Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385764/Gau-284006.inp" -scrdir="/scratch/webmo-1704971/385764/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 284007. 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). 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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 13-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ H2Cl2 HCl dimer Cs ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Cl 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 Variables: B1 0.93134 B2 1.82094 B3 0.92746 A1 166.8972 A2 115.9416 D1 0. Add virtual bond connecting atoms Cl3 and H1 Dist= 3.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9313 estimate D2E/DX2 ! ! R2 R(1,3) 1.8209 estimate D2E/DX2 ! ! R3 R(3,4) 0.9275 estimate D2E/DX2 ! ! A1 A(1,3,4) 115.9416 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 166.8972 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 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 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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 0.931340 3 17 0 0.412806 0.000000 -1.773535 4 1 0 1.317078 0.000000 -1.979624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 0.931340 0.000000 3 Cl 1.820943 2.736194 0.000000 4 H 2.377731 3.195060 0.927459 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.160574 0.482440 0.000000 2 17 0 0.020064 1.403120 0.000000 3 17 0 0.020064 -1.333074 0.000000 4 1 0 -0.842765 -1.673231 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 678.2423486 3.7703699 3.7495261 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 83.2296159295 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 3.03D-03 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.342623464 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.9997 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54968-101.51860 -9.48620 -9.45399 -7.24969 Alpha occ. eigenvalues -- -7.23858 -7.23843 -7.21681 -7.20690 -7.20674 Alpha occ. eigenvalues -- -0.96750 -0.91969 -0.56643 -0.49872 -0.37518 Alpha occ. eigenvalues -- -0.36446 -0.33367 -0.33275 Alpha virt. eigenvalues -- 0.00114 0.03939 0.05365 0.06105 0.06716 Alpha virt. eigenvalues -- 0.08957 0.09373 0.10866 0.13304 0.21427 Alpha virt. eigenvalues -- 0.27114 0.30777 0.33295 0.37772 0.38403 Alpha virt. eigenvalues -- 0.39673 0.41529 0.43467 0.44206 0.45300 Alpha virt. eigenvalues -- 0.45484 0.45594 0.46597 0.51427 0.52345 Alpha virt. eigenvalues -- 0.61898 0.86507 0.92157 1.06858 1.17634 Alpha virt. eigenvalues -- 1.58638 1.63604 1.69673 1.75858 2.05168 Alpha virt. eigenvalues -- 2.12483 2.18257 2.20389 2.23352 2.23650 Alpha virt. eigenvalues -- 2.24460 2.24880 2.26495 2.28774 2.33470 Alpha virt. eigenvalues -- 2.33859 2.33976 2.35223 2.40364 2.42882 Alpha virt. eigenvalues -- 2.42929 2.70479 3.41420 3.67439 9.94089 Alpha virt. eigenvalues -- 10.01756 25.73876 25.78962 25.79708 25.89706 Alpha virt. eigenvalues -- 26.56000 27.45469 215.99714 216.09262 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.814722 0.206229 -0.082911 0.000996 2 Cl 0.206229 16.904710 -0.045653 -0.006872 3 Cl -0.082911 -0.045653 16.848237 0.315284 4 H 0.000996 -0.006872 0.315284 0.658186 Mulliken charges: 1 1 H 0.060965 2 Cl -0.058414 3 Cl -0.034957 4 H 0.032406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl 0.002551 3 Cl -0.002551 Electronic spatial extent (au): = 299.4864 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8080 Y= -1.5074 Z= 0.0000 Tot= 1.7103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9634 YY= -26.5600 ZZ= -27.2656 XY= 1.8379 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2996 YY= -0.2970 ZZ= -1.0026 XY= 1.8379 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5110 YYY= -2.1283 ZZZ= 0.0000 XYY= -5.2717 XXY= -3.9839 XXZ= 0.0000 XZZ= -0.3977 YZZ= -0.9234 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.8472 YYYY= -312.9852 ZZZZ= -32.5387 XXXY= -0.1914 XXXZ= 0.0000 YYYX= 4.4857 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.5445 XXZZ= -10.5192 YYZZ= -61.5338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2975 N-N= 8.322961592954D+01 E-N=-2.358415665552D+03 KE= 9.216578809779D+02 Symmetry A' KE= 8.301591576295D+02 Symmetry A" KE= 9.149872334836D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003677813 -0.000000000 -0.585810459 2 17 -0.007567039 -0.000000000 0.650416769 3 17 -0.608726890 -0.000000000 0.077049020 4 1 0.619971742 -0.000000000 -0.141655329 ------------------------------------------------------------------- Cartesian