000 17.86169 R2 16.79001 0.00029 0.00000 0.01867 0.01868 16.80869 R3 1.82568 -0.00234 0.00000 -0.00478 -0.00477 1.82091 R4 1.82092 0.00001 0.00000 -0.00001 -0.00001 1.82091 A1 1.82610 -0.00015 0.00000 0.00003 0.00003 1.82613 A2 2.15480 0.00040 0.00000 -0.01092 -0.01091 2.14389 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017568 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.092007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072593 -0.000000 -4.857300 2 8 0 -0.245959 -0.000000 4.593110 3 1 0 0.526634 0.000000 4.017267 4 1 0 -0.998264 -0.000000 3.991005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.452000 0.000000 3 H 8.894775 0.963584 0.000000 4 H 8.896593 0.963584 1.525125 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1731064 0.4822698 0.4817310 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7704062489 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7698295670 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003497 -0.000000 -0.000658 Rot= 1.000000 -0.000000 0.000025 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766439382 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005504 0.000000000 0.000295929 2 8 0.000003772 0.000000000 -0.000295952 3 1 0.000001324 -0.000000000 -0.000000289 4 1 0.000000407 -0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295952 RMS 0.000120833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229474 RMS 0.000098537 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6454D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12058 R2 -0.05647 0.07678 R3 0.25214 -0.12029 0.93368 R4 -0.03607 0.01944 0.02169 0.56125 A1 0.00704 -0.00599 0.04791 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00001311 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 17.86169 -0.00023 -0.00000 0.00000 0.00000 17.86169 R2 16.80869 -0.00007 0.00001 0.00001 0.00002 16.80871 R3 1.82091 -0.00004 -0.00000 0.00000 -0.00000 1.82091 R4 1.82091 -0.00000 -0.00000 -0.00000 -0.00000 1.82091 A1 1.82613 -0.00000 0.00000 -0.00000 -0.00000 1.82613 A2 2.14389 -0.00010 -0.00001 -0.00001 -0.00002 2.14387 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 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.170061D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.452 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.8948 -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) 104.6295 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8357 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990402 RMS(Int)= 0.00474808 Iteration 2 RMS(Cart)= 0.00002468 RMS(Int)= 0.00474801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474801 Iteration 1 RMS(Cart)= 0.00223389 RMS(Int)= 0.00107175 Iteration 2 RMS(Cart)= 0.00050426 RMS(Int)= 0.00116169 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120434 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121494 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121738 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121793 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070680 -0.000000 -4.867395 2 8 0 -0.243086 -0.000000 4.597035 3 1 0 0.525343 0.000000 4.011474 4 1 0 -1.001758 -0.000000 4.002969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.466000 0.000000 3 H 8.898851 0.966108 0.000000 4 H 8.919095 0.963585 1.527124 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0911097 0.4808429 0.4803059 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7441926786 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7436160230 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003683 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000025 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766425463 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006197 0.000000000 0.000294846 2 8 0.002011723 0.000000000 -0.001693386 3 1 -0.002046659 -0.000000000 0.001468718 4 1 0.000041133 -0.000000000 -0.000070178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046659 RMS 0.001054914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338263 RMS 0.000931841 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 0.12058 R2 -0.05647 0.07678 R3 0.25214 -0.12029 0.93368 R4 -0.03607 0.01944 0.02169 0.56125 A1 0.00704 -0.00599 0.04791 -0.00244 0.16142 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21864441D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967185 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.88815 -0.00059 0.00000 0.00000 -0.00000 17.88815 R2 16.81639 0.00029 0.00000 0.01867 0.01868 16.83507 R3 1.82568 -0.00234 0.00000 -0.00478 -0.00477 1.82091 R4 1.82091 0.00001 0.00000 -0.00001 -0.00001 1.82091 A1 1.82613 -0.00015 0.00000 0.00003 0.00003 1.82616 A2 2.15492 0.00040 0.00000 -0.01092 -0.01091 2.14401 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017568 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.091625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072396 -0.000000 -4.867805 2 8 0 -0.246022 0.000000 4.596602 3 1 0 0.526577 0.000000 4.020770 4 1 0 -0.998340 -0.000000 3.994515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.466000 0.000000 3 H 8.908734 0.963582 0.000000 4 H 8.910561 0.963582 1.525142 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1630047 0.4808351 0.4802994 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7559863577 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7554097028 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003496 0.000000 -0.000658 Rot= 1.000000 0.000000 0.000026 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766431568 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005490 0.000000000 0.000294748 2 8 0.000003731 -0.000000000 -0.000294762 3 1 0.000001350 0.000000000 -0.000000298 4 1 0.000000409 0.000000000 0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294762 RMS 0.000120349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228561 RMS 0.000098145 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6450D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93368 R4 -0.03608 0.01944 0.02169 0.56125 A1 0.00704 -0.00599 0.04790 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38984 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001321 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 17.88815 -0.00023 -0.00000 0.00000 0.00000 17.88815 R2 16.83507 -0.00007 0.00001 0.00001 0.00002 16.83509 R3 1.82091 -0.00004 -0.00000 0.00000 -0.00000 1.82090 R4 1.82091 -0.00000 -0.00000 -0.00000 -0.00000 1.82091 A1 1.82616 -0.00000 0.00000 -0.00000 -0.00000 1.82616 A2 2.14401 -0.00010 -0.00001 -0.00001 -0.00002 2.14399 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 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.129444D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.466 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9087 -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) 104.6315 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8427 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990437 RMS(Int)= 0.00474806 Iteration 2 RMS(Cart)= 0.00002469 RMS(Int)= 0.00474799 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474799 Iteration 1 RMS(Cart)= 0.00223395 RMS(Int)= 0.00107174 Iteration 2 RMS(Cart)= 0.00050427 RMS(Int)= 0.00116167 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120433 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121492 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121736 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121791 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070486 -0.000000 -4.877901 2 8 0 -0.243149 -0.000000 4.600527 3 1 0 0.525286 0.000000 4.014976 4 1 0 -1.001833 -0.000000 4.006479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.480000 0.000000 3 H 8.912811 0.966106 0.000000 4 H 8.933063 0.963584 1.527142 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0810991 0.4794145 0.4788807 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7298157705 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7292391417 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003682 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766417680 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006181 0.000000000 0.000293674 2 8 0.002011724 0.000000000 -0.001692130 3 1 -0.002046643 -0.000000000 0.001468659 4 1 0.000041100 -0.000000000 -0.000070203 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046643 RMS 0.001054709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338066 RMS 0.000931721 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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93368 R4 -0.03608 0.01944 0.02169 0.56125 A1 0.00704 -0.00599 0.04790 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38984 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15419 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21856915D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967173 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005497 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.91460 -0.00058 0.00000 0.00000 -0.00000 17.91460 R2 16.84277 0.00029 0.00000 0.01867 0.01867 16.86145 R3 1.82568 -0.00234 0.00000 -0.00478 -0.00477 1.82090 R4 1.82091 0.00001 0.00000 -0.00001 -0.00001 1.82090 A1 1.82617 -0.00015 0.00000 0.00003 0.00003 1.82620 A2 2.15504 0.00040 0.00000 -0.01092 -0.01091 2.14413 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017568 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.091256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072200 -0.000000 -4.878311 2 8 0 -0.246086 -0.000000 4.600094 3 1 0 0.526519 0.000000 4.024273 4 1 0 -0.998416 -0.000000 3.998025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.480000 0.000000 3 H 8.922693 0.963581 0.000000 4 H 8.924529 0.963581 1.525160 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1529621 0.4794067 0.4788742 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7416095756 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7410329476 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003495 -0.000000 -0.000658 Rot= 1.000000 -0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766423784 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005476 0.000000000 0.000293578 2 8 0.000003688 0.000000000 -0.000293583 3 1 0.000001378 -0.000000000 -0.000000308 4 1 0.000000411 -0.000000000 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293583 RMS 0.000119870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227656 RMS 0.000097756 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6447D-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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93369 R4 -0.03608 0.01944 0.02168 0.56125 A1 0.00704 -0.00599 0.04790 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38984 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15241 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001333 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 17.91460 -0.00023 -0.00000 0.00000 0.00000 17.91460 R2 16.86145 -0.00007 0.00001 0.00001 0.00002 16.86147 R3 1.82090 -0.00004 -0.00000 0.00000 -0.00000 1.82090 R4 1.82090 -0.00000 -0.00000 -0.00000 -0.00000 1.82090 A1 1.82620 -0.00000 0.00000 -0.00000 -0.00000 1.82620 A2 2.14413 -0.00010 -0.00001 -0.00001 -0.00002 2.14412 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 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.088600D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.48 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9227 -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) 104.6335 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8497 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990472 RMS(Int)= 0.00474803 Iteration 2 RMS(Cart)= 0.00002469 RMS(Int)= 0.00474796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474796 Iteration 1 RMS(Cart)= 0.00223401 RMS(Int)= 0.00107172 Iteration 2 RMS(Cart)= 0.00050428 RMS(Int)= 0.00116165 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120431 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121490 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121734 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121789 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070292 -0.000000 -4.888406 2 8 0 -0.243211 -0.000000 4.604019 3 1 0 0.525229 0.000000 4.018478 4 1 0 -1.001907 -0.000000 4.009990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.494000 0.000000 3 H 8.926770 0.966105 0.000000 4 H 8.947031 0.963582 1.527160 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0711492 0.4779925 0.4774618 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7154817626 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7149051603 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003681 -0.000000 -0.009395 Rot= 1.000000 -0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766409927 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006165 0.000000000 0.000292513 2 8 0.002011725 0.000000000 -0.001690888 3 1 -0.002046627 -0.000000000 0.001468603 4 1 0.000041067 -0.000000000 -0.000070228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046627 RMS 0.001054508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337872 RMS 0.000931603 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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93369 R4 -0.03608 0.01944 0.02168 0.56125 A1 0.00704 -0.00599 0.04790 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38984 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56108 1.15420 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21849624D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967169 RMS(Int)= 0.00005718 Iteration 2 RMS(Cart)= 0.00005498 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.94106 -0.00058 0.00000 0.00000 -0.00000 17.94106 R2 16.86915 0.00029 0.00000 0.01867 0.01867 16.88783 R3 1.82567 -0.00234 0.00000 -0.00478 -0.00477 1.82090 R4 1.82091 0.00001 0.00000 -0.00001 -0.00001 1.82090 A1 1.82620 -0.00015 0.00000 0.00003 0.00003 1.82623 A2 2.15516 0.00040 0.00000 -0.01092 -0.01091 2.14425 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017569 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.090898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.072003 -0.000000 -4.888816 2 8 0 -0.246149 -0.000000 4.603587 3 1 0 0.526461 0.000000 4.027775 4 1 0 -0.998491 -0.000000 4.001536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.494000 0.000000 3 H 8.936652 0.963579 0.000000 4 H 8.938497 0.963579 1.525178 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1429763 0.4779847 0.4774554 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7272757120 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7266991105 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003493 0.000000 -0.000658 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766416031 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005463 0.000000000 0.000292417 2 8 0.000003643 0.000000000 -0.000292412 3 1 0.000001408 -0.000000000 -0.000000319 4 1 0.000000412 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292417 RMS 0.000119394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226758 RMS 0.000097370 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6444D-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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93371 R4 -0.03608 0.01944 0.02167 0.56125 A1 0.00704 -0.00599 0.04789 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15243 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.94106 -0.00023 -0.00000 0.00000 0.00000 17.94106 R2 16.88783 -0.00007 0.00001 0.00001 0.00002 16.88785 R3 1.82090 -0.00004 -0.00000 0.00000 -0.00000 1.82090 R4 1.82090 -0.00000 -0.00000 -0.00000 -0.00000 1.82090 A1 1.82623 -0.00000 0.00000 -0.00000 -0.00000 1.82623 A2 2.14425 -0.00010 -0.00001 -0.00001 -0.00002 2.14424 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 0.000023 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.047343D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.494 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9367 -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) 104.6355 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8567 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990506 RMS(Int)= 0.00474801 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00474794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474794 Iteration 1 RMS(Cart)= 0.00223407 RMS(Int)= 0.00107171 Iteration 2 RMS(Cart)= 0.00050428 RMS(Int)= 0.00116164 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120429 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121488 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121732 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121787 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070098 -0.000000 -4.898911 2 8 0 -0.243273 -0.000000 4.607512 3 1 0 0.525172 0.000000 4.021980 4 1 0 -1.001982 -0.000000 4.013502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.508000 0.000000 3 H 8.940729 0.966103 0.000000 4 H 8.961000 0.963580 1.527177 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0612574 0.4765767 0.4760492 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7011904699 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7006138938 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003680 -0.000000 -0.009396 Rot= 1.000000 -0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766402205 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006149 0.000000000 0.000291360 2 8 0.002011726 0.000000000 -0.001689658 3 1 -0.002046611 -0.000000000 0.001468549 4 1 0.000041035 -0.000000000 -0.000070251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046611 RMS 0.001054308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337680 RMS 0.000931486 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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93371 R4 -0.03608 0.01944 0.02167 0.56125 A1 0.00704 -0.00599 0.04789 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40348 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56109 1.15422 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21842534D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967176 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005498 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.96752 -0.00058 0.00000 0.00000 -0.00000 17.96752 R2 16.89553 0.00029 0.00000 0.01867 0.01867 16.91420 R3 1.82567 -0.00234 0.00000 -0.00478 -0.00477 1.82090 R4 1.82090 0.00001 0.00000 -0.00001 -0.00001 1.82090 A1 1.82623 -0.00015 0.00000 0.00003 0.00003 1.82627 A2 2.15529 0.00040 0.00000 -0.01092 -0.01091 2.14438 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017569 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.090550D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071806 -0.000000 -4.899321 2 8 0 -0.246212 -0.000000 4.607079 3 1 0 0.526403 0.000000 4.031277 4 1 0 -0.998567 -0.000000 4.005047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.508000 0.000000 3 H 8.950611 0.963578 0.000000 4 H 8.952466 0.963577 1.525195 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1330454 0.4765690 0.4760428 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.7129845802 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.7124080049 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003492 0.000000 -0.000658 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766408309 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005450 0.000000000 0.000291265 2 8 0.000003597 0.000000000 -0.000291250 3 1 0.000001439 -0.000000000 -0.000000330 4 1 0.000000413 -0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291265 RMS 0.000118921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225867 RMS 0.000096988 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6441D-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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93374 R4 -0.03608 0.01944 0.02167 0.56125 A1 0.00704 -0.00599 0.04789 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40349 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15246 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001358 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 17.96752 -0.00023 -0.00000 0.00000 0.00000 17.96752 R2 16.91420 -0.00007 0.00001 0.00001 0.00002 16.91423 R3 1.82090 -0.00004 -0.00000 0.00000 -0.00000 1.82090 R4 1.82090 -0.00000 -0.00000 -0.00000 -0.00000 1.82090 A1 1.82627 -0.00000 0.00000 -0.00000 -0.00000 1.82627 A2 2.14438 -0.00010 -0.00001 -0.00001 -0.00002 2.14436 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 0.000013 0.001200 YES Predicted change in Energy=-6.005285D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.508 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9506 -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) 104.6375 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8637 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990541 RMS(Int)= 0.00474799 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00474792 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474792 Iteration 1 RMS(Cart)= 0.00223413 RMS(Int)= 0.00107170 Iteration 2 RMS(Cart)= 0.00050429 RMS(Int)= 0.00116162 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120427 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121486 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121730 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121786 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069904 -0.000000 -4.909416 2 8 0 -0.243335 -0.000000 4.611004 3 1 0 0.525114 0.000000 4.025481 4 1 0 -1.002057 -0.000000 4.017014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.522000 0.000000 3 H 8.954688 0.966101 0.000000 4 H 8.974969 0.963579 1.527195 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0514216 0.4751673 0.4746428 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6869417114 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6863651613 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003679 -0.000000 -0.009396 Rot= 1.000000 -0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766394513 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006133 0.000000000 0.000290215 2 8 0.002011725 0.000000000 -0.001688438 3 1 -0.002046594 -0.000000000 0.001468496 4 1 0.000041002 -0.000000000 -0.000070273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046594 RMS 0.001054110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337489 RMS 0.000931370 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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12029 0.93374 R4 -0.03608 0.01944 0.02167 0.56125 A1 0.00704 -0.00599 0.04789 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40349 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01518 0.15878 0.56109 1.15425 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21835606D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967192 RMS(Int)= 0.00005719 Iteration 2 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 17.99397 -0.00058 0.00000 0.00000 -0.00000 17.99397 R2 16.92191 0.00029 0.00000 0.01867 0.01867 16.94058 R3 1.82567 -0.00234 0.00000 -0.00478 -0.00477 1.82089 R4 1.82090 0.00001 0.00000 -0.00001 -0.00001 1.82089 A1 1.82627 -0.00015 0.00000 0.00003 0.00003 1.82630 A2 2.15541 0.00040 0.00000 -0.01092 -0.01091 2.14450 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017570 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.090210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071609 -0.000000 -4.909826 2 8 0 -0.246275 -0.000000 4.610572 3 1 0 0.526345 0.000000 4.034778 4 1 0 -0.998643 -0.000000 4.008558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.522000 0.000000 3 H 8.964569 0.963576 0.000000 4 H 8.966435 0.963576 1.525213 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1231677 0.4751596 0.4746364 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6987359981 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6981594486 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003491 -0.000000 -0.000657 Rot= 1.000000 -0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766400617 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005436 0.000000000 0.000290120 2 8 0.000003548 0.000000000 -0.000290094 3 1 0.000001474 -0.000000000 -0.000000342 4 1 0.000000414 -0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290120 RMS 0.000118451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224981 RMS 0.000096607 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6440D-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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12030 0.93378 R4 -0.03608 0.01944 0.02166 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40351 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01510 0.15878 0.56108 1.15250 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001371 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 17.99397 -0.00022 -0.00000 0.00000 0.00000 17.99397 R2 16.94058 -0.00006 0.00001 0.00001 0.00003 16.94061 R3 1.82089 -0.00004 -0.00000 0.00000 -0.00000 1.82089 R4 1.82089 -0.00000 -0.00000 -0.00000 -0.00000 1.82089 A1 1.82630 -0.00000 0.00000 -0.00000 -0.00000 1.82630 A2 2.14450 -0.00009 -0.00001 -0.00001 -0.00002 2.14448 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=-5.962337D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.522 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9646 -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) 104.6394 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8707 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990575 RMS(Int)= 0.00474797 Iteration 2 RMS(Cart)= 0.00002470 RMS(Int)= 0.00474790 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474790 Iteration 1 RMS(Cart)= 0.00223419 RMS(Int)= 0.00107168 Iteration 2 RMS(Cart)= 0.00050430 RMS(Int)= 0.00116161 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120426 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121485 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121729 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121784 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069709 -0.000000 -4.919922 2 8 0 -0.243397 -0.000000 4.614496 3 1 0 0.525057 0.000000 4.028982 4 1 0 -1.002132 -0.000000 4.020525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.536000 0.000000 3 H 8.968646 0.966100 0.000000 4 H 8.988938 0.963577 1.527212 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0416395 0.4737640 0.4732427 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6727353063 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6721587818 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003678 0.000000 -0.009396 Rot= 1.000000 0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766386852 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006117 0.000000000 0.000289076 2 8 0.002011722 0.000000000 -0.001687225 3 1 -0.002046575 -0.000000000 0.001468444 4 1 0.000040970 -0.000000000 -0.000070295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046575 RMS 0.001053912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337297 RMS 0.000931253 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 0.12058 R2 -0.05647 0.07678 R3 0.25213 -0.12030 0.93378 R4 -0.03608 0.01944 0.02166 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17418 0.15140 -0.40351 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38985 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15429 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21828801D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967221 RMS(Int)= 0.00005720 Iteration 2 RMS(Cart)= 0.00005500 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.02043 -0.00058 0.00000 0.00000 -0.00000 18.02043 R2 16.94829 0.00029 0.00000 0.01867 0.01867 16.96696 R3 1.82566 -0.00234 0.00000 -0.00478 -0.00477 1.82089 R4 1.82090 0.00001 0.00000 -0.00001 -0.00001 1.82089 A1 1.82630 -0.00015 0.00000 0.00003 0.00003 1.82634 A2 2.15553 0.00040 0.00000 -0.01092 -0.01091 2.14462 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017571 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.089876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071413 -0.000000 -4.920331 2 8 0 -0.246337 -0.000000 4.614064 3 1 0 0.526287 0.000000 4.038280 4 1 0 -0.998719 -0.000000 4.012069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.536000 0.000000 3 H 8.978528 0.963574 0.000000 4 H 8.980405 0.963574 1.525230 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1133411 0.4737564 0.4732363 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6845297815 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6839532577 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003490 0.000000 -0.000657 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766392955 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005422 0.000000000 0.000288982 2 8 0.000003496 -0.000000000 -0.000288941 3 1 0.000001511 0.000000000 -0.000000356 4 1 0.000000415 0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288982 RMS 0.000117984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224100 RMS 0.000096229 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6439D-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 0.12058 R2 -0.05647 0.07678 R3 0.25214 -0.12030 0.93383 R4 -0.03608 0.01944 0.02165 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17418 0.15141 -0.40353 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15256 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001385 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 18.02043 -0.00022 -0.00000 0.00000 0.00000 18.02043 R2 16.96696 -0.00006 0.00001 0.00001 0.00003 16.96698 R3 1.82089 -0.00004 -0.00000 0.00000 -0.00000 1.82089 R4 1.82089 -0.00000 -0.00000 -0.00000 -0.00000 1.82089 A1 1.82634 -0.00000 0.00000 -0.00000 -0.00000 1.82634 A2 2.14462 -0.00009 -0.00001 -0.00001 -0.00002 2.14460 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=-5.919692D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.536 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9785 -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) 104.6413 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8777 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990609 RMS(Int)= 0.00474795 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00474788 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474788 Iteration 1 RMS(Cart)= 0.00223425 RMS(Int)= 0.00107167 Iteration 2 RMS(Cart)= 0.00050431 RMS(Int)= 0.00116159 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120424 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121483 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121727 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121782 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069515 -0.000000 -4.930427 2 8 0 -0.243459 -0.000000 4.617989 3 1 0 0.524999 0.000000 4.032483 4 1 0 -1.002207 -0.000000 4.024037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.550000 0.000000 3 H 8.982605 0.966098 0.000000 4 H 9.002907 0.963576 1.527230 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0319080 0.4723670 0.4718487 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6585710632 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6579945641 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003677 -0.000000 -0.009396 Rot= 1.000000 -0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766379221 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006100 0.000000000 0.000287942 2 8 0.002011718 0.000000000 -0.001686019 3 1 -0.002046555 -0.000000000 0.001468393 4 1 0.000040937 -0.000000000 -0.000070316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046555 RMS 0.001053716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337105 RMS 0.000931138 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 0.12058 R2 -0.05647 0.07678 R3 0.25214 -0.12030 0.93383 R4 -0.03608 0.01944 0.02165 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17418 0.15141 -0.40353 0.02246 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38986 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15434 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21822064D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967260 RMS(Int)= 0.00005721 Iteration 2 RMS(Cart)= 0.00005501 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.04688 -0.00058 0.00000 0.00000 -0.00000 18.04688 R2 16.97466 0.00029 0.00000 0.01867 0.01867 16.99334 R3 1.82566 -0.00234 0.00000 -0.00478 -0.00477 1.82089 R4 1.82089 0.00001 0.00000 -0.00001 -0.00001 1.82089 A1 1.82634 -0.00015 0.00000 0.00003 0.00003 1.82637 A2 2.15565 0.00040 0.00000 -0.01092 -0.01091 2.14474 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017572 0.001800 NO RMS Displacement 0.009663 0.001200 NO Predicted change in Energy=-6.089545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071216 -0.000000 -4.930836 2 8 0 -0.246400 -0.000000 4.617557 3 1 0 0.526228 0.000000 4.041781 4 1 0 -0.998794 -0.000000 4.015580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.550000 0.000000 3 H 8.992486 0.963573 0.000000 4 H 8.994374 0.963573 1.525248 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.1035625 0.4723594 0.4718424 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6703657301 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6697892317 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003489 -0.000000 -0.000657 Rot= 1.000000 -0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766385323 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005408 0.000000000 0.000287848 2 8 0.000003443 0.000000000 -0.000287793 3 1 0.000001549 -0.000000000 -0.000000371 4 1 0.000000416 -0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287848 RMS 0.000117518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223223 RMS 0.000095852 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6439D-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 0.12058 R2 -0.05648 0.07679 R3 0.25215 -0.12031 0.93389 R4 -0.03608 0.01944 0.02165 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17419 0.15141 -0.40356 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15263 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001396 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 18.04688 -0.00022 -0.00000 0.00000 0.00000 18.04688 R2 16.99334 -0.00006 0.00001 0.00002 0.00003 16.99336 R3 1.82089 -0.00004 -0.00000 0.00000 -0.00000 1.82089 R4 1.82089 -0.00000 -0.00000 -0.00000 -0.00000 1.82089 A1 1.82637 -0.00000 0.00000 -0.00000 -0.00000 1.82637 A2 2.14474 -0.00009 -0.00001 -0.00001 -0.00002 2.14473 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=-5.878910D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.55 -DE/DX = -0.0002 ! ! R2 R(1,3) 8.9925 -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) 104.6433 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8846 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990643 RMS(Int)= 0.00474793 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00474786 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474786 Iteration 1 RMS(Cart)= 0.00223430 RMS(Int)= 0.00107166 Iteration 2 RMS(Cart)= 0.00050432 RMS(Int)= 0.00116158 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120422 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121482 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121725 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121781 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069321 -0.000000 -4.940932 2 8 0 -0.243521 -0.000000 4.621481 3 1 0 0.524942 0.000000 4.035983 4 1 0 -1.002282 0.000000 4.027549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.564000 0.000000 3 H 8.996564 0.966096 0.000000 4 H 9.016877 0.963574 1.527247 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0222237 0.4709762 0.4704609 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6444487827 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6438723087 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003676 -0.000000 -0.009396 Rot= 1.000000 -0.000000 -0.000026 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766371619 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006083 0.000000000 0.000286812 2 8 0.002011717 0.000000000 -0.001684820 3 1 -0.002046538 -0.000000000 0.001468344 4 1 0.000040904 -0.000000000 -0.000070335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046538 RMS 0.001053522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336917 RMS 0.000931024 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 0.12058 R2 -0.05648 0.07679 R3 0.25215 -0.12031 0.93389 R4 -0.03608 0.01944 0.02165 0.56125 A1 0.00704 -0.00599 0.04788 -0.00244 0.16141 A2 -0.17419 0.15141 -0.40356 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38987 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15442 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21815170D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967307 RMS(Int)= 0.00005722 Iteration 2 RMS(Cart)= 0.00005502 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.07334 -0.00058 0.00000 0.00000 -0.00000 18.07334 R2 17.00104 0.00029 0.00000 0.01867 0.01867 17.01971 R3 1.82566 -0.00234 0.00000 -0.00478 -0.00477 1.82089 R4 1.82089 0.00001 0.00000 -0.00001 -0.00001 1.82089 A1 1.82637 -0.00015 0.00000 0.00003 0.00003 1.82640 A2 2.15577 0.00041 0.00000 -0.01092 -0.01091 2.14486 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017573 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-6.089207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.071019 -0.000000 -4.941341 2 8 0 -0.246463 -0.000000 4.621049 3 1 0 0.526170 0.000000 4.045283 4 1 0 -0.998870 -0.000000 4.019091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.564000 0.000000 3 H 9.006445 0.963571 0.000000 4 H 9.008344 0.963571 1.525265 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0938267 0.4709686 0.4704546 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6562436258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6556671525 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003488 0.000000 -0.000657 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766377721 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005394 0.000000000 0.000286719 2 8 0.000003396 0.000000000 -0.000286652 3 1 0.000001581 -0.000000000 -0.000000383 4 1 0.000000417 -0.000000000 0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286719 RMS 0.000117054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222349 RMS 0.000095477 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6439D-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 0.12059 R2 -0.05648 0.07679 R3 0.25217 -0.12032 0.93396 R4 -0.03608 0.01945 0.02164 0.56125 A1 0.00704 -0.00598 0.04787 -0.00244 0.16141 A2 -0.17419 0.15141 -0.40359 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15271 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001407 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 18.07334 -0.00022 -0.00000 0.00000 0.00000 18.07334 R2 17.01971 -0.00006 0.00001 0.00002 0.00003 17.01974 R3 1.82089 -0.00004 -0.00000 0.00000 -0.00000 1.82088 R4 1.82089 -0.00000 -0.00000 -0.00000 -0.00000 1.82088 A1 1.82640 -0.00000 0.00000 -0.00000 -0.00000 1.82640 A2 2.14486 -0.00009 -0.00001 -0.00001 -0.00002 2.14485 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=-5.839369D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.564 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0064 -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) 104.6452 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8916 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990677 RMS(Int)= 0.00474791 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00474784 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474784 Iteration 1 RMS(Cart)= 0.00223436 RMS(Int)= 0.00107164 Iteration 2 RMS(Cart)= 0.00050433 RMS(Int)= 0.00116156 Iteration 3 RMS(Cart)= 0.00011388 RMS(Int)= 0.00120421 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121480 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121724 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121779 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069126 -0.000000 -4.951437 2 8 0 -0.243582 -0.000000 4.624974 3 1 0 0.524884 0.000000 4.039484 4 1 0 -1.002357 -0.000000 4.031061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.578000 0.000000 3 H 9.010522 0.966095 0.000000 4 H 9.030847 0.963572 1.527264 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0125835 0.4695915 0.4690792 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6303682759 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6297918266 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003675 0.000000 -0.009396 Rot= 1.000000 0.000000 -0.000026 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766364048 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006066 0.000000000 0.000285684 2 8 0.002011719 0.000000000 -0.001683628 3 1 -0.002046523 -0.000000000 0.001468297 4 1 0.000040870 -0.000000000 -0.000070353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046523 RMS 0.001053330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336733 RMS 0.000930912 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 0.12059 R2 -0.05648 0.07679 R3 0.25217 -0.12032 0.93396 R4 -0.03608 0.01945 0.02164 0.56125 A1 0.00704 -0.00598 0.04787 -0.00244 0.16141 A2 -0.17419 0.15141 -0.40359 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38988 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15450 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21807671D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967356 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00005503 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.09980 -0.00058 0.00000 0.00000 -0.00000 18.09980 R2 17.02742 0.00029 0.00000 0.01867 0.01867 17.04609 R3 1.82565 -0.00234 0.00000 -0.00478 -0.00477 1.82088 R4 1.82089 0.00001 0.00000 -0.00001 -0.00001 1.82088 A1 1.82640 -0.00015 0.00000 0.00003 0.00003 1.82644 A2 2.15589 0.00041 0.00000 -0.01092 -0.01091 2.14498 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017575 0.001800 NO RMS Displacement 0.009664 0.001200 NO Predicted change in Energy=-6.088838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070822 -0.000000 -4.951846 2 8 0 -0.246526 -0.000000 4.624542 3 1 0 0.526112 0.000000 4.048784 4 1 0 -0.998946 -0.000000 4.022602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.578000 0.000000 3 H 9.020403 0.963569 0.000000 4 H 9.022313 0.963570 1.525282 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0841279 0.4695839 0.4690729 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6421632650 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6415868164 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003487 -0.000000 -0.000657 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766370149 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005379 0.000000000 0.000285594 2 8 0.000003358 0.000000000 -0.000285518 3 1 0.000001602 -0.000000000 -0.000000391 4 1 0.000000419 -0.000000000 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285594 RMS 0.000116593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221478 RMS 0.000095103 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6440D-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 0.12059 R2 -0.05648 0.07679 R3 0.25218 -0.12034 0.93404 R4 -0.03608 0.01945 0.02163 0.56125 A1 0.00704 -0.00598 0.04787 -0.00244 0.16141 A2 -0.17420 0.15142 -0.40362 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15280 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001420 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 18.09980 -0.00022 -0.00000 0.00000 0.00000 18.09980 R2 17.04609 -0.00006 0.00001 0.00002 0.00003 17.04612 R3 1.82088 -0.00004 -0.00000 0.00000 -0.00000 1.82088 R4 1.82088 -0.00000 -0.00000 -0.00000 -0.00000 1.82088 A1 1.82644 -0.00000 0.00000 -0.00000 -0.00000 1.82644 A2 2.14498 -0.00009 -0.00001 -0.00001 -0.00002 2.14497 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=-5.799886D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.578 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0204 -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) 104.6471 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.8985 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990710 RMS(Int)= 0.00474789 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00474782 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474782 Iteration 1 RMS(Cart)= 0.00223442 RMS(Int)= 0.00107163 Iteration 2 RMS(Cart)= 0.00050434 RMS(Int)= 0.00116155 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120419 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121478 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121722 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121777 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068932 -0.000000 -4.961942 2 8 0 -0.243644 0.000000 4.628466 3 1 0 0.524826 0.000000 4.042985 4 1 0 -1.002432 -0.000000 4.034573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.592000 0.000000 3 H 9.024481 0.966093 0.000000 4 H 9.044816 0.963571 1.527281 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.0029850 0.4682129 0.4677036 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6163293640 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6157529392 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003674 0.000000 -0.009397 Rot= 1.000000 0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766356506 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006048 -0.000000000 0.000284558 2 8 0.002011724 -0.000000000 -0.001682442 3 1 -0.002046512 0.000000000 0.001468251 4 1 0.000040836 0.000000000 -0.000070367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046512 RMS 0.001053140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336553 RMS 0.000930801 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 0.12059 R2 -0.05648 0.07679 R3 0.25218 -0.12034 0.93404 R4 -0.03608 0.01945 0.02163 0.56125 A1 0.00704 -0.00598 0.04787 -0.00244 0.16141 A2 -0.17420 0.15142 -0.40362 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38989 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15459 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21799441D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967407 RMS(Int)= 0.00005724 Iteration 2 RMS(Cart)= 0.00005504 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.12625 -0.00058 0.00000 0.00000 -0.00000 18.12625 R2 17.05380 0.00029 0.00000 0.01867 0.01867 17.07247 R3 1.82565 -0.00234 0.00000 -0.00478 -0.00477 1.82088 R4 1.82088 0.00001 0.00000 -0.00001 -0.00001 1.82088 A1 1.82644 -0.00015 0.00000 0.00003 0.00003 1.82647 A2 2.15601 0.00041 0.00000 -0.01092 -0.01091 2.14510 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017576 0.001800 NO RMS Displacement 0.009665 0.001200 NO Predicted change in Energy=-6.088432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070626 -0.000000 -4.962351 2 8 0 -0.246589 0.000000 4.628034 3 1 0 0.526054 0.000000 4.052286 4 1 0 -0.999021 -0.000000 4.026113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.592000 0.000000 3 H 9.034362 0.963568 0.000000 4 H 9.036283 0.963568 1.525299 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0744641 0.4682053 0.4676974 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6281244796 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6275480555 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003486 -0.000000 -0.000656 Rot= 1.000000 -0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766362607 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005364 -0.000000000 0.000284470 2 8 0.000003327 -0.000000000 -0.000284389 3 1 0.000001616 0.000000000 -0.000000395 4 1 0.000000421 0.000000000 0.000000314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284470 RMS 0.000116133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220610 RMS 0.000094730 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6441D-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 0.12059 R2 -0.05648 0.07679 R3 0.25220 -0.12035 0.93412 R4 -0.03608 0.01945 0.02163 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17420 0.15143 -0.40366 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15290 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001432 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 18.12625 -0.00022 -0.00000 0.00000 0.00000 18.12625 R2 17.07247 -0.00006 0.00001 0.00002 0.00003 17.07250 R3 1.82088 -0.00004 -0.00000 0.00000 -0.00000 1.82088 R4 1.82088 -0.00000 -0.00000 -0.00000 -0.00000 1.82088 A1 1.82647 -0.00000 0.00000 -0.00000 -0.00000 1.82647 A2 2.14510 -0.00009 -0.00001 -0.00001 -0.00002 2.14509 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=-5.761769D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.592 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0344 -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) 104.649 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9054 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990744 RMS(Int)= 0.00474787 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00474780 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474780 Iteration 1 RMS(Cart)= 0.00223448 RMS(Int)= 0.00107162 Iteration 2 RMS(Cart)= 0.00050435 RMS(Int)= 0.00116153 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120418 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121477 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121720 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121776 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068738 -0.000000 -4.972447 2 8 0 -0.243706 0.000000 4.631959 3 1 0 0.524769 0.000000 4.046486 4 1 0 -1.002507 -0.000000 4.038084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.606000 0.000000 3 H 9.038440 0.966091 0.000000 4 H 9.058786 0.963569 1.527299 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9934238 0.4668403 0.4663340 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6023318618 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6017554614 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003673 -0.000000 -0.009397 Rot= 1.000000 -0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766348994 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006029 -0.000000000 