Forces: Max 0.650416769 RMS 0.359073208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.650416502 RMS 0.372365872 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 1.30286 R2 0.00000 0.08061 R3 0.00000 0.00000 1.32927 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00230 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.08061 0.16000 1.30286 Eigenvalues --- 1.32927 RFO step: Lambda=-4.71223104D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.12187841 RMS(Int)= 0.00428516 Iteration 2 RMS(Cart)= 0.00401270 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.70D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.75998 0.65042 0.00000 0.21010 0.21010 1.97008 R2 3.44108 0.06547 0.00000 0.06799 0.06799 3.50908 R3 1.75264 0.63595 0.00000 0.20242 0.20242 1.95506 A1 2.02356 0.00061 0.00000 0.00056 0.00056 2.02412 A2 2.91291 0.01332 0.00000 0.01612 0.01612 2.92903 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.650417 0.000450 NO RMS Force 0.372366 0.000300 NO Maximum Displacement 0.211356 0.001800 NO RMS Displacement 0.125534 0.001200 NO Predicted change in Energy=-2.138743D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018483 0.000000 0.000678 2 17 0 -0.024221 0.000000 1.043185 3 17 0 0.383255 0.000000 -1.812268 4 1 0 1.389332 0.000000 -2.053415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.042523 0.000000 3 Cl 1.856924 2.884380 0.000000 4 H 2.490230 3.403978 1.034574 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164382 0.448598 0.000000 2 17 0 0.022787 1.481460 0.000000 3 17 0 0.022787 -1.402920 -0.000000 4 1 0 -0.939134 -1.783777 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 548.6558099 3.3923395 3.3714935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 78.0451600879 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 4.45D-03 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000532 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.538239452 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000166556 0.000000000 -0.272684997 2 17 -0.007067550 -0.000000000 0.319653858 3 17 -0.298056420 0.000000000 0.025302799 4 1 0.304957414 -0.000000000 -0.072271660 ------------------------------------------------------------------- Cartesian Forces: Max 0.319653858 RMS 0.174233022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.319688180 RMS 0.183836641 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-01 DEPred=-2.14D-01 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.15D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.43986 R2 0.03070 0.08276 R3 0.12848 0.02984 1.44954 A1 0.00508 0.00029 0.00495 0.16003 A2 0.00687 0.00038 0.00670 0.00005 0.00236 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14639094 RMS(Int)= 0.12271577 Iteration 2 RMS(Cart)= 0.10292892 RMS(Int)= 0.00841766 Iteration 3 RMS(Cart)= 0.00751726 RMS(Int)= 0.00000033 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.48D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97008 0.31969 0.42021 0.00000 0.42021 2.39029 R2 3.50908 0.04735 0.13599 0.00000 0.13599 3.64507 R3 1.95506 0.31340 0.40484 0.00000 0.40484 2.35990 A1 2.02412 -0.00156 0.00111 0.00000 0.00111 2.02523 A2 2.92903 0.01046 0.03224 0.00000 0.03224 2.96127 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.319688 0.000450 NO RMS Force 0.183837 0.000300 NO Maximum Displacement 0.424654 0.001800 NO RMS Displacement 0.252604 0.001200 NO Predicted change in Energy=-4.126175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053571 0.000000 0.003210 2 17 0 -0.075787 0.000000 1.267902 3 17 0 0.325654 0.000000 -1.888030 4 1 0 1.533587 -0.000000 -2.204901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.264887 0.000000 3 Cl 1.928886 3.181362 0.000000 4 H 2.719343 3.827591 1.248803 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.165900 0.381187 0.000000 2 17 0 0.028354 1.638574 0.000000 3 17 0 0.028354 -1.542788 -0.000000 4 1 0 -1.129939 -2.009550 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 381.7418334 2.7870706 2.7668698 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 69.5958547058 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 7.96D-03 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000849 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.662620097 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002220055 -0.000000000 -0.007687484 2 17 -0.003292448 -0.000000000 0.029957383 3 17 -0.022821028 0.000000000 -0.018413714 4 1 0.023893421 -0.000000000 -0.003856185 ------------------------------------------------------------------- Cartesian Forces: Max 0.029957383 RMS 0.014194896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030010318 RMS 0.018443891 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.98207 R2 0.01688 0.08299 R3 -0.30986 0.01707 1.03016 A1 0.00449 0.00041 0.00449 0.16006 A2 0.00450 0.00040 0.00450 0.00006 0.00236 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.08205 0.15999 0.69640 Eigenvalues --- 1.31690 RFO step: Lambda=-1.45223864D-02 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.26282. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.16805974 RMS(Int)= 0.11130857 Iteration 2 RMS(Cart)= 0.12463285 RMS(Int)= 0.02724617 Iteration 3 RMS(Cart)= 0.03624194 RMS(Int)= 0.00107170 Iteration 4 RMS(Cart)= 0.00107973 RMS(Int)= 0.00000017 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.42D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39029 0.03001 0.11044 -0.01257 0.09787 2.48816 R2 3.64507 0.02205 0.03574 0.25164 0.28738 3.93244 R3 2.35990 0.02409 0.10640 -0.01662 0.08977 2.44967 A1 2.02523 -0.00551 0.00029 -0.02988 -0.02958 1.99565 A2 2.96127 0.00661 0.00847 0.43579 0.44426 3.40553 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.030010 0.000450 NO RMS Force 0.018444 0.000300 NO Maximum Displacement 0.408547 0.001800 NO RMS Displacement 0.298894 0.001200 NO Predicted change in Energy=-3.362396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.153978 -0.000000 0.130917 2 17 0 -0.291981 0.000000 1.369772 3 17 0 0.323598 0.000000 -1.943117 4 1 0 1.544289 -0.000000 -2.379391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.316678 0.000000 3 Cl 2.080959 3.369596 0.000000 4 H 2.869601 4.174699 1.296310 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.175116 0.439526 0.000000 2 17 0 0.037016 1.739004 -0.000000 3 17 0 0.037016 -1.630592 -0.000000 4 1 0 -1.083430 -2.282527 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 402.9441550 2.4755099 2.4603943 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 65.8202909182 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.05D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002745 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.669319948 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004009071 0.000000000 0.015397759 2 17 0.003254737 -0.000000000 -0.005987998 3 17 0.006410301 -0.000000000 -0.012569118 4 1 -0.005655966 0.000000000 0.003159358 ------------------------------------------------------------------- Cartesian Forces: Max 0.015397759 RMS 0.006712297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009439645 RMS 0.005609715 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.70D-03 DEPred=-3.36D-03 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 8.4853D-01 1.6390D+00 Trust test= 1.99D+00 RLast= 5.46D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82588 R2 -0.04161 0.06114 R3 -0.46191 -0.03961 0.88336 A1 0.00958 0.00240 0.00983 0.16002 A2 0.02167 0.00616 0.01813 -0.00147 0.00816 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00384 0.05372 0.15955 0.40402 Eigenvalues --- 1.31742 RFO step: Lambda=-2.89762978D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04346. Iteration 1 RMS(Cart)= 0.14262907 RMS(Int)= 0.10596591 Iteration 2 RMS(Cart)= 0.11633189 RMS(Int)= 0.02617807 Iteration 3 RMS(Cart)= 0.03862023 RMS(Int)= 0.00103111 Iteration 4 RMS(Cart)= 0.00094710 RMS(Int)= 0.00000014 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48816 -0.00674 0.00425 0.02792 0.03217 2.52034 R2 3.93244 0.00944 0.01249 0.22161 0.23410 4.16654 R3 2.44967 -0.00639 0.00390 0.02564 0.02954 2.47921 A1 1.99565 -0.00263 -0.00129 -0.02614 -0.02742 1.96822 A2 3.40553 -0.00257 0.01931 -0.46579 -0.44648 2.95905 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009440 0.000450 NO RMS Force 0.005610 0.000300 NO Maximum Displacement 0.477240 0.001800 NO RMS Displacement 0.269223 0.001200 NO Predicted change in Energy=-1.933443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.098567 0.000000 0.108423 2 17 0 -0.115652 0.000000 1.442018 3 17 0 0.329427 0.000000 -2.054476 4 1 0 1.614676 -0.000000 -2.317783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.333704 0.000000 3 Cl 2.204838 3.524708 0.000000 4 H 2.970130 4.138857 1.311943 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.181735 0.485848 0.000000 2 17 0 0.030285 1.810925 0.000000 3 17 0 0.030285 -1.713782 0.000000 4 1 0 -1.211427 -2.137275 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 331.3208104 2.2742420 2.2587377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 63.4226088010 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.15D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 0.000000 0.002835 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.670080735 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001674466 -0.000000000 0.023704861 2 17 -0.000910982 0.000000000 -0.018386110 3 17 0.013703305 -0.000000000 -0.010145670 4 1 -0.014466789 0.000000000 0.004826919 ------------------------------------------------------------------- Cartesian Forces: Max 0.023704861 RMS 0.010904531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018373116 RMS 0.010176425 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -7.61D-04 DEPred=-1.93D-03 R= 3.93D-01 Trust test= 3.93D-01 RLast= 5.07D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92804 R2 -0.02412 0.02363 R3 -0.38054 -0.02297 0.94799 A1 0.02179 0.01617 0.01877 0.15814 A2 0.00165 -0.00165 0.00251 -0.00268 0.01182 A3 0.00000 -0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01159 0.01938 0.15864 0.56132 Eigenvalues --- 1.31869 RFO step: Lambda=-2.31336842D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.32971. Iteration 1 RMS(Cart)= 0.13973787 RMS(Int)= 0.03901862 Iteration 2 RMS(Cart)= 0.05335470 RMS(Int)= 0.00248237 Iteration 3 RMS(Cart)= 0.00248630 RMS(Int)= 0.00000057 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.62D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52034 -0.01837 -0.01061 -0.01299 -0.02360 2.49673 R2 4.16654 0.00507 -0.07718 0.25411 0.17693 4.34347 R3 2.47921 -0.01514 -0.00974 -0.01149 -0.02123 2.45798 A1 1.96822 -0.00453 0.00904 -0.04424 -0.03520 1.93303 A2 2.95905 0.00289 0.14721 0.14062 0.28783 3.24687 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018373 0.000450 NO RMS Force 0.010176 0.000300 NO Maximum Displacement 0.279134 0.001800 NO RMS Displacement 0.182660 0.001200 NO Predicted change in Energy=-1.369453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.049144 0.000000 0.189916 2 17 0 -0.251519 0.000000 1.476466 3 17 0 0.334098 0.000000 -2.090815 4 1 0 1.598160 -0.000000 -2.397387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.321215 0.000000 3 Cl 2.298463 3.615030 0.000000 4 H 3.015557 4.292790 1.300707 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052556 0.539963 0.000000 2 17 0 0.035722 1.858225 0.000000 3 17 0 0.035722 -1.756805 -0.000000 4 1 0 -1.161981 -2.264099 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 361.3748466 2.1586291 2.1458113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 62.2147147040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.18D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001637 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.671836726 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003337379 0.000000000 0.016904386 2 17 0.003455379 -0.000000000 -0.014088198 3 17 0.008640658 -0.000000000 -0.005956763 4 1 -0.008758657 0.000000000 0.003140576 ------------------------------------------------------------------- Cartesian Forces: Max 0.016904386 RMS 0.007659605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014504841 RMS 0.007185344 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.76D-03 DEPred=-1.37D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 1.4270D+00 1.0235D+00 Trust test= 1.28D+00 RLast= 3.41D-01 DXMaxT set to 1.02D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.83508 R2 0.01690 0.01993 R3 -0.46150 0.00159 0.88587 A1 -0.00367 0.02187 0.00078 0.15325 A2 0.01015 -0.00012 0.00617 -0.00224 0.01251 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01212 0.01587 0.15678 0.39910 Eigenvalues --- 1.32277 RFO step: Lambda=-6.96598065D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.09621. Iteration 1 RMS(Cart)= 0.11546943 RMS(Int)= 0.04220257 Iteration 2 RMS(Cart)= 0.03527004 RMS(Int)= 0.00005010 Iteration 3 RMS(Cart)= 0.00005805 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49673 -0.01450 -0.02587 -0.02048 -0.04635 2.45038 R2 4.34347 0.00278 0.19395 0.11073 0.30468 4.64814 R3 2.45798 -0.00925 -0.02328 -0.01323 -0.03650 2.42148 A1 1.93303 -0.00243 -0.03858 -0.02049 -0.05907 1.87396 A2 3.24687 -0.00040 0.31552 -0.13419 0.18133 3.42820 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014505 0.000450 NO RMS Force 0.007185 0.000300 NO Maximum Displacement 0.184974 0.001800 NO RMS Displacement 0.137046 0.001200 NO Predicted change in Energy=-5.909249D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.134882 0.000000 0.287801 2 17 0 -0.333696 0.000000 1.496863 