0.000283434 2 8 0.002011733 0.000000000 -0.001681258 3 1 -0.002046505 -0.000000000 0.001468207 4 1 0.000040802 0.000000000 -0.000070382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046505 RMS 0.001052952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336378 RMS 0.000930692 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 0.12059 R2 -0.05648 0.07679 R3 0.25220 -0.12035 0.93412 R4 -0.03608 0.01945 0.02163 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17420 0.15143 -0.40366 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38990 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15469 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21792103D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967469 RMS(Int)= 0.00005725 Iteration 2 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.15271 -0.00058 0.00000 0.00000 -0.00000 18.15271 R2 17.08018 0.00029 0.00000 0.01867 0.01867 17.09885 R3 1.82565 -0.00234 0.00000 -0.00478 -0.00477 1.82088 R4 1.82088 0.00001 0.00000 -0.00001 -0.00001 1.82088 A1 1.82647 -0.00015 0.00000 0.00003 0.00003 1.82650 A2 2.15614 0.00041 0.00000 -0.01092 -0.01091 2.14522 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017577 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-6.088071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070429 -0.000000 -4.972856 2 8 0 -0.246652 0.000000 4.631527 3 1 0 0.525995 0.000000 4.055787 4 1 0 -0.999096 -0.000000 4.029624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.606000 0.000000 3 H 9.048322 0.963566 0.000000 4 H 9.050253 0.963566 1.525316 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0648542 0.4668328 0.4663278 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6141271673 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.6135507675 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003485 0.000000 -0.000656 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766355095 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005349 -0.000000000 0.000283346 2 8 0.000003290 -0.000000000 -0.000283261 3 1 0.000001639 0.000000000 -0.000000402 4 1 0.000000420 0.000000000 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283346 RMS 0.000115673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219739 RMS 0.000094356 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6442D-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 0.12060 R2 -0.05649 0.07679 R3 0.25222 -0.12036 0.93421 R4 -0.03609 0.01945 0.02162 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17421 0.15143 -0.40370 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15878 0.56108 1.15300 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001433 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 18.15271 -0.00022 -0.00000 0.00000 0.00000 18.15271 R2 17.09885 -0.00006 0.00001 0.00002 0.00003 17.09888 R3 1.82088 -0.00004 -0.00000 0.00000 -0.00000 1.82087 R4 1.82088 -0.00000 -0.00000 -0.00000 -0.00000 1.82088 A1 1.82650 -0.00000 0.00000 -0.00000 -0.00000 1.82650 A2 2.14522 -0.00009 -0.00001 -0.00001 -0.00002 2.14521 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=-5.732157D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.606 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0483 -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) 104.6509 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9123 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990777 RMS(Int)= 0.00474785 Iteration 2 RMS(Cart)= 0.00002473 RMS(Int)= 0.00474778 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474778 Iteration 1 RMS(Cart)= 0.00223454 RMS(Int)= 0.00107160 Iteration 2 RMS(Cart)= 0.00050436 RMS(Int)= 0.00116152 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120416 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121475 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121719 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121774 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068544 -0.000000 -4.982952 2 8 0 -0.243768 0.000000 4.635452 3 1 0 0.524711 0.000000 4.049987 4 1 0 -1.002581 -0.000000 4.041596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.620000 0.000000 3 H 9.052400 0.966090 0.000000 4 H 9.072756 0.963568 1.527316 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9838915 0.4654738 0.4649705 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5883755630 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5877991866 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003672 -0.000000 -0.009397 Rot= 1.000000 -0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766341511 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000006010 -0.000000000 0.000282310 2 8 0.002011748 0.000000000 -0.001680076 3 1 -0.002046508 -0.000000000 0.001468167 4 1 0.000040770 0.000000000 -0.000070401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046508 RMS 0.001052768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336211 RMS 0.000930587 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 0.12060 R2 -0.05649 0.07679 R3 0.25222 -0.12036 0.93421 R4 -0.03609 0.01945 0.02162 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17421 0.15143 -0.40370 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38992 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15479 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21785883D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967540 RMS(Int)= 0.00005726 Iteration 2 RMS(Cart)= 0.00005506 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.17917 -0.00058 0.00000 0.00000 -0.00000 18.17917 R2 17.10656 0.00029 0.00000 0.01867 0.01867 17.12523 R3 1.82564 -0.00234 0.00000 -0.00478 -0.00477 1.82087 R4 1.82088 0.00001 0.00000 -0.00001 -0.00001 1.82087 A1 1.82650 -0.00015 0.00000 0.00003 0.00003 1.82654 A2 2.15625 0.00041 0.00000 -0.01092 -0.01091 2.14534 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017579 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-6.087766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070232 -0.000000 -4.983361 2 8 0 -0.246715 0.000000 4.635020 3 1 0 0.525937 0.000000 4.059289 4 1 0 -0.999172 -0.000000 4.033134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.620000 0.000000 3 H 9.062281 0.963565 0.000000 4 H 9.064222 0.963565 1.525333 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0552812 0.4654663 0.4649643 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.6001710914 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5995947155 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003484 -0.000000 -0.000656 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766347612 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005332 0.000000000 0.000282221 2 8 0.000003254 0.000000000 -0.000282134 3 1 0.000001659 -0.000000000 -0.000000409 4 1 0.000000419 -0.000000000 0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282221 RMS 0.000115214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218867 RMS 0.000093982 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6444D-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 0.12060 R2 -0.05649 0.07679 R3 0.25224 -0.12037 0.93430 R4 -0.03609 0.01945 0.02162 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17422 0.15144 -0.40374 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38993 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15877 0.56108 1.15311 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001429 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 18.17917 -0.00022 -0.00000 0.00000 0.00000 18.17917 R2 17.12523 -0.00006 0.00001 0.00002 0.00003 17.12526 R3 1.82087 -0.00004 -0.00000 0.00000 -0.00000 1.82087 R4 1.82087 -0.00000 -0.00000 -0.00000 -0.00000 1.82087 A1 1.82654 -0.00000 0.00000 -0.00000 -0.00000 1.82654 A2 2.14534 -0.00009 -0.00001 -0.00001 -0.00002 2.14533 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=-5.706484D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.62 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0623 -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) 104.6528 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9191 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990811 RMS(Int)= 0.00474783 Iteration 2 RMS(Cart)= 0.00002473 RMS(Int)= 0.00474776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474776 Iteration 1 RMS(Cart)= 0.00223460 RMS(Int)= 0.00107159 Iteration 2 RMS(Cart)= 0.00050437 RMS(Int)= 0.00116150 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120414 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121473 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121717 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121772 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068349 -0.000000 -4.993457 2 8 0 -0.243830 0.000000 4.638944 3 1 0 0.524653 0.000000 4.053488 4 1 0 -1.002656 -0.000000 4.045107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.634000 0.000000 3 H 9.066359 0.966088 0.000000 4 H 9.086725 0.963566 1.527332 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9743902 0.4641133 0.4636128 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5744603053 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5738839526 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003671 0.000000 -0.009397 Rot= 1.000000 0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766334059 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005990 -0.000000000 0.000281187 2 8 0.002011768 0.000000000 -0.001678894 3 1 -0.002046518 -0.000000000 0.001468129 4 1 0.000040740 -0.000000000 -0.000070422 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046518 RMS 0.001052586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002336051 RMS 0.000930485 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 0.12060 R2 -0.05649 0.07679 R3 0.25224 -0.12037 0.93430 R4 -0.03609 0.01945 0.02162 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17422 0.15144 -0.40374 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38993 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15490 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21779762D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967609 RMS(Int)= 0.00005727 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.20562 -0.00057 0.00000 0.00000 -0.00000 18.20562 R2 17.13294 0.00029 0.00000 0.01867 0.01867 17.15161 R3 1.82564 -0.00234 0.00000 -0.00478 -0.00477 1.82087 R4 1.82088 0.00001 0.00000 -0.00001 -0.00001 1.82087 A1 1.82654 -0.00015 0.00000 0.00003 0.00003 1.82657 A2 2.15637 0.00041 0.00000 -0.01092 -0.01091 2.14546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017581 0.001800 NO RMS Displacement 0.009667 0.001200 NO Predicted change in Energy=-6.087466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.070036 -0.000000 -4.993866 2 8 0 -0.246778 0.000000 4.638512 3 1 0 0.525879 0.000000 4.062791 4 1 0 -0.999247 -0.000000 4.036644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.634000 0.000000 3 H 9.076241 0.963563 0.000000 4 H 9.078191 0.963563 1.525350 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0457310 0.4641058 0.4636067 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5862560291 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5856796769 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003483 0.000000 -0.000656 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766340159 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005315 -0.000000000 0.000281097 2 8 0.000003228 -0.000000000 -0.000281008 3 1 0.000001666 0.000000000 -0.000000411 4 1 0.000000421 0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281097 RMS 0.000114754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217997 RMS 0.000093608 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6446D-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 0.12060 R2 -0.05649 0.07680 R3 0.25226 -0.12039 0.93439 R4 -0.03609 0.01945 0.02161 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17423 0.15144 -0.40378 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38994 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15877 0.56108 1.15322 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001436 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 18.20562 -0.00022 -0.00000 0.00000 0.00000 18.20562 R2 17.15161 -0.00006 0.00001 0.00002 0.00003 17.15164 R3 1.82087 -0.00004 -0.00000 0.00000 -0.00000 1.82087 R4 1.82087 -0.00000 -0.00000 -0.00000 -0.00000 1.82087 A1 1.82657 -0.00000 0.00000 -0.00000 -0.00000 1.82657 A2 2.14546 -0.00009 -0.00001 -0.00001 -0.00002 2.14545 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=-5.674195D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.634 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0762 -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) 104.6547 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9259 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990844 RMS(Int)= 0.00474781 Iteration 2 RMS(Cart)= 0.00002473 RMS(Int)= 0.00474774 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474774 Iteration 1 RMS(Cart)= 0.00223465 RMS(Int)= 0.00107158 Iteration 2 RMS(Cart)= 0.00050438 RMS(Int)= 0.00116149 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120413 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121472 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121715 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121771 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068155 -0.000000 -5.003962 2 8 0 -0.243892 0.000000 4.642437 3 1 0 0.524596 0.000000 4.056989 4 1 0 -1.002731 -0.000000 4.048618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.648000 0.000000 3 H 9.080319 0.966086 0.000000 4 H 9.100695 0.963565 1.527349 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9649355 0.4627587 0.4622612 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5605859736 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5600096443 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003670 0.000000 -0.009397 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766326636 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005969 -0.000000000 0.000280062 2 8 0.002011784 -0.000000000 -0.001677710 3 1 -0.002046522 0.000000000 0.001468088 4 1 0.000040707 0.000000000 -0.000070441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046522 RMS 0.001052402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335884 RMS 0.000930380 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 0.12060 R2 -0.05649 0.07680 R3 0.25226 -0.12039 0.93439 R4 -0.03609 0.01945 0.02161 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17423 0.15144 -0.40378 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38994 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15501 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21773103D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967679 RMS(Int)= 0.00005728 Iteration 2 RMS(Cart)= 0.00005509 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.23208 -0.00057 0.00000 0.00000 -0.00000 18.23208 R2 17.15932 0.00029 0.00000 0.01867 0.01867 17.17799 R3 1.82564 -0.00234 0.00000 -0.00478 -0.00477 1.82087 R4 1.82087 0.00001 0.00000 -0.00001 -0.00001 1.82087 A1 1.82657 -0.00015 0.00000 0.00003 0.00003 1.82660 A2 2.15649 0.00041 0.00000 -0.01092 -0.01091 2.14558 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017582 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy=-6.087139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069839 -0.000000 -5.004371 2 8 0 -0.246842 0.000000 4.642005 3 1 0 0.525821 0.000000 4.066293 4 1 0 -0.999322 -0.000000 4.040155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.648000 0.000000 3 H 9.090201 0.963562 0.000000 4 H 9.092160 0.963562 1.525367 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0362234 0.4627513 0.4622550 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5723818721 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5718055435 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003482 -0.000000 -0.000656 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766332736 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005297 -0.000000000 0.000279973 2 8 0.000003199 0.000000000 -0.000279879 3 1 0.000001676 -0.000000000 -0.000000414 4 1 0.000000422 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279973 RMS 0.000114294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217128 RMS 0.000093235 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6448D-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 0.12061 R2 -0.05649 0.07680 R3 0.25228 -0.12040 0.93449 R4 -0.03609 0.01945 0.02161 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17424 0.15145 -0.40383 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38996 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01509 0.15877 0.56108 1.15333 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001445 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 18.23208 -0.00022 -0.00000 0.00000 0.00000 18.23208 R2 17.17799 -0.00006 0.00001 0.00002 0.00003 17.17802 R3 1.82087 -0.00004 -0.00000 0.00000 -0.00000 1.82086 R4 1.82087 -0.00000 -0.00000 -0.00000 -0.00000 1.82087 A1 1.82660 -0.00000 0.00000 -0.00000 -0.00000 1.82660 A2 2.14558 -0.00009 -0.00001 -0.00001 -0.00002 2.14556 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=-5.640237D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.648 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.0902 -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) 104.6566 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9327 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990877 RMS(Int)= 0.00474779 Iteration 2 RMS(Cart)= 0.00002474 RMS(Int)= 0.00474772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474772 Iteration 1 RMS(Cart)= 0.00223471 RMS(Int)= 0.00107156 Iteration 2 RMS(Cart)= 0.00050438 RMS(Int)= 0.00116147 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120411 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121470 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121714 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121769 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067961 -0.000000 -5.014467 2 8 0 -0.243954 0.000000 4.645930 3 1 0 0.524538 0.000000 4.060491 4 1 0 -1.002805 -0.000000 4.052129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.662000 0.000000 3 H 9.094279 0.966085 0.000000 4 H 9.114664 0.963563 1.527366 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9555231 0.4614100 0.4609154 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5467523764 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5461760703 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003669 0.000000 -0.009397 Rot= 1.000000 0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766319243 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005948 -0.000000000 0.000278936 2 8 0.002011796 0.000000000 -0.001676523 3 1 -0.002046522 -0.000000000 0.001468045 4 1 0.000040674 0.000000000 -0.000070458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046522 RMS 0.001052217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335713 RMS 0.000930274 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 0.12061 R2 -0.05649 0.07680 R3 0.25228 -0.12040 0.93449 R4 -0.03609 0.01945 0.02161 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17424 0.15145 -0.40383 0.02247 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38996 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01517 0.15878 0.56109 1.15512 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21766019D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967751 RMS(Int)= 0.00005730 Iteration 2 RMS(Cart)= 0.00005510 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.25853 -0.00057 0.00000 0.00000 -0.00000 18.25853 R2 17.18570 0.00029 0.00000 0.01867 0.01868 17.20437 R3 1.82564 -0.00234 0.00000 -0.00478 -0.00477 1.82086 R4 1.82087 0.00001 0.00000 -0.00001 -0.00001 1.82086 A1 1.82660 -0.00015 0.00000 0.00003 0.00003 1.82663 A2 2.15661 0.00041 0.00000 -0.01092 -0.01091 2.14570 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017584 0.001800 NO RMS Displacement 0.009668 0.001200 NO Predicted change in Energy=-6.086791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069642 -0.000000 -5.014876 2 8 0 -0.246905 0.000000 4.645498 3 1 0 0.525763 0.000000 4.069796 4 1 0 -0.999397 -0.000000 4.043664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.662000 0.000000 3 H 9.104162 0.963560 0.000000 4 H 9.106129 0.963560 1.525384 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0267574 0.4614027 0.4609093 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5585484403 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5579721348 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003481 0.000000 -0.000655 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766325343 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005278 -0.000000000 0.000278846 2 8 0.000003168 -0.000000000 -0.000278747 3 1 0.000001689 0.000000000 -0.000000418 4 1 0.000000422 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278846 RMS 0.000113833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216256 RMS 0.000092860 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6450D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12061 R2 -0.05650 0.07680 R3 0.25230 -0.12042 0.93459 R4 -0.03609 0.01945 0.02160 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17424 0.15146 -0.40387 0.02248 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38997 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15345 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001451 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 18.25853 -0.00022 -0.00000 0.00000 0.00000 18.25853 R2 17.20437 -0.00006 0.00001 0.00002 0.00003 17.20440 R3 1.82086 -0.00004 -0.00000 0.00000 -0.00000 1.82086 R4 1.82086 -0.00000 -0.00000 -0.00000 -0.00000 1.82086 A1 1.82663 -0.00000 0.00000 -0.00000 -0.00000 1.82663 A2 2.14570 -0.00009 -0.00001 -0.00001 -0.00002 2.14568 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=-5.607624D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.662 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1042 -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) 104.6584 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9394 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990910 RMS(Int)= 0.00474777 Iteration 2 RMS(Cart)= 0.00002474 RMS(Int)= 0.00474770 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474770 Iteration 1 RMS(Cart)= 0.00223476 RMS(Int)= 0.00107155 Iteration 2 RMS(Cart)= 0.00050439 RMS(Int)= 0.00116146 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120410 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121468 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121712 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121767 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067767 -0.000000 -5.024972 2 8 0 -0.244017 0.000000 4.649422 3 1 0 0.524481 0.000000 4.063992 4 1 0 -1.002879 -0.000000 4.055639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.676000 0.000000 3 H 9.108240 0.966083 0.000000 4 H 9.128633 0.963561 1.527383 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9461454 0.4600673 0.4595755 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5329593134 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5323830303 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003668 -0.000000 -0.009397 Rot= 1.000000 -0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766311880 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005926 -0.000000000 0.000277806 2 8 0.002011807 -0.000000000 -0.001675334 3 1 -0.002046522 0.000000000 0.001468002 4 1 0.000040640 0.000000000 -0.000070473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046522 RMS 0.001052031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335542 RMS 0.000930167 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 0.12061 R2 -0.05650 0.07680 R3 0.25230 -0.12042 0.93459 R4 -0.03609 0.01945 0.02160 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17424 0.15146 -0.40387 0.02248 -0.01725 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38997 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15524 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21758765D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967824 RMS(Int)= 0.00005731 Iteration 2 RMS(Cart)= 0.00005512 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.28499 -0.00057 0.00000 0.00000 -0.00000 18.28499 R2 17.21208 0.00029 0.00000 0.01867 0.01868 17.23075 R3 1.82563 -0.00234 0.00000 -0.00478 -0.00477 1.82086 R4 1.82087 0.00001 0.00000 -0.00001 -0.00001 1.82086 A1 1.82663 -0.00015 0.00000 0.00003 0.00003 1.82667 A2 2.15673 0.00041 0.00000 -0.01092 -0.01091 2.14581 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017586 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-6.086434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069446 -0.000000 -5.025381 2 8 0 -0.246968 -0.000000 4.648991 3 1 0 0.525704 0.000000 4.073298 4 1 0 -0.999472 -0.000000 4.047174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.676000 0.000000 3 H 9.118123 0.963558 0.000000 4 H 9.120098 0.963559 1.525400 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0173265 0.4600599 0.4595694 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5447555383 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5441792558 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003480 -0.000000 -0.000655 Rot= 1.000000 -0.000000 0.000027 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766317979 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005259 0.000000000 0.000277717 2 8 0.000003137 -0.000000000 -0.000277614 3 1 0.000001700 0.000000000 -0.000000422 4 1 0.000000422 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277717 RMS 0.000113371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215381 RMS 0.000092485 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6452D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05650 0.07680 R3 0.25232 -0.12043 0.93469 R4 -0.03609 0.01945 0.02159 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17425 0.15146 -0.40392 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38999 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15357 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001456 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 18.28499 -0.00022 -0.00000 0.00000 0.00000 18.28499 R2 17.23075 -0.00006 0.00001 0.00002 0.00003 17.23078 R3 1.82086 -0.00004 -0.00000 0.00000 -0.00000 1.82086 R4 1.82086 -0.00000 -0.00000 -0.00000 -0.00000 1.82086 A1 1.82667 -0.00000 0.00000 -0.00000 -0.00000 1.82667 A2 2.14581 -0.00009 -0.00001 -0.00001 -0.00002 2.14580 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=-5.576572D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.676 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1181 -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) 104.6603 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9461 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990943 RMS(Int)= 0.00474775 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00474768 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474768 Iteration 1 RMS(Cart)= 0.00223482 RMS(Int)= 0.00107153 Iteration 2 RMS(Cart)= 0.00050440 RMS(Int)= 0.00116144 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120408 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121467 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121710 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121766 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067573 -0.000000 -5.035477 2 8 0 -0.244079 -0.000000 4.652915 3 1 0 0.524423 0.000000 4.067494 4 1 0 -1.002953 -0.000000 4.059150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.690000 0.000000 3 H 9.122201 0.966081 0.000000 4 H 9.142602 0.963560 1.527400 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9367993 0.4587304 0.4582414 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5192066035 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5186303431 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003667 -0.000000 -0.009398 Rot= 1.000000 -0.000000 -0.000027 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766304546 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005903 0.000000000 0.000276673 2 8 0.002011820 0.000000000 -0.001674143 3 1 -0.002046524 -0.000000000 0.001467959 4 1 0.000040607 0.000000000 -0.000070489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046524 RMS 0.001051845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335372 RMS 0.000930061 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 0.12062 R2 -0.05650 0.07680 R3 0.25232 -0.12043 0.93469 R4 -0.03609 0.01945 0.02159 0.56125 A1 0.00704 -0.00598 0.04787 -0.00245 0.16141 A2 -0.17425 0.15146 -0.40392 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.38999 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15536 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21751426D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967900 RMS(Int)= 0.00005732 Iteration 2 RMS(Cart)= 0.00005513 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.31145 -0.00057 0.00000 0.00000 -0.00000 18.31145 R2 17.23846 0.00029 0.00000 0.01867 0.01868 17.25714 R3 1.82563 -0.00234 0.00000 -0.00478 -0.00477 1.82086 R4 1.82086 0.00001 0.00000 -0.00001 -0.00001 1.82086 A1 1.82667 -0.00015 0.00000 0.00003 0.00003 1.82670 A2 2.15684 0.00041 0.00000 -0.01092 -0.01091 2.14593 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017587 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.086073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069249 -0.000000 -5.035885 2 8 0 -0.247032 0.000000 4.652483 3 1 0 0.525646 0.000000 4.076801 4 1 0 -0.999547 -0.000000 4.050683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.690000 0.000000 3 H 9.132084 0.963557 0.000000 4 H 9.134067 0.963557 1.525417 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 431.0079275 0.4587230 0.4582353 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5310029834 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5304267236 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003479 0.000000 -0.000655 Rot= 1.000000 0.000000 0.000027 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766310645 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005239 0.000000000 0.000276584 2 8 0.000003108 -0.000000000 -0.000276479 3 1 0.000001708 0.000000000 -0.000000425 4 1 0.000000422 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276584 RMS 0.000112908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214504 RMS 0.000092108 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6455D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12062 R2 -0.05651 0.07681 R3 0.25234 -0.12045 0.93479 R4 -0.03609 0.01945 0.02159 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16141 A2 -0.17426 0.15147 -0.40397 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39000 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15369 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001459 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 18.31145 -0.00021 -0.00000 0.00000 0.00000 18.31145 R2 17.25714 -0.00006 0.00001 0.00002 0.00003 17.25716 R3 1.82086 -0.00004 -0.00000 0.00000 -0.00000 1.82086 R4 1.82086 -0.00000 -0.00000 -0.00000 -0.00000 1.82086 A1 1.82670 -0.00000 0.00000 -0.00000 -0.00000 1.82670 A2 2.14593 -0.00009 -0.00001 -0.00001 -0.00002 2.14591 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 0.000015 0.001200 YES Predicted change in Energy=-5.547107D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.69 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1321 -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) 104.6622 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9528 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00990975 RMS(Int)= 0.00474773 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00474766 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474766 Iteration 1 RMS(Cart)= 0.00223488 RMS(Int)= 0.00107152 Iteration 2 RMS(Cart)= 0.00050441 RMS(Int)= 0.00116142 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120406 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121465 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121708 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121764 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067379 -0.000000 -5.045982 2 8 0 -0.244142 -0.000000 4.656408 3 1 0 0.524366 0.000000 4.070997 4 1 0 -1.003027 -0.000000 4.062660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.704000 0.000000 3 H 9.136162 0.966080 0.000000 4 H 9.156571 0.963558 1.527416 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9274829 0.4573993 0.4569131 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5054940681 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5049178302 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003666 -0.000000 -0.009398 Rot= 1.000000 -0.000000 -0.000027 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766297243 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005879 0.000000000 0.000275536 2 8 0.002011834 0.000000000 -0.001672948 3 1 -0.002046528 -0.000000000 0.001467916 4 1 0.000040573 -0.000000000 -0.000070504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046528 RMS 0.001051660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335204 RMS 0.000929955 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 0.12062 R2 -0.05651 0.07681 R3 0.25234 -0.12045 0.93479 R4 -0.03609 0.01945 0.02159 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16141 A2 -0.17426 0.15147 -0.40397 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39000 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15549 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21744048D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00967975 RMS(Int)= 0.00005733 Iteration 2 RMS(Cart)= 0.00005515 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.33790 -0.00057 0.00000 0.00000 -0.00000 18.33790 R2 17.26484 0.00029 0.00000 0.01867 0.01868 17.28352 R3 1.82563 -0.00234 0.00000 -0.00478 -0.00477 1.82086 R4 1.82086 0.00001 0.00000 -0.00001 -0.00001 1.82086 A1 1.82670 -0.00015 0.00000 0.00003 0.00003 1.82673 A2 2.15696 0.00041 0.00000 -0.01093 -0.01091 2.14605 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017589 0.001800 NO RMS Displacement 0.009670 0.001200 NO Predicted change in Energy=-6.085710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.069053 -0.000000 -5.046390 2 8 0 -0.247096 -0.000000 4.655976 3 1 0 0.525588 0.000000 4.080304 4 1 0 -0.999622 -0.000000 4.054192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.704000 0.000000 3 H 9.146046 0.963555 0.000000 4 H 9.148035 0.963556 1.525433 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9985588 0.4573920 0.4569071 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5172905977 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5167143603 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003478 0.000000 -0.000655 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766303342 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005217 0.000000000 0.000275447 2 8 0.000003082 0.000000000 -0.000275341 3 1 0.000001713 -0.000000000 -0.000000426 4 1 0.000000422 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275447 RMS 0.000112444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213624 RMS 0.000091730 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6457D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05651 0.07681 R3 0.25237 -0.12046 0.93490 R4 -0.03609 0.01945 0.02158 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16141 A2 -0.17427 0.15148 -0.40401 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39002 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15382 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001461 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 18.33790 -0.00021 -0.00000 0.00000 0.00000 18.33790 R2 17.28352 -0.00006 0.00001 0.00002 0.00003 17.28355 R3 1.82086 -0.00004 -0.00000 0.00000 -0.00000 1.82085 R4 1.82086 -0.00000 -0.00000 -0.00000 -0.00000 1.82086 A1 1.82673 -0.00000 0.00000 -0.00000 -0.00000 1.82673 A2 2.14605 -0.00009 -0.00001 -0.00001 -0.00002 2.14603 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 0.000015 0.001200 YES Predicted change in Energy=-5.519190D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.704 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.146 -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) 104.664 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9594 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991008 RMS(Int)= 0.00474771 Iteration 2 RMS(Cart)= 0.00002475 RMS(Int)= 0.00474764 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474764 Iteration 1 RMS(Cart)= 0.00223493 RMS(Int)= 0.00107151 Iteration 2 RMS(Cart)= 0.00050442 RMS(Int)= 0.00116141 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120404 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121463 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121707 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121762 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067185 -0.000000 -5.056487 2 8 0 -0.244204 -0.000000 4.659901 3 1 0 0.524309 0.000000 4.074499 4 1 0 -1.003101 -0.000000 4.066169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.718000 0.000000 3 H 9.150124 0.966078 0.000000 4 H 9.170539 0.963557 1.527433 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9181952 0.4560739 0.4555906 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4918215338 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4912453181 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003665 0.000000 -0.009398 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766289970 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005854 0.000000000 0.000274394 2 8 0.002011850 0.000000000 -0.001671750 3 1 -0.002046536 -0.000000000 0.001467874 4 1 0.000040540 0.000000000 -0.000070519 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046536 RMS 0.001051475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335038 RMS 0.000929851 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 0.12063 R2 -0.05651 0.07681 R3 0.25237 -0.12046 0.93490 R4 -0.03609 0.01945 0.02158 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16141 A2 -0.17427 0.15148 -0.40401 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39002 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15561 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21736637D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968050 RMS(Int)= 0.00005735 Iteration 2 RMS(Cart)= 0.00005516 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.36436 -0.00057 0.00000 0.00000 -0.00000 18.36436 R2 17.29123 0.00029 0.00000 0.01867 0.01868 17.30991 R3 1.82562 -0.00234 0.00000 -0.00477 -0.00477 1.82085 R4 1.82086 0.00001 0.00000 -0.00001 -0.00001 1.82085 A1 1.82673 -0.00015 0.00000 0.00003 0.00003 1.82676 A2 2.15708 0.00041 0.00000 -0.01093 -0.01092 2.14616 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017591 0.001800 NO RMS Displacement 0.009671 0.001200 NO Predicted change in Energy=-6.085346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068857 -0.000000 -5.056895 2 8 0 -0.247160 -0.000000 4.659469 3 1 0 0.525531 0.000000 4.083808 4 1 0 -0.999696 -0.000000 4.057700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.718000 0.000000 3 H 9.160008 0.963554 0.000000 4 H 9.162004 0.963554 1.525450 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9892195 0.4560667 0.4555846 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.5036182064 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.5030419912 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003478 -0.000000 -0.000655 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766296068 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005195 0.000000000 0.000274306 2 8 0.000003059 0.000000000 -0.000274200 3 1 0.000001715 -0.000000000 -0.000000426 4 1 0.000000422 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274306 RMS 0.000111978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212740 RMS 0.000091350 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= -6.10D-06 DEPred=-6.09D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6460D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05651 0.07681 R3 0.25239 -0.12048 0.93500 R4 -0.03609 0.01946 0.02158 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17428 0.15149 -0.40406 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39004 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15394 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001462 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 18.36436 -0.00021 -0.00000 0.00000 0.00000 18.36436 R2 17.30991 -0.00006 0.00001 0.00002 0.00003 17.30993 R3 1.82085 -0.00004 -0.00000 0.00000 -0.00000 1.82085 R4 1.82085 -0.00000 -0.00000 -0.00000 -0.00000 1.82085 A1 1.82676 -0.00000 0.00000 -0.00000 -0.00000 1.82676 A2 2.14616 -0.00009 -0.00001 -0.00001 -0.00002 2.14614 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 0.000015 0.001200 YES Predicted change in Energy=-5.492758D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.718 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.16 -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) 104.6658 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9659 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991041 RMS(Int)= 0.00474769 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00474762 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474762 Iteration 1 RMS(Cart)= 0.00223498 RMS(Int)= 0.00107149 Iteration 2 RMS(Cart)= 0.00050442 RMS(Int)= 0.00116139 Iteration 3 RMS(Cart)= 0.00011389 RMS(Int)= 0.00120403 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121461 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121705 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121760 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066991 -0.000000 -5.066992 2 8 0 -0.244267 -0.000000 4.663393 3 1 0 0.524251 0.000000 4.078002 4 1 0 -1.003175 0.000000 4.069679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.732000 0.000000 3 H 9.164086 0.966077 0.000000 4 H 9.184508 0.963555 1.527449 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.9089353 0.4547544 0.4542739 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4781888252 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4776126314 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003664 -0.000000 -0.009398 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766282727 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005828 0.000000000 0.000273248 2 8 0.002011869 0.000000000 -0.001670547 3 1 -0.002046546 -0.000000000 0.001467833 4 1 0.000040506 -0.000000000 -0.000070534 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046546 RMS 0.001051291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334874 RMS 0.000929746 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 0.12063 R2 -0.05651 0.07681 R3 0.25239 -0.12048 0.93500 R4 -0.03609 0.01946 0.02158 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17428 0.15149 -0.40406 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39004 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15573 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21729230D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968123 RMS(Int)= 0.00005736 Iteration 2 RMS(Cart)= 0.00005517 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.39081 -0.00057 0.00000 0.00000 -0.00000 18.39081 R2 17.31761 0.00029 0.00000 0.01867 0.01868 17.33629 R3 1.82562 -0.00233 0.00000 -0.00477 -0.00477 1.82085 R4 1.82086 0.00001 0.00000 -0.00001 -0.00001 1.82085 A1 1.82676 -0.00015 0.00000 0.00003 0.00003 1.82680 A2 2.15719 0.00041 0.00000 -0.01093 -0.01092 2.14627 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017592 0.001800 NO RMS Displacement 0.009672 0.001200 NO Predicted change in Energy=-6.084981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068661 -0.000000 -5.067400 2 8 0 -0.247224 -0.000000 4.662962 3 1 0 0.525473 0.000000 4.087311 4 1 0 -0.999771 0.000000 4.061209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.732000 0.000000 3 H 9.173970 0.963552 0.000000 4 H 9.175972 0.963552 1.525466 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9799088 0.4547472 0.4542678 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4899856362 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4894094430 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003477 0.000000 -0.000655 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766288825 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005173 0.000000000 0.000273160 2 8 0.000003038 0.000000000 -0.000273055 3 1 0.000001713 -0.000000000 -0.000000425 4 1 0.000000421 -0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273160 RMS 0.000111510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211853 RMS 0.000090969 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6462D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12063 R2 -0.05652 0.07681 R3 0.25241 -0.12049 0.93511 R4 -0.03609 0.01946 0.02157 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17429 0.15149 -0.40411 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39005 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01508 0.15877 0.56108 1.15406 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001461 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 18.39081 -0.00021 -0.00000 0.00000 0.00000 18.39081 R2 17.33629 -0.00006 0.00001 0.00002 0.00003 17.33632 R3 1.82085 -0.00004 -0.00000 0.00000 -0.00000 1.82085 R4 1.82085 -0.00000 -0.00000 -0.00000 -0.00000 1.82085 A1 1.82680 -0.00000 0.00000 -0.00000 -0.00000 1.82680 A2 2.14627 -0.00009 -0.00001 -0.00001 -0.00002 2.14626 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 0.000015 0.001200 YES Predicted change in Energy=-5.467675D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.732 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.174 -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) 104.6677 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9725 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991073 RMS(Int)= 0.00474766 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00474759 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474759 Iteration 1 RMS(Cart)= 0.00223504 RMS(Int)= 0.00107148 Iteration 2 RMS(Cart)= 0.00050443 RMS(Int)= 0.00116138 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120401 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121459 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121703 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121758 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066797 -0.000000 -5.077497 2 8 0 -0.244330 -0.000000 4.666886 3 1 0 0.524194 0.000000 4.081504 4 1 0 -1.003249 0.000000 4.073188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.746000 0.000000 3 H 9.178048 0.966075 0.000000 4 H 9.198476 0.963554 1.527466 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8997028 0.4534405 0.4529628 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4645957701 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4640195982 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003663 0.000000 -0.009398 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766275515 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005802 0.000000000 0.000272097 2 8 0.002011889 0.000000000 -0.001669341 3 1 -0.002046559 -0.000000000 0.001467793 4 1 0.000040472 -0.000000000 -0.000070549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046559 RMS 0.001051107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334711 RMS 0.000929643 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 0.12063 R2 -0.05652 0.07681 R3 0.25241 -0.12049 0.93511 R4 -0.03609 0.01946 0.02157 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17429 0.15149 -0.40411 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39005 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01516 0.15878 0.56109 1.15586 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21721844D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968193 RMS(Int)= 0.00005737 Iteration 2 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.41727 -0.00057 0.00000 0.00000 -0.00000 18.41727 R2 17.34400 0.00029 0.00000 0.01867 0.01868 17.36268 R3 1.82562 -0.00233 0.00000 -0.00477 -0.00477 1.82085 R4 1.82085 0.00001 0.00000 -0.00001 -0.00001 1.82085 A1 1.82680 -0.00015 0.00000 0.00003 0.00003 1.82683 A2 2.15730 0.00041 0.00000 -0.01093 -0.01092 2.14639 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017594 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-6.084618D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068464 -0.000000 -5.077905 2 8 0 -0.247288 -0.000000 4.666455 3 1 0 0.525415 0.000000 4.090815 4 1 0 -0.999845 0.000000 4.064717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.746000 0.000000 3 H 9.187933 0.963551 0.000000 4 H 9.189940 0.963551 1.525483 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9706262 0.4534334 0.4529568 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4763927154 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4758165440 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003476 -0.000000 -0.000654 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766281612 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005149 0.000000000 0.000272009 2 8 0.000003020 0.000000000 -0.000271907 3 1 0.000001709 -0.000000000 -0.000000423 4 1 0.000000421 -0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272009 RMS 0.000111041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210962 RMS 0.000090587 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6464D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12064 R2 -0.05652 0.07681 R3 0.25244 -0.12051 0.93521 R4 -0.03609 0.01946 0.02157 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17430 0.15150 -0.40415 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39007 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56108 1.15418 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001460 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 18.41727 -0.00021 -0.00000 0.00000 0.00000 18.41727 R2 17.36268 -0.00006 0.00001 0.00002 0.00003 17.36270 R3 1.82085 -0.00004 -0.00000 0.00000 -0.00000 1.82084 R4 1.82085 -0.00000 -0.00000 -0.00000 -0.00000 1.82085 A1 1.82683 -0.00000 0.00000 -0.00000 -0.00000 1.82683 A2 2.14639 -0.00009 -0.00001 -0.00001 -0.00002 2.14637 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 0.000015 0.001200 YES Predicted change in Energy=-5.443736D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.746 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.1879 -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) 104.6695 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.979 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991105 RMS(Int)= 0.00474764 Iteration 2 RMS(Cart)= 0.00002476 RMS(Int)= 0.00474757 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474757 Iteration 1 RMS(Cart)= 0.00223509 RMS(Int)= 0.00107146 Iteration 2 RMS(Cart)= 0.00050444 RMS(Int)= 0.00116136 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120399 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121458 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121701 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121756 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066603 -0.000000 -5.088001 2 8 0 -0.244393 -0.000000 4.670379 3 1 0 0.524137 0.000000 4.085007 4 1 0 -1.003323 0.000000 4.076697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.760000 0.000000 3 H 9.192011 0.966073 0.000000 4 H 9.212445 0.963552 1.527482 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8904973 0.4521324 0.4516574 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4510421975 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4504660470 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003662 0.000000 -0.009398 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766268333 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005775 0.000000000 0.000270941 2 8 0.002011911 0.000000000 -0.001668129 3 1 -0.002046575 -0.000000000 0.001467753 4 1 0.000040439 -0.000000000 -0.000070565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046575 RMS 0.001050923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334550 RMS 0.000929540 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 0.12064 R2 -0.05652 0.07681 R3 0.25244 -0.12051 0.93521 R4 -0.03609 0.01946 0.02157 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17430 0.15150 -0.40415 0.02248 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39007 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15597 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21714507D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968261 RMS(Int)= 0.00005738 Iteration 2 RMS(Cart)= 0.00005520 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.44373 -0.00057 0.00000 0.00000 -0.00000 18.44373 R2 17.37038 0.00029 0.00000 0.01867 0.01868 17.38906 R3 1.82561 -0.00233 0.00000 -0.00477 -0.00477 1.82084 R4 1.82085 0.00001 0.00000 -0.00001 -0.00001 1.82084 A1 1.82683 -0.00015 0.00000 0.00003 0.00003 1.82686 A2 2.15742 0.00041 0.00000 -0.01093 -0.01092 2.14650 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017596 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-6.084257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068268 -0.000000 -5.088409 2 8 0 -0.247352 -0.000000 4.669947 3 1 0 0.525357 0.000000 4.094319 4 1 0 -0.999919 -0.000000 4.068225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.760000 0.000000 3 H 9.201896 0.963549 0.000000 4 H 9.203908 0.963549 1.525499 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9613713 0.4521252 0.4516514 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4628392743 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4622631244 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003475 0.000000 -0.000654 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766274430 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005125 0.000000000 0.000270853 2 8 0.000003003 0.000000000 -0.000270754 3 1 0.000001701 -0.000000000 -0.000000419 4 1 0.000000420 -0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270853 RMS 0.000110570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210067 RMS 0.000090202 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6466D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12064 R2 -0.05652 0.07682 R3 0.25246 -0.12052 0.93530 R4 -0.03610 0.01946 0.02156 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17430 0.15151 -0.40419 0.02249 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39008 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56108 1.15429 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001458 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 18.44373 -0.00021 -0.00000 0.00000 0.00000 18.44373 R2 17.38906 -0.00006 0.00001 0.00002 0.00003 17.38909 R3 1.82084 -0.00004 -0.00000 0.00000 -0.00000 1.82084 R4 1.82084 -0.00000 -0.00000 -0.00000 -0.00000 1.82084 A1 1.82686 -0.00000 0.00000 -0.00000 -0.00000 1.82686 A2 2.14650 -0.00009 -0.00001 -0.00001 -0.00002 2.14648 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=-5.420710D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.76 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2019 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6714 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9855 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991138 RMS(Int)= 0.00474762 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00474755 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474755 Iteration 1 RMS(Cart)= 0.00223514 RMS(Int)= 0.00107145 Iteration 2 RMS(Cart)= 0.00050445 RMS(Int)= 0.00116134 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120397 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121456 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121699 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121755 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066409 -0.000000 -5.098506 2 8 0 -0.244456 -0.000000 4.673872 3 1 0 0.524080 0.000000 4.088511 4 1 0 -1.003396 -0.000000 4.080206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.774000 0.000000 3 H 9.205974 0.966072 0.000000 4 H 9.226413 0.963551 1.527498 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8813185 0.4508299 0.4503576 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4375279372 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4369518080 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003661 0.000000 -0.009398 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766261181 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005748 0.000000000 0.000269780 2 8 0.002011935 0.000000000 -0.001666913 3 1 -0.002046593 -0.000000000 0.001467714 4 1 0.000040405 -0.000000000 -0.000070580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046593 RMS 0.001050739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334390 RMS 0.000929438 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 0.12064 R2 -0.05652 0.07682 R3 0.25246 -0.12052 0.93530 R4 -0.03610 0.01946 0.02156 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17430 0.15151 -0.40419 0.02249 -0.01726 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39008 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15609 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21707246D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968325 RMS(Int)= 0.00005739 Iteration 2 RMS(Cart)= 0.00005521 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.47018 -0.00057 0.00000 0.00000 -0.00000 18.47018 R2 17.39677 0.00030 0.00000 0.01867 0.01868 17.41545 R3 1.82561 -0.00233 0.00000 -0.00477 -0.00477 1.82084 R4 1.82085 0.00001 0.00000 -0.00001 -0.00001 1.82084 A1 1.82686 -0.00015 0.00000 0.00003 0.00003 1.82689 A2 2.15753 0.00041 0.00000 -0.01093 -0.01092 2.14661 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017597 0.001800 NO RMS Displacement 0.009674 0.001200 NO Predicted change in Energy=-6.083900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.068072 -0.000000 -5.098914 2 8 0 -0.247416 -0.000000 4.673440 3 1 0 0.525299 0.000000 4.097823 4 1 0 -0.999993 -0.000000 4.071733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.774000 0.000000 3 H 9.215859 0.963548 0.000000 4 H 9.217876 0.963548 1.525516 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9521440 0.4508227 0.4503516 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4493251441 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4487490154 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003474 -0.000000 -0.000654 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766267278 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005099 0.000000000 0.000269691 2 8 0.000002988 0.000000000 -0.000269597 3 1 0.000001692 -0.000000000 -0.000000415 4 1 0.000000419 -0.000000000 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269691 RMS 0.000110096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209167 RMS 0.000089816 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6468D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12065 R2 -0.05652 0.07682 R3 0.25248 -0.12054 0.93540 R4 -0.03610 0.01946 0.02155 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17431 0.15151 -0.40424 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39009 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56108 1.15440 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001455 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 18.47018 -0.00021 -0.00000 0.00000 0.00000 18.47018 R2 17.41545 -0.00006 0.00001 0.00002 0.00003 17.41548 R3 1.82084 -0.00004 -0.00000 0.00000 -0.00000 1.82084 R4 1.82084 -0.00000 -0.00000 -0.00000 -0.00000 1.82084 A1 1.82689 -0.00000 0.00000 -0.00000 -0.00000 1.82689 A2 2.14661 -0.00009 -0.00001 -0.00001 -0.00002 2.14660 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=-5.398291D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.774 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2159 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6732 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9919 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991170 RMS(Int)= 0.00474760 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00474753 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474753 Iteration 1 RMS(Cart)= 0.00223520 RMS(Int)= 0.00107143 Iteration 2 RMS(Cart)= 0.00050445 RMS(Int)= 0.00116133 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120395 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121454 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121697 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121753 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066215 -0.000000 -5.109011 2 8 0 -0.244519 -0.000000 4.677365 3 1 0 0.524022 0.000000 4.092014 4 1 0 -1.003470 -0.000000 4.083714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.788000 0.000000 3 H 9.219937 0.966070 0.000000 4 H 9.240381 0.963549 1.527515 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8721665 0.4495330 0.4490634 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4240528210 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4234767129 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003660 0.000000 -0.009398 Rot= 1.000000 0.000000 -0.000028 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766254061 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005719 0.000000000 0.000268613 2 8 0.002011960 0.000000000 -0.001665692 3 1 -0.002046612 -0.000000000 0.001467675 4 1 0.000040372 -0.000000000 -0.000070596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046612 RMS 0.001050556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334231 RMS 0.000929335 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 0.12065 R2 -0.05652 0.07682 R3 0.25248 -0.12054 0.93540 R4 -0.03610 0.01946 0.02155 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17431 0.15151 -0.40424 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39009 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15620 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21700092D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968385 RMS(Int)= 0.00005740 Iteration 2 RMS(Cart)= 0.00005522 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.49664 -0.00057 0.00000 0.00000 -0.00000 18.49664 R2 17.42316 0.00030 0.00000 0.01867 0.01868 17.44184 R3 1.82561 -0.00233 0.00000 -0.00477 -0.00477 1.82084 R4 1.82084 0.00001 0.00000 -0.00001 -0.00001 1.82084 A1 1.82689 -0.00015 0.00000 0.00003 0.00003 1.82692 A2 2.15764 0.00041 0.00000 -0.01093 -0.01092 2.14673 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017599 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-6.083549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067876 -0.000000 -5.109419 2 8 0 -0.247480 0.000000 4.676933 3 1 0 0.525241 0.000000 4.101327 4 1 0 -1.000068 -0.000000 4.075241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.788000 0.000000 3 H 9.229822 0.963546 0.000000 4 H 9.231845 0.963546 1.525532 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9429441 0.4495259 0.4490575 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4358501580 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4352740503 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003473 0.000000 -0.000654 Rot= 1.000000 0.000000 0.000028 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766260158 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005074 -0.000000000 0.000268524 2 8 0.000002974 0.000000000 -0.000268434 3 1 0.000001682 0.000000000 -0.000000411 4 1 0.000000418 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268524 RMS 0.000109621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208263 RMS 0.000089427 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6469D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12065 R2 -0.05653 0.07682 R3 0.25250 -0.12055 0.93548 R4 -0.03610 0.01946 0.02155 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17432 0.15152 -0.40427 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39011 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56108 1.15451 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001452 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 18.49664 -0.00021 -0.00000 0.00000 0.00000 18.49664 R2 17.44184 -0.00006 0.00001 0.00002 0.00003 17.44186 R3 1.82084 -0.00004 -0.00000 0.00000 -0.00000 1.82084 R4 1.82084 -0.00000 -0.00000 -0.00000 -0.00000 1.82084 A1 1.82692 -0.00000 0.00000 -0.00000 -0.00000 1.82692 A2 2.14673 -0.00009 -0.00001 -0.00001 -0.00002 2.14671 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=-5.376319D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.788 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2298 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.675 -DE/DX = 0.0 ! ! A2 A(1,3,2) 122.9983 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991202 RMS(Int)= 0.00474757 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00474750 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474750 Iteration 1 RMS(Cart)= 0.00223525 RMS(Int)= 0.00107142 Iteration 2 RMS(Cart)= 0.00050446 RMS(Int)= 0.00116131 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120394 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121452 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121696 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121751 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066021 -0.000000 -5.119516 2 8 0 -0.244582 0.000000 4.680858 3 1 0 0.523965 0.000000 4.095517 4 1 0 -1.003543 -0.000000 4.087223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.802000 0.000000 3 H 9.233900 0.966069 0.000000 4 H 9.254350 0.963548 1.527531 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8630413 0.4482417 0.4477748 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4106166805 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4100405932 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003659 -0.000000 -0.009399 Rot= 1.000000 -0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766246972 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005690 -0.000000000 0.000267441 2 8 0.002011985 0.000000000 -0.001664466 3 1 -0.002046633 -0.000000000 0.001467638 4 1 0.000040338 -0.000000000 -0.000070613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046633 RMS 0.001050372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002334072 RMS 0.000929233 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 0.12065 R2 -0.05653 0.07682 R3 0.25250 -0.12055 0.93548 R4 -0.03610 0.01946 0.02155 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17432 0.15152 -0.40427 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39011 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15630 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21693093D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968441 RMS(Int)= 0.00005741 Iteration 2 RMS(Cart)= 0.00005523 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.52310 -0.00056 0.00000 0.00000 -0.00000 18.52310 R2 17.44954 0.00030 0.00000 0.01867 0.01868 17.46822 R3 1.82561 -0.00233 0.00000 -0.00477 -0.00477 1.82084 R4 1.82084 0.00001 0.00000 -0.00001 -0.00001 1.82084 A1 1.82692 -0.00015 0.00000 0.00003 0.00003 1.82695 A2 2.15776 0.00041 0.00000 -0.01093 -0.01092 2.14684 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017600 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-6.083205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067680 -0.000000 -5.119923 2 8 0 -0.247544 0.000000 4.680426 3 1 0 0.525183 0.000000 4.104831 4 1 0 -1.000142 -0.000000 4.078749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.802000 0.000000 3 H 9.243786 0.963545 0.000000 4 H 9.245813 0.963545 1.525548 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9337718 0.4482346 0.4477689 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4224141493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4218380624 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003472 -0.000000 -0.000654 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766253068 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005047 0.000000000 0.000267352 2 8 0.000002960 -0.000000000 -0.000267266 3 1 0.000001670 0.000000000 -0.000000406 4 1 0.000000417 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267352 RMS 0.000109143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207355 RMS 0.000089037 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6471D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12065 R2 -0.05653 0.07682 R3 0.25251 -0.12056 0.93557 R4 -0.03610 0.01946 0.02154 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17433 0.15152 -0.40431 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39012 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56108 1.15460 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001447 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 18.52310 -0.00021 -0.00000 0.00000 0.00000 18.52310 R2 17.46822 -0.00006 0.00001 0.00002 0.00003 17.46825 R3 1.82084 -0.00004 -0.00000 0.00000 -0.00000 1.82083 R4 1.82084 -0.00000 -0.00000 -0.00000 -0.00000 1.82083 A1 1.82695 -0.00000 0.00000 -0.00000 -0.00000 1.82695 A2 2.14684 -0.00009 -0.00001 -0.00001 -0.00002 2.14682 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=-5.354903D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.802 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2438 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6768 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0047 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991234 RMS(Int)= 0.00474755 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00474748 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474748 Iteration 1 RMS(Cart)= 0.00223530 RMS(Int)= 0.00107140 Iteration 2 RMS(Cart)= 0.00050447 RMS(Int)= 0.00116129 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120392 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121450 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121694 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121749 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065828 -0.000000 -5.130020 2 8 0 -0.244645 0.000000 4.684351 3 1 0 0.523908 0.000000 4.099020 4 1 0 -1.003617 -0.000000 4.090732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.816000 0.000000 3 H 9.247864 0.966067 0.000000 4 H 9.268318 0.963546 1.527547 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8539428 0.4469559 0.4464917 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3972193454 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3966432787 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003658 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766239913 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005661 0.000000000 0.000266264 2 8 0.002012011 0.000000000 -0.001663236 3 1 -0.002046655 -0.000000000 0.001467601 4 1 0.000040304 -0.000000000 -0.000070629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046655 RMS 0.001050188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333914 RMS 0.000929132 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 0.12065 R2 -0.05653 0.07682 R3 0.25251 -0.12056 0.93557 R4 -0.03610 0.01946 0.02154 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17433 0.15152 -0.40431 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39012 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15640 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21686325D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968493 RMS(Int)= 0.00005742 Iteration 2 RMS(Cart)= 0.00005524 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.54955 -0.00056 0.00000 0.00000 -0.00000 18.54955 R2 17.47593 0.00030 0.00000 0.01867 0.01868 17.49461 R3 1.82560 -0.00233 0.00000 -0.00477 -0.00477 1.82083 R4 1.82084 0.00001 0.00000 -0.00001 -0.00001 1.82083 A1 1.82696 -0.00015 0.00000 0.00003 0.00003 1.82699 A2 2.15787 0.00041 0.00000 -0.01093 -0.01092 2.14695 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017601 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-6.082873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067483 -0.000000 -5.130428 2 8 0 -0.247608 0.000000 4.683919 3 1 0 0.525126 0.000000 4.108334 4 1 0 -1.000216 -0.000000 4.082257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.816000 0.000000 3 H 9.257749 0.963543 0.000000 4 H 9.259781 0.963543 1.525564 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9246274 0.4469489 0.4464858 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.4090169493 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.4084408830 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003472 -0.000000 -0.000654 Rot= 1.000000 -0.000000 0.000028 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766246009 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005021 0.000000000 0.000266174 2 8 0.000002946 -0.000000000 -0.000266093 3 1 0.000001659 0.000000000 -0.000000402 4 1 0.000000416 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266174 RMS 0.000108663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206443 RMS 0.000088645 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6472D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05653 0.07682 R3 0.25253 -0.12057 0.93565 R4 -0.03610 0.01946 0.02154 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17433 0.15153 -0.40435 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39013 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15469 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001442 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 18.54955 -0.00021 -0.00000 0.00000 0.00000 18.54955 R2 17.49461 -0.00006 0.00001 0.00002 0.00003 17.49464 R3 1.82083 -0.00004 -0.00000 0.00000 -0.00000 1.82083 R4 1.82083 -0.00000 -0.00000 -0.00000 -0.00000 1.82083 A1 1.82699 -0.00000 0.00000 -0.00000 -0.00000 1.82699 A2 2.14695 -0.00009 -0.00001 -0.00001 -0.00002 2.14693 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=-5.334575D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.816 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2577 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6786 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0111 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991266 RMS(Int)= 0.00474753 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00474746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474746 Iteration 1 RMS(Cart)= 0.00223535 RMS(Int)= 0.00107139 Iteration 2 RMS(Cart)= 0.00050447 RMS(Int)= 0.00116128 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120390 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121448 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121692 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121747 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065634 -0.000000 -5.140525 2 8 0 -0.244708 0.000000 4.687843 3 1 0 0.523851 0.000000 4.102523 4 1 0 -1.003690 -0.000000 4.094240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.830000 0.000000 3 H 9.261827 0.966066 0.000000 4 H 9.282287 0.963545 1.527563 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8448711 0.4456757 0.4452141 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3838606424 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3832845960 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003657 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766232886 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005631 0.000000000 0.000265082 2 8 0.002012039 0.000000000 -0.001662001 3 1 -0.002046679 -0.000000000 0.001467567 4 1 0.000040271 0.000000000 -0.000070647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046679 RMS 0.001050004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333757 RMS 0.000929030 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 0.12066 R2 -0.05653 0.07682 R3 0.25253 -0.12057 0.93565 R4 -0.03610 0.01946 0.02154 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17433 0.15153 -0.40435 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39013 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15649 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21679866D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968541 RMS(Int)= 0.00005743 Iteration 2 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.57601 -0.00056 0.00000 0.00000 -0.00000 18.57601 R2 17.50232 0.00030 0.00000 0.01867 0.01868 17.52100 R3 1.82560 -0.00233 0.00000 -0.00477 -0.00477 1.82083 R4 1.82084 0.00001 0.00000 -0.00001 -0.00001 1.82083 A1 1.82699 -0.00015 0.00000 0.00003 0.00003 1.82702 A2 2.15798 0.00041 0.00000 -0.01093 -0.01092 2.14706 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017603 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-6.082556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067287 -0.000000 -5.140933 2 8 0 -0.247673 0.000000 4.687412 3 1 0 0.525068 0.000000 4.111838 4 1 0 -1.000290 -0.000000 4.085764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.830000 0.000000 3 H 9.271713 0.963542 0.000000 4 H 9.273750 0.963542 1.525580 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9155112 0.4456687 0.4452083 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3956583837 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3950823378 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003471 -0.000000 -0.000653 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766238981 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004993 0.000000000 0.000264992 2 8 0.000002933 -0.000000000 -0.000264916 3 1 0.000001646 0.000000000 -0.000000397 4 1 0.000000414 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264992 RMS 0.000108181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205527 RMS 0.000088252 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6473D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05653 0.07682 R3 0.25255 -0.12058 0.93572 R4 -0.03610 0.01946 0.02153 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17434 0.15153 -0.40438 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39014 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15478 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001435 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 18.57601 -0.00021 -0.00000 0.00000 0.00000 18.57601 R2 17.52100 -0.00006 0.00001 0.00002 0.00003 17.52102 R3 1.82083 -0.00003 -0.00000 0.00000 -0.00000 1.82083 R4 1.82083 -0.00000 -0.00000 -0.00000 -0.00000 1.82083 A1 1.82702 -0.00000 0.00000 -0.00000 -0.00000 1.82702 A2 2.14706 -0.00009 -0.00001 -0.00001 -0.00002 2.14704 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=-5.315730D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.83 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2717 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6804 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0175 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991297 RMS(Int)= 0.00474751 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00474744 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474744 Iteration 1 RMS(Cart)= 0.00223541 RMS(Int)= 0.00107137 Iteration 2 RMS(Cart)= 0.00050448 RMS(Int)= 0.00116126 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120388 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121446 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121690 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121745 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065440 -0.000000 -5.151030 2 8 0 -0.244772 0.000000 4.691336 3 1 0 0.523793 0.000000 4.106027 4 1 0 -1.003764 -0.000000 4.097749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.844000 0.000000 3 H 9.275790 0.966064 0.000000 4 H 9.296255 0.963543 1.527579 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8358266 0.4444010 0.4439420 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3705403966 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3699643704 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003657 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766225890 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005602 0.000000000 0.000263896 2 8 0.002012070 0.000000000 -0.001660764 3 1 -0.002046706 -0.000000000 0.001467534 4 1 0.000040238 0.000000000 -0.000070666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046706 RMS 0.001049822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333603 RMS 0.000928931 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 0.12066 R2 -0.05653 0.07682 R3 0.25255 -0.12058 0.93572 R4 -0.03610 0.01946 0.02153 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17434 0.15153 -0.40438 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39014 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15657 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21673754D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968584 RMS(Int)= 0.00005744 Iteration 2 RMS(Cart)= 0.00005526 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.60246 -0.00056 0.00000 0.00000 -0.00000 18.60246 R2 17.52870 0.00030 0.00000 0.01867 0.01868 17.54738 R3 1.82560 -0.00233 0.00000 -0.00477 -0.00477 1.82083 R4 1.82083 0.00001 0.00000 -0.00001 -0.00001 1.82083 A1 1.82702 -0.00015 0.00000 0.00003 0.00003 1.82705 A2 2.15809 0.00041 0.00000 -0.01093 -0.01092 2.14717 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017604 0.001800 NO RMS Displacement 0.009676 0.001200 NO Predicted change in Energy=-6.082257D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.067091 -0.000000 -5.151437 2 8 0 -0.247737 0.000000 4.690905 3 1 0 0.525010 0.000000 4.115342 4 1 0 -1.000364 -0.000000 4.089272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.844000 0.000000 3 H 9.285676 0.963540 0.000000 4 H 9.287718 0.963540 1.525597 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.9064234 0.4443940 0.4439362 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3823382754 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3817622496 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003470 -0.000000 -0.000653 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766231985 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004966 0.000000000 0.000263806 2 8 0.000002923 -0.000000000 -0.000263735 3 1 0.000001630 0.000000000 -0.000000391 4 1 0.000000413 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263806 RMS 0.000107698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204607 RMS 0.000087857 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= -6.10D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6473D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12066 R2 -0.05654 0.07683 R3 0.25256 -0.12059 0.93578 R4 -0.03610 0.01946 0.02152 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17434 0.15154 -0.40440 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39015 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15485 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001426 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 18.60246 -0.00020 -0.00000 0.00000 0.00000 18.60246 R2 17.54738 -0.00006 0.00001 0.00002 0.00003 17.54741 R3 1.82083 -0.00003 -0.00000 0.00000 -0.00000 1.82082 R4 1.82083 -0.00000 -0.00000 -0.00000 -0.00000 1.82083 A1 1.82705 -0.00000 0.00000 -0.00000 -0.00000 1.82705 A2 2.14717 -0.00009 -0.00001 -0.00001 -0.00002 2.14715 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=-5.297869D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.844 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2857 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6822 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0238 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991329 RMS(Int)= 0.00474749 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00474742 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474742 Iteration 1 RMS(Cart)= 0.00223546 RMS(Int)= 0.00107136 Iteration 2 RMS(Cart)= 0.00050449 RMS(Int)= 0.00116124 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120386 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121445 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121688 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121743 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065246 -0.000000 -5.161535 2 8 0 -0.244835 0.000000 4.694829 3 1 0 0.523736 0.000000 4.109529 4 1 0 -1.003837 -0.000000 4.101258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.858000 0.000000 3 H 9.289754 0.966062 0.000000 4 H 9.310224 0.963542 1.527596 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8268106 0.4431317 0.4426753 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3572584391 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3566824329 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003656 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766218925 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005571 0.000000000 0.000262706 2 8 0.002012103 0.000000000 -0.001659524 3 1 -0.002046736 -0.000000000 0.001467504 4 1 0.000040205 -0.000000000 -0.000070686 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046736 RMS 0.001049640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333452 RMS 0.000928832 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 0.12066 R2 -0.05654 0.07683 R3 0.25256 -0.12059 0.93578 R4 -0.03610 0.01946 0.02152 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17434 0.15154 -0.40440 0.02249 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39015 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15665 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21667992D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968621 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00005527 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.62892 -0.00056 0.00000 0.00000 -0.00000 18.62892 R2 17.55509 0.00030 0.00000 0.01867 0.01868 17.57377 R3 1.82559 -0.00233 0.00000 -0.00477 -0.00477 1.82082 R4 1.82083 0.00001 0.00000 -0.00001 -0.00001 1.82082 A1 1.82705 -0.00015 0.00000 0.00003 0.00003 1.82708 A2 2.15820 0.00041 0.00000 -0.01093 -0.01092 2.14728 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017605 0.001800 NO RMS Displacement 0.009677 0.001200 NO Predicted change in Energy=-6.081975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066895 -0.000000 -5.161942 2 8 0 -0.247801 -0.000000 4.694398 3 1 0 0.524952 0.000000 4.118846 4 1 0 -1.000438 -0.000000 4.092780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.858000 0.000000 3 H 9.299640 0.963539 0.000000 4 H 9.301687 0.963539 1.525613 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8973651 0.4431248 0.4426695 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3690564555 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3684804497 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003469 -0.000000 -0.000653 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766225020 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004938 0.000000000 0.000262617 2 8 0.000002915 0.000000000 -0.000262553 3 1 0.000001611 -0.000000000 -0.000000384 4 1 0.000000412 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262617 RMS 0.000107214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203686 RMS 0.000087461 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= -6.09D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6473D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12067 R2 -0.05654 0.07683 R3 0.25257 -0.12060 0.93584 R4 -0.03610 0.01946 0.02152 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15154 -0.40443 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39016 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15492 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00001418 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 18.62892 -0.00020 -0.00000 0.00000 0.00000 18.62892 R2 17.57377 -0.00006 0.00001 0.00002 0.00003 17.57380 R3 1.82082 -0.00003 -0.00000 0.00000 -0.00000 1.82082 R4 1.82082 -0.00000 -0.00000 -0.00000 -0.00000 1.82082 A1 1.82708 -0.00000 0.00000 -0.00000 -0.00000 1.82708 A2 2.14728 -0.00009 -0.00001 -0.00001 -0.00002 2.14726 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=-5.280016D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.858 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.2996 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.684 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0302 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991360 RMS(Int)= 0.00474746 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00474739 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474739 Iteration 1 RMS(Cart)= 0.00223551 RMS(Int)= 0.00107134 Iteration 2 RMS(Cart)= 0.00050450 RMS(Int)= 0.00116123 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120385 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121443 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121686 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121742 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.065052 -0.000000 -5.172039 2 8 0 -0.244898 0.000000 4.698322 3 1 0 0.523678 0.000000 4.113032 4 1 0 -1.003911 -0.000000 4.104767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.872000 0.000000 3 H 9.303717 0.966061 0.000000 4 H 9.324193 0.963540 1.527612 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8178253 0.4418679 0.4414141 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3440146080 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3434386214 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003655 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000029 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766211992 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005541 0.000000000 0.000261514 2 8 0.002012138 0.000000000 -0.001658283 3 1 -0.002046769 -0.000000000 0.001467477 4 1 0.000040172 -0.000000000 -0.000070707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046769 RMS 0.001049460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333303 RMS 0.000928734 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 0.12067 R2 -0.05654 0.07683 R3 0.25257 -0.12060 0.93584 R4 -0.03610 0.01946 0.02152 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15154 -0.40443 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39016 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15671 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21662588D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968652 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.65538 -0.00056 0.00000 0.00000 -0.00000 18.65538 R2 17.58148 0.00030 0.00000 0.01867 0.01868 17.60016 R3 1.82559 -0.00233 0.00000 -0.00477 -0.00477 1.82082 R4 1.82083 0.00001 0.00000 -0.00001 -0.00001 1.82082 A1 1.82708 -0.00015 0.00000 0.00003 0.00003 1.82711 A2 2.15831 0.00041 0.00000 -0.01093 -0.01092 2.14739 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017606 0.001800 NO RMS Displacement 0.009677 0.001200 NO Predicted change in Energy=-6.081711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066699 -0.000000 -5.172446 2 8 0 -0.247865 0.000000 4.697891 3 1 0 0.524894 0.000000 4.122349 4 1 0 -1.000512 -0.000000 4.096289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.872000 0.000000 3 H 9.313603 0.963537 0.000000 4 H 9.315657 0.963537 1.525629 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8883379 0.4418610 0.4414083 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3558127665 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3552367805 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003468 -0.000000 -0.000653 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766218087 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004909 0.000000000 0.000261424 2 8 0.000002908 0.000000000 -0.000261369 3 1 0.000001591 0.000000000 -0.000000376 4 1 0.000000410 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261424 RMS 0.000106728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202762 RMS 0.000087064 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= -6.09D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6473D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12067 R2 -0.05654 0.07683 R3 0.25258 -0.12061 0.93589 R4 -0.03610 0.01947 0.02151 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15154 -0.40445 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39016 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15497 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.65538 -0.00020 -0.00000 0.00000 0.00000 18.65538 R2 17.60016 -0.00006 0.00001 0.00002 0.00003 17.60018 R3 1.82082 -0.00003 -0.00000 0.00000 -0.00000 1.82082 R4 1.82082 -0.00000 -0.00000 -0.00000 -0.00000 1.82082 A1 1.82711 -0.00000 0.00000 -0.00000 -0.00000 1.82711 A2 2.14739 -0.00009 -0.00001 -0.00001 -0.00002 2.14738 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=-5.261444D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.872 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3136 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6858 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0365 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991391 RMS(Int)= 0.00474744 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00474737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474737 Iteration 1 RMS(Cart)= 0.00223556 RMS(Int)= 0.00107133 Iteration 2 RMS(Cart)= 0.00050450 RMS(Int)= 0.00116121 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120383 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121441 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121685 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121740 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.064858 -0.000000 -5.182544 2 8 0 -0.244960 0.000000 4.701815 3 1 0 0.523621 0.000000 4.116535 4 1 0 -1.003984 -0.000000 4.108276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.886000 0.000000 3 H 9.317681 0.966059 0.000000 4 H 9.338163 0.963538 1.527628 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.8088731 0.4406094 0.4401582 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3308087445 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3302327775 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003654 0.000000 -0.009399 Rot= 1.000000 0.000000 -0.000029 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766205091 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005511 -0.000000000 0.000260319 2 8 0.002012173 0.000000000 -0.001657041 3 1 -0.002046802 -0.000000000 0.001467451 4 1 0.000040140 -0.000000000 -0.000070729 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046802 RMS 0.001049279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333154 RMS 0.000928637 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 0.12067 R2 -0.05654 0.07683 R3 0.25258 -0.12061 0.93589 R4 -0.03610 0.01947 0.02151 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15154 -0.40445 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39016 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15677 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21657539D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968677 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.68183 -0.00056 0.00000 0.00000 -0.00000 18.68183 R2 17.60786 0.00030 0.00000 0.01867 0.01868 17.62655 R3 1.82559 -0.00233 0.00000 -0.00477 -0.00477 1.82082 R4 1.82082 0.00001 0.00000 -0.00001 -0.00001 1.82082 A1 1.82711 -0.00015 0.00000 0.00003 0.00003 1.82714 A2 2.15842 0.00041 0.00000 -0.01093 -0.01092 2.14750 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017607 0.001800 NO RMS Displacement 0.009677 0.001200 NO Predicted change in Energy=-6.081465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066502 -0.000000 -5.182951 2 8 0 -0.247928 0.000000 4.701384 3 1 0 0.524835 0.000000 4.125852 4 1 0 -1.000587 -0.000000 4.099797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.886000 0.000000 3 H 9.327566 0.963536 0.000000 4 H 9.329626 0.963536 1.525645 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8793439 0.4406026 0.4401525 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3426070533 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3420310867 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003467 0.000000 -0.000653 Rot= 1.000000 0.000000 0.000029 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766211185 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004881 -0.000000000 0.000260229 2 8 0.000002900 -0.000000000 -0.000260181 3 1 0.000001573 0.000000000 -0.000000368 4 1 0.000000409 0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260229 RMS 0.000106242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201836 RMS 0.000086667 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= -6.09D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6472D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12067 R2 -0.05654 0.07683 R3 0.25259 -0.12061 0.93593 R4 -0.03610 0.01947 0.02150 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15155 -0.40447 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39017 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15502 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001404 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 18.68183 -0.00020 -0.00000 0.00000 0.00000 18.68183 R2 17.62655 -0.00006 0.00001 0.00002 0.00003 17.62657 R3 1.82082 -0.00003 -0.00000 0.00000 -0.00000 1.82082 R4 1.82082 -0.00000 -0.00000 -0.00000 -0.00000 1.82082 A1 1.82714 -0.00000 0.00000 -0.00000 -0.00000 1.82714 A2 2.14750 -0.00009 -0.00001 -0.00001 -0.00002 2.14749 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=-5.241855D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.886 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3276 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6876 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0429 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00991422 RMS(Int)= 0.00474742 Iteration 2 RMS(Cart)= 0.00002480 RMS(Int)= 0.00474735 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00474735 Iteration 1 RMS(Cart)= 0.00223561 RMS(Int)= 0.00107132 Iteration 2 RMS(Cart)= 0.00050451 RMS(Int)= 0.00116120 Iteration 3 RMS(Cart)= 0.00011390 RMS(Int)= 0.00120381 Iteration 4 RMS(Cart)= 0.00002572 RMS(Int)= 0.00121439 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00121683 Iteration 6 RMS(Cart)= 0.00000131 RMS(Int)= 0.00121738 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.00121751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.064664 -0.000000 -5.193049 2 8 0 -0.245023 0.000000 4.705308 3 1 0 0.523563 0.000000 4.120037 4 1 0 -1.004058 -0.000000 4.111785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.900000 0.000000 3 H 9.331644 0.966058 0.000000 4 H 9.352133 0.963537 1.527643 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 429.7999558 0.4393564 0.4389077 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3176406887 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3170647410 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= 0.003653 -0.000000 -0.009399 Rot= 1.000000 -0.000000 -0.000029 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766198221 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005481 -0.000000000 0.000259123 2 8 0.002012208 0.000000000 -0.001655797 3 1 -0.002046835 -0.000000000 0.001467426 4 1 0.000040107 -0.000000000 -0.000070752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046835 RMS 0.001049099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002333005 RMS 0.000928540 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 0.12067 R2 -0.05654 0.07683 R3 0.25259 -0.12061 0.93593 R4 -0.03610 0.01947 0.02150 0.56125 A1 0.00704 -0.00598 0.04786 -0.00245 0.16140 A2 -0.17435 0.15155 -0.40447 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39017 D1 0.00000 0.01134 ITU= 0 Eigenvalues --- 0.01134 0.01515 0.15878 0.56109 1.15682 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21652847D-05 EMin= 1.13421026D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00968698 RMS(Int)= 0.00005747 Iteration 2 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 18.70829 -0.00056 0.00000 0.00000 -0.00000 18.70829 R2 17.63425 0.00030 0.00000 0.01867 0.01868 17.65293 R3 1.82558 -0.00233 0.00000 -0.00477 -0.00477 1.82082 R4 1.82082 0.00001 0.00000 -0.00001 -0.00001 1.82082 A1 1.82714 -0.00015 0.00000 0.00003 0.00003 1.82717 A2 2.15853 0.00041 0.00000 -0.01093 -0.01092 2.14761 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.017607 0.001800 NO RMS Displacement 0.009678 0.001200 NO Predicted change in Energy=-6.081237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066306 -0.000000 -5.193456 2 8 0 -0.247992 -0.000000 4.704877 3 1 0 0.524777 0.000000 4.129354 4 1 0 -1.000661 -0.000000 4.103306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.900000 0.000000 3 H 9.341529 0.963534 0.000000 4 H 9.343596 0.963534 1.525660 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8703846 0.4393495 0.4389020 Standard basis: 6-311+G(2d,p) (5D, 7F) 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 18.3294391574 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 18.3288632102 Hartrees. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395391/Gau-3820300.chk" B after Tr= -0.003466 -0.000000 -0.000653 Rot= 1.000000 -0.000000 0.000029 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18279832. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -536.766204315 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000004853 0.000000000 0.000259033 2 8 0.000002890 0.000000000 -0.000258991 3 1 0.000001556 -0.000000000 -0.000000361 4 1 0.000000408 -0.000000000 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259033 RMS 0.000105755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200909 RMS 0.000086268 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= -6.09D-06 DEPred=-6.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D-01 6.6471D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12067 R2 -0.05654 0.07683 R3 0.25259 -0.12062 0.93597 R4 -0.03611 0.01947 0.02150 0.56125 A1 0.00704 -0.00598 0.04785 -0.00245 0.16140 A2 -0.17436 0.15155 -0.40448 0.02250 -0.01727 D1 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A2 D1 A2 0.39017 D1 0.00000 0.01134 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01507 0.15877 0.56109 1.15506 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13421026D-02 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00001398 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 18.70829 -0.00020 -0.00000 0.00000 0.00000 18.70829 R2 17.65293 -0.00006 0.00001 0.00002 0.00003 17.65296 R3 1.82082 -0.00003 -0.00000 0.00000 -0.00000 1.82081 R4 1.82082 -0.00000 -0.00000 -0.00000 -0.00000 1.82081 A1 1.82717 -0.00000 0.00000 -0.00000 -0.00000 1.82717 A2 2.14761 -0.00008 -0.00001 -0.00001 -0.00002 2.14760 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=-5.221199D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 9.9 -DE/DX = -0.0002 ! ! R2 R(1,3) 9.3415 -DE/DX = -0.0001 ! ! R3 R(2,3) 0.9635 -DE/DX = 0.0 ! ! R4 R(2,4) 0.9635 -DE/DX = 0.0 ! ! A1 A(3,2,4) 104.6894 -DE/DX = 0.0 ! ! A2 A(1,3,2) 123.0492 -DE/DX = -0.0001 ! ! D1 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -536.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.786508 -0.786814 -0.787091 -0.787340 -0.787563 R1 2.900000 2.914000 2.928000 2.942000 2.956000 R2 1.928599 1.940485 1.954014 1.967319 1.980759 R3 0.994060 0.995351 0.995023 0.994984 0.994913 R4 0.961824 0.961899 0.961943 0.961956 0.961984 A1 101.206426 101.165031 101.207216 101.237442 101.259998 A2 164.925975 165.224353 165.513391 165.784544 166.023425 D1 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 Eigenvalues -- -0.787762 -0.787938 -0.788092 -0.788225 -0.788340 R1 2.970000 2.984000 2.998000 3.012000 3.026000 R2 1.994363 2.008155 2.022140 2.036315 2.050663 R3 0.994806 0.994660 0.994474 0.994251 0.993999 R4 0.962014 0.962044 0.962073 0.962102 0.962129 A1 101.277218 101.289235 101.295788 101.296974 101.293289 A2 166.218400 166.361719 166.449473 166.481434 166.460705 D1 0.000000 0.000000 0.000000 0.000000 0.000000 11 12 13 14 15 Eigenvalues -- -0.788436 -0.788515 -0.788578 -0.788625 -0.788658 R1 3.039999 3.053999 3.068000 3.082000 3.096000 R2 2.065163 2.079787 2.094506 2.109291 2.124116 R3 0.993725 0.993437 0.993141 0.992842 0.992541 R4 0.962157 0.962185 0.962212 0.962239 0.962266 A1 101.285533 101.274710 101.261922 101.248273 101.234784 A2 166.393187 166.286851 166.150889 165.994780 165.827612 D1 0.000000 0.000000 0.000000 0.000000 0.000000 16 17 18 19 20 Eigenvalues -- -0.788677 -0.788683 -0.788677 -0.788659 -0.788631 R1 3.110000 3.124000 3.138000 3.152000 3.166000 R2 2.138959 2.153801 2.168628 2.183433 2.198212 R3 0.992238 0.991934 0.991626 0.991313 0.990994 R4 0.962293 0.962319 0.962345 0.962370 0.962395 A1 101.222330 101.211601 101.203079 101.197024 101.193489 A2 165.657398 165.490672 165.332200 165.184850 165.049663 D1 0.000000 0.000000 0.000000 0.000000 0.000000 21 22 23 24 25 Eigenvalues -- -0.788593 -0.788545 -0.788489 -0.788424 -0.788352 R1 3.180000 3.194000 3.208000 3.222000 3.236000 R2 2.212965 2.227697 2.242412 2.257120 2.271826 R3 0.990669 0.990337 0.990002 0.989664 0.989325 R4 0.962418 0.962442 0.962464 0.962486 0.962507 A1 101.192336 101.193290 101.195982 101.200002 101.204948 A2 164.926104 164.812421 164.706057 164.604050 164.503396 D1 0.000000 0.000000 0.000000 0.000000 0.000000 26 27 28 29 30 Eigenvalues -- -0.788273 -0.788187 -0.788096 -0.787998 -0.787895 R1 3.250000 3.264000 3.278000 3.292000 3.306000 R2 2.286539 2.301266 2.316011 2.330779 2.345574 R3 0.988987 0.988651 0.988317 0.987985 0.987655 R4 0.962528 0.962549 0.962569 0.962590 0.962610 A1 101.210462 101.216256 101.222123 101.227937 101.233640 A2 164.401353 164.295636 164.184525 164.066864 163.942018 D1 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 Eigenvalues -- -0.787787 -0.787675 -0.787558 -0.787437 -0.787313 R1 3.320000 3.334000 3.348000 3.362000 3.376000 R2 2.360396 2.375248 2.390129 2.405039 2.419977 R3 0.987326 0.986998 0.986670 0.986342 0.986014 R4 0.962630 0.962649 0.962669 0.962689 0.962708 A1 101.239224 101.244719 101.250166 101.255613 101.261098 A2 163.809778 163.670251 163.523751 163.370706 163.211617 D1 0.000000 0.000000 -0.000002 -0.000003 -0.000003 36 37 38 39 40 Eigenvalues -- -0.787185 -0.787055 -0.786922 -0.786787 -0.786649 R1 3.390000 3.403999 3.417999 3.431999 3.445999 R2 2.434941 2.449928 2.464934 2.479955 2.494986 R3 0.985686 0.985360 0.985037 0.984718 0.984405 R4 0.962727 0.962746 0.962765 0.962784 0.962803 A1 101.266651 101.272299 101.278077 101.284031 101.290224 A2 163.047057 162.877691 162.704314 162.527854 162.349331 D1 -0.000003 -0.000003 -0.000001 -0.000001 0.000000 41 42 43 44 45 Eigenvalues -- -0.786509 -0.786368 -0.786224 -0.786080 -0.785933 R1 3.459999 3.473999 3.487999 3.501999 3.515999 R2 2.510025 2.525066 2.540108 2.555147 2.570182 R3 0.984096 0.983794 0.983496 0.983203 0.982914 R4 0.962821 0.962839 0.962857 0.962875 0.962892 A1 101.296724 101.303604 101.310928 101.318746 101.327088 A2 162.169791 161.990231 161.811521 161.634339 161.459115 D1 0.000001 0.000001 0.000001 0.000002 0.000002 46 47 48 49 50 Eigenvalues -- -0.785786 -0.785638 -0.785488 -0.785338 -0.785188 R1 3.529999 3.543999 3.557999 3.571999 3.585999 R2 2.585214 2.600243 2.615271 2.630300 2.645332 R3 0.982628 0.982345 0.982064 0.981786 0.981511 R4 0.962909 0.962925 0.962941 0.962957 0.962973 A1 101.335955 101.345320 101.355130 101.365311 101.375779 A2 161.285993 161.114814 160.945153 160.776395 160.607845 D1 0.000002 0.000001 0.000000 0.000000 0.000000 51 52 53 54 55 Eigenvalues -- -0.785037 -0.784886 -0.784734 -0.784582 -0.784431 R1 3.599999 3.613999 3.627999 3.641999 3.655999 R2 2.660371 2.675418 2.690473 2.705539 2.720614 R3 0.981239 0.980971 0.980708 0.980449 0.980196 R4 0.962988 0.963004 0.963019 0.963034 0.963049 A1 101.386454 101.397268 101.408173 101.419139 101.430157 A2 160.438834 160.268810 160.097391 159.924382 159.749772 D1 0.000000 -0.000001 -0.000002 -0.000002 -0.000002 56 57 58 59 60 Eigenvalues -- -0.784279 -0.784127 -0.783975 -0.783824 -0.783673 R1 3.669999 3.683999 3.697999 3.711999 3.725999 R2 2.735699 2.750793 2.765895 2.781004 2.796119 R3 0.979947 0.979703 0.979464 0.979229 0.978997 R4 0.963064 0.963078 0.963093 0.963107 0.963121 A1 101.441231 101.452379 101.463625 101.474990 101.486495 A2 159.573704 159.396429 159.218250 159.039466 158.860322 D1 -0.000002 0.000001 0.000002 0.000001 0.000001 61 62 63 64 65 Eigenvalues -- -0.783522 -0.783371 -0.783221 -0.783071 -0.782922 R1 3.739999 3.754000 3.768000 3.782000 3.796000 R2 2.811241 2.826370 2.841505 2.856648 2.871799 R3 0.978768 0.978542 0.978319 0.978098 0.977879 R4 0.963136 0.963149 0.963163 0.963177 0.963190 A1 101.498149 101.509952 101.521898 101.533965 101.546132 A2 158.680970 158.501466 158.321754 158.141658 157.960968 D1 -0.000001 -0.000003 -0.000002 -0.000002 0.000000 66 67 68 69 70 Eigenvalues -- -0.782774 -0.782626 -0.782479 -0.782333 -0.782188 R1 3.810000 3.824000 3.838000 3.852000 3.866000 R2 2.886961 2.902134 2.917319 2.932516 2.947725 R3 0.977663 0.977450 0.977240 0.977033 0.976829 R4 0.963203 0.963216 0.963229 0.963242 0.963255 A1 101.558374 101.570666 101.582986 101.595319 101.607656 A2 157.779450 157.596880 157.413082 157.227959 157.041507 D1 0.000000 0.000001 0.000000 0.000000 0.000000 71 72 73 74 75 Eigenvalues -- -0.782043 -0.781899 -0.781756 -0.781614 -0.781473 R1 3.880000 3.894000 3.908000 3.922000 3.936000 R2 2.962946 2.978178 2.993421 3.008673 3.023934 R3 0.976630 0.976434 0.976241 0.976052 0.975866 R4 0.963268 0.963281 0.963293 0.963306 0.963318 A1 101.619996 101.632346 101.644717 101.657122 101.669573 A2 156.853811 156.665034 156.475383 156.285076 156.094305 D1 0.000000 0.000001 0.000000 0.000000 0.000001 76 77 78 79 80 Eigenvalues -- -0.781333 -0.781194 -0.781055 -0.780918 -0.780782 R1 3.950000 3.964000 3.978000 3.992000 4.006000 R2 3.039204 3.054482 3.069768 3.085065 3.100373 R3 0.975682 0.975501 0.975322 0.975146 0.974971 R4 0.963331 0.963343 0.963355 0.963367 0.963379 A1 101.682079 101.694645 101.707267 101.719940 101.732648 A2 155.903212 155.711861 155.520230 155.328194 155.135529 D1 0.000002 0.000000 0.000000 0.000000 0.000001 81 82 83 84 85 Eigenvalues -- -0.780646 -0.780512 -0.780379 -0.780247 -0.780116 R1 4.020000 4.034000 4.048000 4.062000 4.076000 R2 3.115694 3.131031 3.146385 3.161760 3.177158 R3 0.974798 0.974626 0.974456 0.974288 0.974122 R4 0.963391 0.963403 0.963415 0.963426 0.963438 A1 101.745372 101.758087 101.770768 101.783388 101.795924 A2 154.941924 154.747004 154.550371 154.351638 154.150473 D1 0.000002 0.000001 0.000000 0.000000 0.000001 86 87 88 89 90 Eigenvalues -- -0.779987 -0.779858 -0.779731 -0.779605 -0.779480 R1 4.090000 4.104000 4.118000 4.132000 4.146000 R2 3.192579 3.208024 3.223495 3.238990 3.254510 R3 0.973958 0.973797 0.973638 0.973483 0.973330 R4 0.963450 0.963462 0.963474 0.963486 0.963498 A1 101.808357 101.820678 101.832882 101.844977 101.856973 A2 153.946636 153.740000 153.530564 153.318445 153.103855 D1 0.000002 0.000000 0.000001 0.000000 0.000000 91 92 93 94 95 Eigenvalues -- -0.779356 -0.779233 -0.779111 -0.778991 -0.778871 R1 4.160000 4.174000 4.188000 4.202000 4.216000 R2 3.270051 3.285614 3.301197 3.316798 3.332418 R3 0.973181 0.973033 0.972889 0.972746 0.972605 R4 0.963510 0.963522 0.963534 0.963546 0.963558 A1 101.868887 101.880739 101.892547 101.904327 101.916090 A2 152.887072 152.668399 152.448123 152.226481 152.003624 D1 0.000000 0.000000 0.000000 0.000000 0.000000 96 97 98 99 100 Eigenvalues -- -0.778753 -0.778636 -0.778520 -0.778405 -0.778291 R1 4.230000 4.244000 4.258000 4.272000 4.286000 R2 3.348057 3.363716 3.379397 3.395101 3.410833 R3 0.972465 0.972327 0.972189 0.972053 0.971917 R4 0.963570 0.963582 0.963594 0.963606 0.963618 A1 101.927842 101.939582 101.951300 101.962981 101.974606 A2 151.779590 151.554292 151.327512 151.098913 150.868062 D1 0.000001 0.000000 0.000001 0.000001 0.000002 101 102 103 104 105 Eigenvalues -- -0.778179 -0.778067 -0.777957 -0.777848 -0.777741 R1 4.300000 4.314000 4.328000 4.342000 4.356000 R2 3.426596 3.442393 3.458228 3.474104 3.490023 R3 0.971782 0.971648 0.971515 0.971384 0.971255 R4 0.963630 0.963642 0.963654 0.963667 0.963679 A1 101.986150 101.997590 102.008903 102.020072 102.031085 A2 150.634474 150.397651 150.157138 149.912563 149.663676 D1 0.000001 0.000001 0.000000 0.000000 0.000000 106 107 108 109 110 Eigenvalues -- -0.777634 -0.777529 -0.777424 -0.777321 -0.777219 R1 4.370000 4.384000 4.398000 4.412000 4.426000 R2 3.505986 3.521994 3.538045 3.554139 3.570274 R3 0.971128 0.971003 0.970881 0.970762 0.970645 R4 0.963692 0.963705 0.963718 0.963732 0.963745 A1 102.041939 102.052639 102.063195 102.073626 102.083954 A2 149.410375 149.152704 148.890848 148.625108 148.355854 D1 0.000000 -0.000001 -0.000002 0.000000 0.000000 111 112 113 114 115 Eigenvalues -- -0.777118 -0.777019 -0.776920 -0.776822 -0.776725 R1 4.440000 4.454000 4.468000 4.482000 4.496000 R2 3.586447 3.602657 3.618903 3.635183 3.651499 R3 0.970530 0.970417 0.970306 0.970195 0.970085 R4 0.963759 0.963772 0.963786 0.963800 0.963814 A1 102.094204 102.104398 102.114558 102.124697 102.134825 A2 148.083489 147.808390 147.530861 147.251082 146.969082 D1 0.000000 0.000000 0.000000 0.000000 0.000000 116 117 118 119 120 Eigenvalues -- -0.776630 -0.776535 -0.776441 -0.776349 -0.776257 R1 4.510000 4.524000 4.538000 4.552000 4.566000 R2 3.667852 3.684246 3.700684 3.717172 3.733715 R3 0.969975 0.969866 0.969756 0.969647 0.969537 R4 0.963828 0.963842 0.963856 0.963870 0.963885 A1 102.144941 102.155038 102.165102 102.175114 102.185052 A2 146.684717 146.397673 146.107483 145.813557 145.515233 D1 0.000000 0.000000 0.000000 0.000000 0.000000 121 122 123 124 125 Eigenvalues -- -0.776167 -0.776078 -0.775990 -0.775903 -0.775817 R1 4.580000 4.594000 4.608000 4.622000 4.636000 R2 3.750321 3.766994 3.783740 3.800564 3.817469 R3 0.969428 0.969319 0.969211 0.969105 0.969000 R4 0.963900 0.963914 0.963930 0.963945 0.963961 A1 102.194892 102.204615 102.214202 102.223644 102.232937 A2 145.211827 144.902694 144.587280 144.265174 143.936142 D1 0.000000 0.000000 0.000000 0.000000 0.000000 126 127 128 129 130 Eigenvalues -- -0.775731 -0.775647 -0.775564 -0.775482 -0.775401 R1 4.650000 4.664000 4.678000 4.692000 4.706000 R2 3.834455 3.851524 3.868674 3.885902 3.903206 R3 0.968898 0.968798 0.968700 0.968605 0.968512 R4 0.963977 0.963994 0.964011 0.964028 0.964046 A1 102.242086 102.251103 102.260008 102.268827 102.277589 A2 143.600142 143.257331 142.908041 142.552747 142.192012 D1 0.000000 0.000001 0.000001 0.000001 0.000000 131 132 133 134 135 Eigenvalues -- -0.775321 -0.775241 -0.775162 -0.775085 -0.775008 R1 4.720000 4.734000 4.748000 4.762000 4.776000 R2 3.920581 3.938024 3.955534 3.973109 3.990751 R3 0.968421 0.968332 0.968243 0.968155 0.968066 R4 0.964064 0.964082 0.964100 0.964118 0.964137 A1 102.286325 102.295065 102.303836 102.312659 102.321548 A2 141.826415 141.456486 141.082641 140.705133 140.324017 D1 0.000000 -0.000001 -0.000002 -0.000001 0.000000 136 137 138 139 140 Eigenvalues -- -0.774932 -0.774856 -0.774782 -0.774709 -0.774636 R1 4.790000 4.804000 4.818000 4.832000 4.846000 R2 4.008461 4.026245 4.044109 4.062060 4.080107 R3 0.967977 0.967887 0.967797 0.967705 0.967612 R4 0.964155 0.964174 0.964193 0.964212 0.964232 A1 102.330511 102.339547 102.348651 102.357811 102.367012 A2 139.939133 139.550133 139.156424 138.757307 138.351988 D1 0.000000 0.000000 0.000000 0.000000 0.000000 141 142 143 144 145 Eigenvalues -- -0.774564 -0.774493 -0.774423 -0.774354 -0.774286 R1 4.860000 4.874000 4.888000 4.902000 4.916000 R2 4.098260 4.116528 4.134919 4.153439 4.172094 R3 0.967520 0.967427 0.967334 0.967243 0.967153 R4 0.964252 0.964272 0.964292 0.964314 0.964335 A1 102.376238 102.385474 102.394707 102.403928 102.413134 A2 137.939643 137.519487 137.090848 136.653230 136.206367 D1 -0.000001 -0.000001 0.000000 -0.000001 -0.000001 146 147 148 149 150 Eigenvalues -- -0.774219 -0.774152 -0.774086 -0.774021 -0.773956 R1 4.930000 4.944000 4.958000 4.972000 4.986000 R2 4.190884 4.209810 4.228868 4.248053 4.267359 R3 0.967066 0.966981 0.966900 0.966821 0.966745 R4 0.964357 0.964380 0.964403 0.964427 0.964451 A1 102.422331 102.431532 102.440758 102.450041 102.459415 A2 135.750263 135.285215 134.811771 134.330668 133.842760 D1 0.000000 -0.000001 -0.000002 -0.000002 -0.000002 151 152 153 154 155 Eigenvalues -- -0.773892 -0.773829 -0.773766 -0.773704 -0.773643 R1 5.000000 5.014000 5.028000 5.042000 5.056000 R2 4.286777 4.306303 4.325932 4.345662 4.365493 R3 0.966672 0.966600 0.966529 0.966458 0.966385 R4 0.964475 0.964500 0.964525 0.964550 0.964575 A1 102.468919 102.478591 102.488465 102.498570 102.508929 A2 133.348911 132.849892 132.346300 131.838497 131.326579 D1 -0.000001 0.000000 0.000000 -0.000001 0.000000 156 157 158 159 160 Eigenvalues -- -0.773582 -0.773522 -0.773462 -0.773403 -0.773345 R1 5.070000 5.084000 5.098000 5.112000 5.126000 R2 4.385430 4.405478 4.425647 4.445947 4.466385 R3 0.966311 0.966235 0.966157 0.966076 0.965995 R4 0.964601 0.964626 0.964652 0.964678 0.964704 A1 102.519556 102.530463 102.541652 102.553125 102.564879 A2 130.810352 130.289344 129.762873 129.230195 128.690703 D1 0.000000 0.000000 0.000000 0.000000 0.000000 161 162 163 164 165 Eigenvalues -- -0.773287 -0.773230 -0.773174 -0.773118 -0.773063 R1 5.140000 5.154000 5.168000 5.182000 5.196000 R2 4.486966 4.507693 4.528564 4.549572 4.570709 R3 0.965914 0.965835 0.965758 0.965686 0.965617 R4 0.964730 0.964757 0.964784 0.964811 0.964838 A1 102.576918 102.589252 102.601899 102.614876 102.628206 A2 128.144045 127.590138 127.029242 126.461958 125.889155 D1 0.000000 0.000001 0.000001 0.000001 0.000001 166 167 168 169 170 Eigenvalues -- -0.773008 -0.772954 -0.772901 -0.772847 -0.772794 R1 5.210000 5.224000 5.238000 5.252000 5.266000 R2 4.591961 4.613313 4.634741 4.656218 4.677711 R3 0.965552 0.965492 0.965436 0.965385 0.965340 R4 0.964866 0.964894 0.964921 0.964949 0.964976 A1 102.641911 102.656010 102.670518 102.685442 102.700785 A2 125.311971 124.731840 124.150553 123.570354 122.993695 D1 -0.000001 -0.000001 0.000001 0.000000 0.000000 171 172 173 174 175 Eigenvalues -- -0.772742 -0.772690 -0.772638 -0.772587 -0.772536 R1 5.280000 5.294000 5.308000 5.322000 5.336000 R2 4.699189 4.720616 4.741956 4.763173 4.784232 R3 0.965299 0.965263 0.965231 0.965201 0.965175 R4 0.965003 0.965029 0.965054 0.965078 0.965100 A1 102.716545 102.732716 102.749279 102.766199 102.783427 A2 122.422953 121.860660 121.309433 120.771720 120.249852 D1 0.000001 0.000000 0.000000 0.000000 0.000000 176 177 178 179 180 Eigenvalues -- -0.772485 -0.772435 -0.772385 -0.772336 -0.772286 R1 5.350000 5.364000 5.378000 5.392000 5.406000 R2 4.805103 4.825757 4.846165 4.866298 4.886125 R3 0.965150 0.965125 0.965101 0.965077 0.965054 R4 0.965121 0.965141 0.965159 0.965175 0.965189 A1 102.800917 102.818626 102.836510 102.854524 102.872621 A2 119.745851 119.261478 118.798492 118.358668 117.943730 D1 0.000001 0.000002 0.000000 0.000000 0.000000 181 182 183 184 185 Eigenvalues -- -0.772238 -0.772189 -0.772141 -0.772094 -0.772047 R1 5.420000 5.434000 5.448000 5.462000 5.476000 R2 4.905618 4.924741 4.943463 4.961761 4.979608 R3 0.965032 0.965013 0.964997 0.964983 0.964970 R4 0.965201 0.965211 0.965219 0.965224 0.965227 A1 102.890754 102.908876 102.926935 102.944876 102.962643 A2 117.555405 117.195752 116.866624 116.569414 116.305566 D1 0.000000 0.000000 0.000000 0.000000 0.000000 186 187 188 189 190 Eigenvalues -- -0.772000 -0.771954 -0.771908 -0.771862 -0.771817 R1 5.490000 5.504000 5.518000 5.532000 5.546000 R2 4.996984 5.013868 5.030242 5.046092 5.061406 R3 0.964959 0.964947 0.964935 0.964922 0.964908 R4 0.965227 0.965225 0.965221 0.965214 0.965205 A1 102.980177 102.997424 103.014328 103.030845 103.046933 A2 116.076397 115.883053 115.726526 115.607682 115.527188 D1 0.000000 0.000000 0.000000 -0.000001 -0.000001 191 192 193 194 195 Eigenvalues -- -0.771773 -0.771729 -0.771685 -0.771642 -0.771599 R1 5.560000 5.574000 5.588000 5.602000 5.616000 R2 5.076176 5.090399 5.104077 5.117218 5.129833 R3 0.964893 0.964878 0.964861 0.964844 0.964826 R4 0.965193 0.965179 0.965162 0.965144 0.965123 A1 103.062562 103.077707 103.092355 103.106504 103.120158 A2 115.485464 115.482651 115.518580 115.592753 115.704321 D1 0.000000 0.000001 0.000001 0.000001 -0.000001 196 197 198 199 200 Eigenvalues -- -0.771557 -0.771514 -0.771473 -0.771432 -0.771391 R1 5.630000 5.644000 5.658000 5.672000 5.686000 R2 5.141942 5.153570 5.164748 5.175511 5.185903 R3 0.964809 0.964792 0.964776 0.964761 0.964748 R4 0.965100 0.965076 0.965050 0.965023 0.964995 A1 103.133330 103.146037 103.158308 103.170182 103.181707 A2 115.852044 116.034299 116.249079 116.493940 116.766073 D1 -0.000001 0.000001 -0.000001 0.000000 0.000000 201 202 203 204 205 Eigenvalues -- -0.771350 -0.771310 -0.771270 -0.771230 -0.771191 R1 5.700000 5.714000 5.728000 5.742000 5.756000 R2 5.195968 5.205758 5.215323 5.224716 5.233992 R3 0.964737 0.964728 0.964721 0.964716 0.964712 R4 0.964966 0.964936 0.964906 0.964876 0.964846 A1 103.192944 103.203957 103.214804 103.225528 103.236163 A2 117.062372 117.379497 117.713909 118.061920 118.419709 D1 0.000000 0.000000 0.000000 0.000000 0.000000 206 207 208 209 210 Eigenvalues -- -0.771152 -0.771113 -0.771075 -0.771036 -0.770998 R1 5.770000 5.784000 5.798000 5.812000 5.826000 R2 5.243207 5.252414 5.261667 5.271015 5.280506 R3 0.964710 0.964709 0.964709 0.964709 0.964708 R4 0.964816 0.964786 0.964757 0.964728 0.964701 A1 103.246742 103.257300 103.267874 103.278490 103.289164 A2 118.783363 119.148948 119.512592 119.870552 120.219256 D1 0.000000 0.000000 0.000000 -0.000001 0.000000 211 212 213 214 215 Eigenvalues -- -0.770960 -0.770923 -0.770885 -0.770848 -0.770812 R1 5.840000 5.854000 5.868000 5.882000 5.896000 R2 5.290183 5.300085 5.310248 5.320703 5.331477 R3 0.964707 0.964705 0.964702 0.964697 0.964691 R4 0.964674 0.964648 0.964624 0.964601 0.964580 A1 103.299905 103.310719 103.321603 103.332549 103.343523 A2 120.555330 120.875647 121.177356 121.457911 121.715047 D1 -0.000001 0.000000 0.000000 0.000000 0.000000 216 217 218 219 220 Eigenvalues -- -0.770775 -0.770739 -0.770703 -0.770667 -0.770632 R1 5.910000 5.924000 5.938000 5.952000 5.966000 R2 5.342592 5.354068 5.365917 5.378149 5.390770 R3 0.964683 0.964673 0.964662 0.964650 0.964636 R4 0.964559 0.964541 0.964524 0.964508 0.964495 A1 103.354518 103.365520 103.376518 103.387508 103.398486 A2 121.946817 122.151565 122.327994 122.475183 122.592613 D1 0.000000 0.000000 -0.000001 -0.000001 0.000000 221 222 223 224 225 Eigenvalues -- -0.770597 -0.770562 -0.770528 -0.770494 -0.770460 R1 5.980000 5.994000 6.008000 6.022000 6.036000 R2 5.403779 5.417172 5.430942 5.445076 5.459561 R3 0.964621 0.964606 0.964590 0.964575 0.964559 R4 0.964482 0.964471 0.964462 0.964454 0.964447 A1 103.409445 103.420381 103.431286 103.442159 103.452998 A2 122.680147 122.737990 122.766677 122.767068 122.740304 D1 0.000001 0.000000 0.000000 0.000000 0.000000 226 227 228 229 230 Eigenvalues -- -0.770427 -0.770394 -0.770361 -0.770328 -0.770296 R1 6.050000 6.064000 6.078000 6.092000 6.106000 R2 5.474378 5.489508 5.504927 5.520611 5.536533 R3 0.964543 0.964528 0.964513 0.964499 0.964487 R4 0.964441 0.964437 0.964434 0.964431 0.964429 A1 103.463801 103.474571 103.485311 103.496024 103.506714 A2 122.687785 122.611141 122.512204 122.392986 122.255672 D1 0.000000 0.000000 0.000000 0.000000 -0.000001 231 232 233 234 235 Eigenvalues -- -0.770264 -0.770233 -0.770201 -0.770170 -0.770139 R1 6.120000 6.134000 6.148000 6.162000 6.176000 R2 5.552662 5.568967 5.585412 5.601962 5.618582 R3 0.964475 0.964465 0.964456 0.964449 0.964444 R4 0.964429 0.964428 0.964428 0.964429 0.964430 A1 103.517380 103.528022 103.538634 103.549215 103.559758 A2 122.102639 121.936494 121.759949 121.575767 121.386711 D1 0.000000 0.000000 0.000000 0.000000 0.000000 236 237 238 239 240 Eigenvalues -- -0.770108 -0.770078 -0.770048 -0.770018 -0.769988 R1 6.190000 6.204000 6.218000 6.232000 6.246000 R2 5.635237 5.651889 5.668504 5.685045 5.701478 R3 0.964439 0.964436 0.964433 0.964432 0.964431 R4 0.964431 0.964431 0.964432 0.964433 0.964433 A1 103.570254 103.580693 103.591057 103.601330 103.611493 A2 121.195525 121.004928 120.817621 120.636274 120.463437 D1 0.000000 0.000000 0.000000 0.000000 0.000000 241 242 243 244 245 Eigenvalues -- -0.769958 -0.769929 -0.769900 -0.769871 -0.769842 R1 6.260000 6.274000 6.288000 6.302000 6.316000 R2 5.717770 5.733894 5.749823 5.765536 5.781016 R3 0.964431 0.964431 0.964430 0.964429 0.964426 R4 0.964433 0.964432 0.964430 0.964428 0.964425 A1 103.621528 103.631419 103.641151 103.650709 103.660082 A2 120.301457 120.152422 120.018175 119.900243 119.799817 D1 0.000000 0.000000 0.000000 0.000000 -0.000001 246 247 248 249 250 Eigenvalues -- -0.769813 -0.769785 -0.769757 -0.769729 -0.769701 R1 6.330000 6.344000 6.358000 6.372000 6.386000 R2 5.796250 5.811231 5.825956 5.840426 5.854646 R3 0.964422 0.964417 0.964411 0.964403 0.964394 R4 0.964422 0.964418 0.964413 0.964407 0.964401 A1 103.669262 103.678245 103.687031 103.695623 103.704030 A2 119.717752 119.654553 119.610391 119.585113 119.578267 D1 0.000000 0.000000 0.000001 0.000000 0.000001 251 252 253 254 255 Eigenvalues -- -0.769673 -0.769646 -0.769619 -0.769592 -0.769565 R1 6.400000 6.414000 6.428000 6.442000 6.456000 R2 5.868627 5.882381 5.895923 5.909272 5.922447 R3 0.964385 0.964375 0.964365 0.964355 0.964344 R4 0.964394 0.964386 0.964378 0.964369 0.964360 A1 103.712265 103.720343 103.728281 103.736097 103.743810 A2 119.589132 119.616752 119.659969 119.717460 119.787772 D1 0.000002 0.000001 0.000000 0.000000 0.000000 256 257 258 259 260 Eigenvalues -- -0.769538 -0.769512 -0.769485 -0.769459 -0.769434 R1 6.470000 6.484000 6.498000 6.512000 6.526000 R2 5.935470 5.948363 5.961149 5.973850 5.986488 R3 0.964334 0.964324 0.964314 0.964305 0.964296 R4 0.964350 0.964341 0.964330 0.964320 0.964309 A1 103.751437 103.758994 103.766495 103.773953 103.781374 A2 119.869349 119.960567 120.059759 120.165282 120.275566 D1 0.000000 0.000000 0.000000 0.000000 0.000000 261 262 263 264 265 Eigenvalues -- -0.769408 -0.769382 -0.769357 -0.769332 -0.769307 R1 6.540000 6.554000 6.568000 6.582000 6.596000 R2 5.999083 6.011656 6.024226 6.036811 6.049431 R3 0.964288 0.964279 0.964271 0.964264 0.964256 R4 0.964299 0.964288 0.964278 0.964267 0.964257 A1 103.788765 103.796128 103.803454 103.810746 103.818000 A2 120.389091 120.504363 120.619932 120.734398 120.846380 D1 -0.000001 -0.000001 0.000000 0.000001 0.000002 266 267 268 269 270 Eigenvalues -- -0.769282 -0.769258 -0.769234 -0.769210 -0.769186 R1 6.610000 6.624000 6.638000 6.652000 6.666000 R2 6.062104 6.074844 6.087667 6.100585 6.113609 R3 0.964248 0.964240 0.964232 0.964224 0.964216 R4 0.964247 0.964238 0.964228 0.964219 0.964211 A1 103.825212 103.832389 103.839538 103.846660 103.853755 A2 120.954549 121.057681 121.154675 121.244565 121.326527 D1 0.000002 0.000002 0.000000 0.000001 0.000001 271 272 273 274 275 Eigenvalues -- -0.769162 -0.769138 -0.769115 -0.769092 -0.769069 R1 6.680000 6.694000 6.708000 6.722000 6.736000 R2 6.126747 6.140007 6.153392 6.166906 6.180550 R3 0.964208 0.964200 0.964193 0.964185 0.964178 R4 0.964202 0.964195 0.964187 0.964180 0.964174 A1 103.860819 103.867847 103.874836 103.881785 103.888693 A2 121.399887 121.464119 121.518852 121.563860 121.599071 D1 0.000001 0.000001 0.000001 0.000000 -0.000002 276 277 278 279 280 Eigenvalues -- -0.769046 -0.769023 -0.769001 -0.768978 -0.768956 R1 6.750000 6.764000 6.778000 6.792000 6.806000 R2 6.194322 6.208218 6.222236 6.236367 6.250603 R3 0.964171 0.964164 0.964158 0.964152 0.964146 R4 0.964167 0.964162 0.964156 0.964151 0.964147 A1 103.895560 103.902389 103.909182 103.915940 103.922664 A2 121.624561 121.640552 121.647408 121.645622 121.635803 D1 -0.000002 0.000000 -0.000001 -0.000001 0.000000 281 282 283 284 285 Eigenvalues -- -0.768934 -0.768912 -0.768891 -0.768869 -0.768848 R1 6.820000 6.834000 6.848000 6.862000 6.876000 R2 6.264937 6.279356 6.293850 6.308407 6.323014 R3 0.964141 0.964136 0.964132 0.964128 0.964124 R4 0.964142 0.964138 0.964134 0.964131 0.964127 A1 103.929356 103.936013 103.942635 103.949220 103.955766 A2 121.618661 121.594991 121.565656 121.531567 121.493667 D1 0.000002 0.000002 0.000000 -0.000001 -0.000001 286 287 288 289 290 Eigenvalues -- -0.768826 -0.768805 -0.768784 -0.768763 -0.768743 R1 6.890000 6.904000 6.918000 6.932000 6.946000 R2 6.337659 6.352328 6.367011 6.381694 6.396366 R3 0.964121 0.964118 0.964115 0.964112 0.964110 R4 0.964124 0.964120 0.964117 0.964114 0.964111 A1 103.962271 103.968730 103.975141 103.981502 103.987811 A2 121.452918 121.410279 121.366693 121.323065 121.280233 D1 0.000001 0.000001 0.000001 0.000001 0.000001 291 292 293 294 295 Eigenvalues -- -0.768722 -0.768701 -0.768681 -0.768661 -0.768641 R1 6.960000 6.974000 6.988000 7.002000 7.016000 R2 6.411018 6.425641 6.440223 6.454755 6.469229 R3 0.964107 0.964104 0.964101 0.964099 0.964096 R4 0.964108 0.964104 0.964101 0.964098 0.964094 A1 103.994069 104.000278 104.006425 104.012498 104.018504 A2 121.238944 121.199863 121.163821 121.131523 121.103477 D1 0.000002 0.000001 0.000000 -0.000001 -0.000002 296 297 298 299 300 Eigenvalues -- -0.768621 -0.768601 -0.768581 -0.768561 -0.768542 R1 7.030000 7.044000 7.058000 7.072000 7.086000 R2 6.483641 6.497986 6.512261 6.526465 6.540598 R3 0.964093 0.964090 0.964087 0.964083 0.964079 R4 0.964091 0.964087 0.964083 0.964079 0.964075 A1 104.024449 104.030322 104.036120 104.041849 104.047517 A2 121.080149 121.061833 121.048708 121.040864 121.038304 D1 -0.000002 -0.000001 -0.000001 0.000001 0.000000 301 302 303 304 305 Eigenvalues -- -0.768522 -0.768503 -0.768484 -0.768465 -0.768446 R1 7.100000 7.114000 7.128000 7.142000 7.156000 R2 6.554661 6.568656 6.582585 6.596451 6.610259 R3 0.964074 0.964070 0.964065 0.964060 0.964055 R4 0.964071 0.964066 0.964062 0.964057 0.964052 A1 104.053130 104.058690 104.064201 104.069664 104.075079 A2 121.040956 121.048684 121.061297 121.078552 121.100153 D1 -0.000001 0.000000 0.000000 0.000000 0.000000 306 307 308 309 310 Eigenvalues -- -0.768427 -0.768408 -0.768389 -0.768371 -0.768353 R1 7.170000 7.184000 7.198000 7.212000 7.226000 R2 6.624013 6.637718 6.651381 6.665007 6.678603 R3 0.964050 0.964045 0.964040 0.964035 0.964029 R4 0.964047 0.964042 0.964037 0.964032 0.964027 A1 104.080447 104.085770 104.091049 104.096286 104.101484 A2 121.125755 121.154968 121.187361 121.222467 121.259796 D1 0.000000 -0.000001 -0.000001 -0.000001 0.000000 311 312 313 314 315 Eigenvalues -- -0.768334 -0.768316 -0.768298 -0.768280 -0.768262 R1 7.240000 7.254000 7.268000 7.282000 7.296000 R2 6.692175 6.705732 6.719278 6.732822 6.746370 R3 0.964024 0.964019 0.964013 0.964008 0.964002 R4 0.964022 0.964016 0.964011 0.964006 0.964001 A1 104.106646 104.111775 104.116875 104.121949 104.126999 A2 121.298843 121.339095 121.380042 121.421186 121.462048 D1 0.000000 0.000000 0.000000 0.000000 0.000000 316 317 318 319 320 Eigenvalues -- -0.768245 -0.768227 -0.768210 -0.768193 -0.768175 R1 7.310000 7.324000 7.338000 7.352000 7.366000 R2 6.759927 6.773500 6.787093 6.800711 6.814358 R3 0.963997 0.963991 0.963986 0.963981 0.963975 R4 0.963996 0.963990 0.963985 0.963980 0.963976 A1 104.132026 104.137034 104.142022 104.146991 104.151942 A2 121.502169 121.541126 121.578527 121.614023 121.647310 D1 0.000000 0.000000 0.000000 -0.000001 -0.000002 321 322 323 324 325 Eigenvalues -- -0.768158 -0.768141 -0.768125 -0.768108 -0.768091 R1 7.380000 7.394000 7.408000 7.422000 7.436000 R2 6.828038 6.841753 6.855505 6.869296 6.883127 R3 0.963970 0.963965 0.963960 0.963956 0.963951 R4 0.963971 0.963966 0.963962 0.963957 0.963953 A1 104.156873 104.161784 104.166673 104.171540 104.176384 A2 121.678132 121.706283 121.731607 121.753994 121.773373 D1 0.000000 0.000001 0.000001 0.000002 0.000000 326 327 328 329 330 Eigenvalues -- -0.768075 -0.768058 -0.768042 -0.768026 -0.768010 R1 7.450000 7.464000 7.478000 7.492000 7.506000 R2 6.896998 6.910909 6.924860 6.938847 6.952866 R3 0.963947 0.963942 0.963938 0.963934 0.963930 R4 0.963949 0.963945 0.963941 0.963937 0.963933 A1 104.181206 104.186012 104.190799 104.195540 104.200240 A2 121.789697 121.802938 121.813211 121.820758 121.825770 D1 0.000000 0.000000 0.000000 0.000000 0.000000 331 332 333 334 335 Eigenvalues -- -0.767994 -0.767978 -0.767962 -0.767947 -0.767931 R1 7.520000 7.534000 7.548000 7.562000 7.576000 R2 6.966916 6.980992 6.995093 7.009215 7.023354 R3 0.963927 0.963924 0.963921 0.963917 0.963914 R4 0.963930 0.963926 0.963923 0.963920 0.963916 A1 104.204921 104.209554 104.214136 104.218675 104.223175 A2 121.828521 121.829193 121.828017 121.825253 121.821161 D1 0.000000 0.000000 0.000000 0.000000 0.000001 336 337 338 339 340 Eigenvalues -- -0.767916 -0.767900 -0.767885 -0.767870 -0.767855 R1 7.590000 7.604000 7.618000 7.632000 7.646000 R2 7.037507 7.051670 7.065840 7.080013 7.094185 R3 0.963911 0.963908 0.963905 0.963903 0.963900 R4 0.963913 0.963910 0.963907 0.963904 0.963901 A1 104.227638 104.232063 104.236451 104.240799 104.245107 A2 121.816009 121.810064 121.803597 121.796878 121.790179 D1 0.000002 0.000002 0.000001 0.000002 0.000002 341 342 343 344 345 Eigenvalues -- -0.767840 -0.767825 -0.767810 -0.767795 -0.767780 R1 7.660000 7.674000 7.688000 7.702000 7.716000 R2 7.108353 7.122514 7.136664 7.150801 7.164921 R3 0.963897 0.963895 0.963892 0.963890 0.963887 R4 0.963898 0.963895 0.963892 0.963889 0.963886 A1 104.249372 104.253595 104.257773 104.261909 104.266003 A2 121.783768 121.777898 121.772800 121.768684 121.765731 D1 0.000002 0.000001 0.000001 0.000000 -0.000001 346 347 348 349 350 Eigenvalues -- -0.767766 -0.767751 -0.767736 -0.767722 -0.767708 R1 7.730000 7.744000 7.758000 7.772000 7.786000 R2 7.179024 7.193108 7.207171 7.221213 7.235232 R3 0.963885 0.963882 0.963879 0.963876 0.963874 R4 0.963883 0.963880 0.963877 0.963874 0.963871 A1 104.270056 104.274071 104.278049 104.281993 104.285905 A2 121.764090 121.763884 121.765201 121.768098 121.772606 D1 -0.000002 -0.000002 -0.000002 -0.000002 0.000000 351 352 353 354 355 Eigenvalues -- -0.767693 -0.767679 -0.767665 -0.767651 -0.767637 R1 7.800000 7.814000 7.828000 7.842000 7.856000 R2 7.249231 7.263207 7.277163 7.291099 7.305017 R3 0.963871 0.963868 0.963865 0.963861 0.963858 R4 0.963868 0.963865 0.963862 0.963859 0.963856 A1 104.289788 104.293645 104.297478 104.301289 104.305081 A2 121.778725 121.786428 121.795668 121.806372 121.818449 D1 0.000001 0.000002 0.000001 0.000000 0.000001 356 357 358 359 360 Eigenvalues -- -0.767623 -0.767609 -0.767595 -0.767581 -0.767567 R1 7.870000 7.884000 7.898000 7.912000 7.926000 R2 7.318917 7.332801 7.346672 7.360531 7.374381 R3 0.963855 0.963852 0.963848 0.963845 0.963841 R4 0.963853 0.963850 0.963846 0.963843 0.963840 A1 104.308857 104.312617 104.316364 104.320100 104.323825 A2 121.831792 121.846279 121.861778 121.878147 121.895242 D1 0.000002 0.000002 0.000000 0.000000 0.000001 361 362 363 364 365 Eigenvalues -- -0.767554 -0.767540 -0.767527 -0.767513 -0.767500 R1 7.940000 7.954000 7.968000 7.982000 7.996000 R2 7.388222 7.402057 7.415888 7.429717 7.443545 R3 0.963838 0.963835 0.963831 0.963828 0.963824 R4 0.963837 0.963833 0.963830 0.963827 0.963823 A1 104.327541 104.331248 104.334947 104.338637 104.342318 A2 121.912913 121.931015 121.949403 121.967934 121.986464 D1 0.000001 0.000000 -0.000001 0.000000 0.000000 366 367 368 369 370 Eigenvalues -- -0.767487 -0.767474 -0.767461 -0.767448 -0.767435 R1 8.010000 8.024000 8.038000 8.052000 8.066000 R2 7.457376 7.471210 7.485050 7.498896 7.512749 R3 0.963821 0.963817 0.963813 0.963810 0.963807 R4 0.963820 0.963817 0.963813 0.963810 0.963807 A1 104.345992 104.349658 104.353318 104.356972 104.360621 A2 122.004844 122.022909 122.040525 122.057656 122.074263 D1 0.000000 0.000000 0.000000 0.000000 0.000000 371 372 373 374 375 Eigenvalues -- -0.767422 -0.767409 -0.767396 -0.767384 -0.767371 R1 8.080000 8.094000 8.108000 8.122000 8.136000 R2 7.526611 7.540480 7.554358 7.568246 7.582145 R3 0.963804 0.963800 0.963797 0.963794 0.963791 R4 0.963804 0.963801 0.963797 0.963794 0.963791 A1 104.364228 104.367846 104.371449 104.375021 104.378570 A2 122.090204 122.105537 122.120186 122.134067 122.147148 D1 0.000000 0.000000 0.000000 0.000000 0.000000 376 377 378 379 380 Eigenvalues -- -0.767359 -0.767346 -0.767334 -0.767322 -0.767310 R1 8.150000 8.164000 8.178000 8.192000 8.206000 R2 7.596054 7.609974 7.623905 7.637847 7.651800 R3 0.963788 0.963785 0.963781 0.963778 0.963775 R4 0.963788 0.963785 0.963782 0.963779 0.963776 A1 104.382101 104.385613 104.389106 104.392581 104.396035 A2 122.159406 122.170825 122.181399 122.191131 122.200036 D1 0.000000 0.000000 0.000000 0.000000 0.000000 381 382 383 384 385 Eigenvalues -- -0.767298 -0.767286 -0.767274 -0.767262 -0.767250 R1 8.220000 8.234000 8.248000 8.262000 8.276000 R2 7.665763 7.679737 7.693719 7.707710 7.721708 R3 0.963772 0.963770 0.963767 0.963764 0.963761 R4 0.963773 0.963771 0.963768 0.963765 0.963762 A1 104.399469 104.402880 104.406266 104.409627 104.412960 A2 122.208138 122.215475 122.222098 122.228070 122.233463 D1 0.000000 0.000000 0.000000 0.000000 0.000000 386 387 388 389 390 Eigenvalues -- -0.767238 -0.767227 -0.767215 -0.767204 -0.767192 R1 8.290000 8.304000 8.318000 8.332000 8.346000 R2 7.735713 7.749723 7.763737 7.777755 7.791775 R3 0.963759 0.963756 0.963754 0.963751 0.963749 R4 0.963760 0.963757 0.963754 0.963752 0.963749 A1 104.416265 104.419542 104.422789 104.426006 104.429194 A2 122.238350 122.242812 122.246929 122.250784 122.254457 D1 0.000000 0.000000 0.000000 0.000000 0.000000 391 392 393 394 395 Eigenvalues -- -0.767181 -0.767169 -0.767158 -0.767147 -0.767136 R1 8.360000 8.374000 8.388000 8.402000 8.416000 R2 7.805796 7.819817 7.833837 7.847855 7.861871 R3 0.963747 0.963744 0.963742 0.963740 0.963737 R4 0.963747 0.963744 0.963742 0.963740 0.963737 A1 104.432352 104.435481 104.438581 104.441651 104.444693 A2 122.258027 122.261569 122.265156 122.268854 122.272721 D1 0.000000 0.000000 0.000000 0.000000 0.000000 396 397 398 399 400 Eigenvalues -- -0.767124 -0.767113 -0.767102 -0.767091 -0.767080 R1 8.430000 8.444000 8.458000 8.472000 8.486000 R2 7.875884 7.889893 7.903897 7.917897 7.931891 R3 0.963735 0.963733 0.963731 0.963728 0.963726 R4 0.963735 0.963733 0.963730 0.963728 0.963726 A1 104.447707 104.450693 104.453652 104.456586 104.459494 A2 122.276814 122.281179 122.285857 122.290882 122.296279 D1 0.000000 0.000000 0.000000 0.000000 0.000000 401 402 403 404 405 Eigenvalues -- -0.767070 -0.767059 -0.767048 -0.767037 -0.767027 R1 8.500000 8.514000 8.528000 8.542000 8.556000 R2 7.945880 7.959864 7.973841 7.987813 8.001780 R3 0.963724 0.963722 0.963720 0.963717 0.963715 R4 0.963723 0.963721 0.963719 0.963717 0.963714 A1 104.462378 104.465239 104.468078 104.470896 104.473694 A2 122.302069 122.308263 122.314866 122.321878 122.329292 D1 0.000000 0.000000 0.000000 0.000000 0.000000 406 407 408 409 410 Eigenvalues -- -0.767016 -0.767005 -0.766995 -0.766984 -0.766974 R1 8.570000 8.584000 8.598000 8.612000 8.626000 R2 8.015740 8.029696 8.043647 8.057593 8.071535 R3 0.963713 0.963711 0.963708 0.963706 0.963704 R4 0.963712 0.963710 0.963708 0.963705 0.963703 A1 104.476473 104.479236 104.481982 104.484714 104.487432 A2 122.337095 122.345271 122.353796 122.362648 122.371800 D1 0.000000 0.000000 0.000000 0.000000 0.000000 411 412 413 414 415 Eigenvalues -- -0.766963 -0.766953 -0.766943 -0.766932 -0.766922 R1 8.640000 8.654000 8.668000 8.682000 8.696000 R2 8.085474 8.099408 8.113340 8.127269 8.141197 R3 0.963702 0.963699 0.963697 0.963695 0.963692 R4 0.963701 0.963699 0.963696 0.963694 0.963692 A1 104.490137 104.492831 104.495514 104.498187 104.500852 A2 122.381223 122.390885 122.400756 122.410799 122.420973 D1 0.000000 0.000000 0.000000 0.000000 0.000000 416 417 418 419 420 Eigenvalues -- -0.766912 -0.766902 -0.766892 -0.766882 -0.766872 R1 8.710000 8.724000 8.738000 8.752000 8.766000 R2 8.155123 8.169048 8.182972 8.196896 8.210820 R3 0.963690 0.963688 0.963686 0.963683 0.963681 R4 0.963690 0.963688 0.963685 0.963683 0.963681 A1 104.503509 104.506159 104.508803 104.511446 104.514076 A2 122.431231 122.441537 122.451875 122.462238 122.472581 D1 0.000000 0.000000 0.000000 0.000000 0.000000 421 422 423 424 425 Eigenvalues -- -0.766862 -0.766852 -0.766842 -0.766832 -0.766822 R1 8.780000 8.794000 8.808000 8.822000 8.836000 R2 8.224745 8.238669 8.252594 8.266521 8.280449 R3 0.963679 0.963677 0.963674 0.963672 0.963670 R4 0.963679 0.963676 0.963674 0.963672 0.963670 A1 104.516696 104.519323 104.521939 104.524544 104.527142 A2 122.482883 122.493164 122.503371 122.513474 122.523453 D1 0.000000 0.000000 0.000000 0.000000 0.000000 426 427 428 429 430 Eigenvalues -- -0.766813 -0.766803 -0.766793 -0.766784 -0.766774 R1 8.850000 8.864000 8.878000 8.892000 8.906000 R2 8.294378 8.308310 8.322244 8.336180 8.350118 R3 0.963668 0.963665 0.963663 0.963661 0.963659 R4 0.963668 0.963665 0.963663 0.963661 0.963659 A1 104.529734 104.532320 104.534899 104.537473 104.540040 A2 122.533289 122.542962 122.552456 122.561758 122.570853 D1 0.000000 0.000000 0.000000 0.000000 0.000000 431 432 433 434 435 Eigenvalues -- -0.766765 -0.766755 -0.766746 -0.766737 -0.766727 R1 8.920000 8.934000 8.948000 8.962000 8.976000 R2 8.364060 8.378004 8.391951 8.405901 8.419854 R3 0.963657 0.963654 0.963652 0.963650 0.963648 R4 0.963657 0.963654 0.963652 0.963650 0.963648 A1 104.542600 104.545153 104.547698 104.550233 104.552759 A2 122.579732 122.588385 122.596809 122.605000 122.612963 D1 0.000000 0.000000 0.000000 0.000000 0.000000 436 437 438 439 440 Eigenvalues -- -0.766718 -0.766709 -0.766700 -0.766691 -0.766682 R1 8.990000 9.004000 9.018000 9.032000 9.046000 R2 8.433809 8.447767 8.461728 8.475691 8.489656 R3 0.963646 0.963643 0.963641 0.963639 0.963637 R4 0.963646 0.963644 0.963642 0.963639 0.963637 A1 104.555274 104.557777 104.560267 104.562744 104.565207 A2 122.620705 122.628234 122.635561 122.642698 122.649657 D1 0.000000 0.000000 0.000000 0.000000 0.000000 441 442 443 444 445 Eigenvalues -- -0.766673 -0.766664 -0.766655 -0.766646 -0.766638 R1 9.060000 9.074000 9.088000 9.102000 9.116000 R2 8.503623 8.517592 8.531563 8.545535 8.559508 R3 0.963635 0.963633 0.963631 0.963629 0.963627 R4 0.963635 0.963633 0.963631 0.963629 0.963627 A1 104.567656 104.570090 104.572508 104.574911 104.577298 A2 122.656452 122.663099 122.669614 122.676014 122.682316 D1 0.000000 0.000000 0.000000 0.000000 0.000000 446 447 448 449 450 Eigenvalues -- -0.766629 -0.766620 -0.766612 -0.766603 -0.766594 R1 9.130000 9.144000 9.158000 9.172000 9.186000 R2 8.573481 8.587456 8.601431 8.615406 8.629381 R3 0.963625 0.963623 0.963621 0.963619 0.963618 R4 0.963625 0.963623 0.963621 0.963619 0.963617 A1 104.579668 104.582022 104.584358 104.586678 104.588979 A2 122.688536 122.694692 122.700799 122.706873 122.712929 D1 0.000000 0.000000 0.000000 0.000000 0.000000 451 452 453 454 455 Eigenvalues -- -0.766586 -0.766577 -0.766569 -0.766561 -0.766552 R1 9.200000 9.214000 9.228000 9.242000 9.256000 R2 8.643357 8.657331 8.671306 8.685280 8.699253 R3 0.963616 0.963614 0.963612 0.963610 0.963608 R4 0.963616 0.963614 0.963612 0.963610 0.963608 A1 104.591264 104.593530 104.595779 104.598010 104.600224 A2 122.718981 122.725042 122.731124 122.737237 122.743390 D1 0.000000 0.000000 0.000000 0.000000 0.000000 456 457 458 459 460 Eigenvalues -- -0.766544 -0.766536 -0.766528 -0.766519 -0.766511 R1 9.270000 9.284000 9.298000 9.312000 9.326000 R2 8.713225 8.727196 8.741167 8.755136 8.769104 R3 0.963606 0.963605 0.963603 0.963601 0.963599 R4 0.963606 0.963605 0.963603 0.963601 0.963599 A1 104.602421 104.604600 104.606763 104.608909 104.611039 A2 122.749592 122.755849 122.762165 122.768545 122.774990 D1 0.000000 0.000000 0.000000 0.000000 0.000000 461 462 463 464 465 Eigenvalues -- -0.766503 -0.766495 -0.766487 -0.766479 -0.766471 R1 9.340000 9.354000 9.368000 9.382000 9.396000 R2 8.783071 8.797037 8.811003 8.824967 8.838930 R3 0.963598 0.963596 0.963594 0.963593 0.963591 R4 0.963597 0.963596 0.963594 0.963592 0.963591 A1 104.613154 104.615252 104.617336 104.619405 104.621461 A2 122.781502 122.788081 122.794724 122.801428 122.808190 D1 0.000000 0.000000 0.000000 0.000000 0.000000 466 467 468 469 470 Eigenvalues -- -0.766463 -0.766455 -0.766447 -0.766439 -0.766432 R1 9.410000 9.424000 9.438000 9.452000 9.466000 R2 8.852892 8.866854 8.880814 8.894775 8.908734 R3 0.963589 0.963587 0.963586 0.963584 0.963582 R4 0.963589 0.963587 0.963586 0.963584 0.963582 A1 104.623502 104.625530 104.627546 104.629550 104.631542 A2 122.815005 122.821867 122.828770 122.835708 122.842674 D1 0.000000 0.000000 0.000000 0.000000 0.000000 471 472 473 474 475 Eigenvalues -- -0.766424 -0.766416 -0.766408 -0.766401 -0.766393 R1 9.480000 9.494000 9.508000 9.522000 9.536000 R2 8.922693 8.936652 8.950611 8.964569 8.978528 R3 0.963581 0.963579 0.963578 0.963576 0.963574 R4 0.963581 0.963579 0.963577 0.963576 0.963574 A1 104.633522 104.635492 104.637451 104.639400 104.641340 A2 122.849661 122.856662 122.863670 122.870675 122.877670 D1 0.000000 0.000000 0.000000 0.000000 0.000000 476 477 478 479 480 Eigenvalues -- -0.766385 -0.766378 -0.766370 -0.766363 -0.766355 R1 9.550000 9.564000 9.578000 9.592000 9.606000 R2 8.992486 9.006445 9.020403 9.034362 9.048322 R3 0.963573 0.963571 0.963569 0.963568 0.963566 R4 0.963573 0.963571 0.963570 0.963568 0.963566 A1 104.643270 104.645192 104.647106 104.649012 104.650910 A2 122.884646 122.891599 122.898527 122.905428 122.912295 D1 0.000000 0.000000 0.000000 0.000000 0.000000 481 482 483 484 485 Eigenvalues -- -0.766348 -0.766340 -0.766333 -0.766325 -0.766318 R1 9.620000 9.634000 9.648000 9.662000 9.676000 R2 9.062281 9.076241 9.090201 9.104162 9.118123 R3 0.963565 0.963563 0.963562 0.963560 0.963558 R4 0.963565 0.963563 0.963562 0.963560 0.963559 A1 104.652800 104.654684 104.656561 104.658431 104.660294 A2 122.919129 122.925932 122.932699 122.939427 122.946115 D1 0.000000 0.000000 0.000000 0.000000 0.000000 486 487 488 489 490 Eigenvalues -- -0.766311 -0.766303 -0.766296 -0.766289 -0.766282 R1 9.690000 9.704000 9.718000 9.732000 9.746000 R2 9.132084 9.146046 9.160008 9.173970 9.187933 R3 0.963557 0.963555 0.963554 0.963552 0.963551 R4 0.963557 0.963556 0.963554 0.963552 0.963551 A1 104.662151 104.664002 104.665847 104.667688 104.669522 A2 122.952764 122.959373 122.965945 122.972480 122.978982 D1 0.000000 0.000000 0.000000 0.000000 0.000000 491 492 493 494 495 Eigenvalues -- -0.766274 -0.766267 -0.766260 -0.766253 -0.766246 R1 9.760000 9.774000 9.788000 9.802000 9.816000 R2 9.201896 9.215859 9.229822 9.243786 9.257749 R3 0.963549 0.963548 0.963546 0.963545 0.963543 R4 0.963549 0.963548 0.963546 0.963545 0.963543 A1 104.671352 104.673176 104.674996 104.676810 104.678619 A2 122.985454 122.991898 122.998317 123.004715 123.011095 D1 0.000000 0.000000 0.000000 0.000000 0.000000 496 497 498 499 500 Eigenvalues -- -0.766239 -0.766232 -0.766225 -0.766218 -0.766211 R1 9.830000 9.844000 9.858000 9.872000 9.886000 R2 9.271713 9.285676 9.299640 9.313603 9.327566 R3 0.963542 0.963540 0.963539 0.963537 0.963536 R4 0.963542 0.963540 0.963539 0.963537 0.963536 A1 104.680424 104.682222 104.684016 104.685803 104.687584 A2 123.017460 123.023816 123.030167 123.036518 123.042873 D1 0.000000 0.000000 0.000000 0.000000 0.000000 501 Eigenvalues -- -0.766204 R1 9.900000 R2 9.341529 R3 0.963534 R4 0.963534 A1 104.689359 A2 123.049233 D1 0.000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.066306 -0.000000 -5.193456 2 8 0 -0.247992 -0.000000 4.704877 3 1 0 0.524777 0.000000 4.129354 4 1 0 -1.000661 -0.000000 4.103306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 9.900000 0.000000 3 H 9.341529 0.963534 0.000000 4 H 9.343596 0.963534 1.525660 0.000000 Symmetry turned off by external request. Stoichiometry ClH2O(1-) Framework group CS[SG(ClH2O)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 430.8703846 0.4393495 0.4389020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.23046 -19.07862 -9.14291 -6.90128 -6.90127 Alpha occ. eigenvalues -- -6.90127 -0.96663 -0.48630 -0.48247 -0.34477 Alpha occ. eigenvalues -- -0.26845 -0.02982 -0.02976 -0.02975 Alpha virt. eigenvalues -- 0.07688 0.15284 0.20203 0.20452 0.22406 Alpha virt. eigenvalues -- 0.22551 0.23469 0.23508 0.23511 0.25995 Alpha virt. eigenvalues -- 0.52661 0.54352 0.68895 0.68915 0.68917 Alpha virt. eigenvalues -- 0.75527 0.75528 0.75528 0.75532 0.75532 Alpha virt. eigenvalues -- 0.97508 0.99435 1.04498 1.08093 1.18494 Alpha virt. eigenvalues -- 1.19680 1.32351 1.32749 1.70278 1.74176 Alpha virt. eigenvalues -- 1.76022 2.09094 2.09666 2.36856 2.43835 Alpha virt. eigenvalues -- 2.53111 2.53117 2.53118 2.55667 2.64569 Alpha virt. eigenvalues -- 2.64570 2.64570 2.64573 2.64573 2.89494 Alpha virt. eigenvalues -- 3.01945 4.97687 5.41247 5.88442 6.82041 Alpha virt. eigenvalues -- 6.84282 6.91430 6.96666 7.14315 9.78781 Alpha virt. eigenvalues -- 26.06126 26.06129 26.06129 49.89179 215.73538 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 18.000000 0.000000 -0.000000 -0.000000 2 O 0.000000 7.926244 0.313842 0.313823 3 H -0.000000 0.313842 0.431327 -0.022137 4 H -0.000000 0.313823 -0.022137 0.431372 Mulliken charges: 1 1 Cl -1.000000 2 O -0.553909 3 H 0.276967 4 H 0.276942 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 2 O -0.000000 Electronic spatial extent (au): = 2561.3144 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3554 Y= 0.0000 Z= 22.7907 Tot= 22.7934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0018 YY= -25.3771 ZZ= -173.0802 XY= 0.0000 XZ= -0.9244 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.4846 YY= 48.1093 ZZ= -99.5938 XY= 0.0000 XZ= -0.9244 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8370 YYY= 0.0000 ZZZ= 719.2179 XYY= 3.0995 XXY= 0.0000 XXZ= 69.2067 XZZ= 17.2449 YZZ= 0.0000 YYZ= 54.6377 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.9098 YYYY= -37.9605 ZZZZ= -8035.1589 XXXY= 0.0000 XXXZ= -1.6919 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -1.6823 ZZZY= -0.0000 XXYY= -13.3090 XXZZ= -593.9015 YYZZ= -654.6301 XXYZ= -0.0000 YYXZ= 2.9535 ZZXY= 0.0000 N-N= 1.832886321016D+01 E-N=-1.318313500570D+03 KE= 5.354109765819D+02 B after Tr= 0.186579 -0.000000 4.932327 Rot= 0.999999 -0.000000 0.001544 0.000000 Ang= 0.18 deg. Final structure in terms of initial Z-matrix: Cl O,1,B1 H,2,B2,1,A1 H,2,B3,3,A2,1,D1,0 Variables: B1=9.89999984 B2=0.96353418 B3=0.96353426 A1=52.27140838 A2=104.68935923 D1=0. 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ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 4 hours 53 minutes 35.6 seconds. Elapsed time: 0 days 0 hours 23 minutes 23.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sun Jul 26 08:18:15 2026.