3 17 0 0.339101 0.000000 -2.163399 4 1 0 1.589596 -0.000000 -2.443083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.296687 0.000000 3 Cl 2.459692 3.721582 0.000000 4 H 3.094175 4.384316 1.281390 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.202791 0.636245 0.000000 2 17 0 0.039489 1.910096 0.000000 3 17 0 0.039489 -1.811485 -0.000000 4 1 0 -1.139840 -2.312629 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 359.8731607 2.0368708 2.0254071 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 60.9317983637 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.31D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000718 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.672871926 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002367701 -0.000000000 0.004592823 2 17 0.002050330 0.000000000 -0.003448209 3 17 -0.001406089 -0.000000000 -0.001015362 4 1 0.001723459 0.000000000 -0.000129252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592823 RMS 0.002016373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003956121 RMS 0.001956444 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.04D-03 DEPred=-5.91D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 1.7213D+00 1.0928D+00 Trust test= 1.75D+00 RLast= 3.64D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81981 R2 0.02842 0.01571 R3 -0.44538 0.00501 0.92311 A1 -0.00699 0.02404 0.00313 0.15256 A2 0.01170 -0.00140 0.00413 -0.00190 0.01236 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00889 0.01304 0.15667 0.42489 Eigenvalues --- 1.32006 RFO step: Lambda=-3.33509573D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.14787. Iteration 1 RMS(Cart)= 0.07701198 RMS(Int)= 0.00343701 Iteration 2 RMS(Cart)= 0.00312526 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45038 -0.00396 -0.00685 -0.00264 -0.00949 2.44089 R2 4.64814 0.00117 0.04505 0.08076 0.12581 4.77395 R3 2.42148 0.00171 -0.00540 0.00253 -0.00287 2.41861 A1 1.87396 -0.00061 -0.00873 -0.01680 -0.02553 1.84842 A2 3.42820 -0.00163 0.02681 -0.13096 -0.10415 3.32405 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003956 0.000450 NO RMS Force 0.001956 0.000300 NO Maximum Displacement 0.115153 0.001800 NO RMS Displacement 0.076267 0.001200 NO Predicted change in Energy=-1.835095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.073946 0.000000 0.295133 2 17 0 -0.295327 0.000000 1.532885 3 17 0 0.344938 0.000000 -2.216558 4 1 0 1.606327 0.000000 -2.433279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.291664 0.000000 3 Cl 2.526268 3.803718 0.000000 4 H 3.129285 4.398494 1.279872 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.117809 0.667059 -0.000000 2 17 0 0.037849 1.949309 -0.000000 3 17 0 0.037849 -1.854409 0.000000 4 1 0 -1.169063 -2.280362 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 351.4733159 1.9527439 1.9419546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.9748388458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.32D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000645 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673144887 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001018769 0.000000000 0.002095297 2 17 0.000898316 -0.000000000 -0.001611846 3 17 -0.002477322 0.000000000 -0.000306281 4 1 0.002597774 -0.000000000 -0.000177169 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597774 RMS 0.001349195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590898 RMS 0.001388242 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -2.73D-04 DEPred=-1.84D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.8378D+00 4.9682D-01 Trust test= 1.49D+00 RLast= 1.66D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80618 R2 0.03300 0.01424 R3 -0.40598 -0.00545 0.94331 A1 -0.01498 0.02631 0.00530 0.15117 A2 0.00193 0.00143 0.01159 -0.00442 0.00863 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 0 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00600 0.00992 0.15605 0.46438 Eigenvalues --- 1.28718 RFO step: Lambda=-5.81047697D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.65801. Iteration 1 RMS(Cart)= 0.13600155 RMS(Int)= 0.01494194 Iteration 2 RMS(Cart)= 0.01704041 RMS(Int)= 0.00014835 Iteration 3 RMS(Cart)= 0.00015277 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.91D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44089 -0.00180 -0.01574 0.00643 -0.00931 2.43158 R2 4.77395 0.00049 0.20859 -0.01115 0.19744 4.97139 R3 2.41861 0.00259 -0.00476 0.00753 0.00277 2.42138 A1 1.84842 -0.00064 -0.04233 -0.00422 -0.04656 1.80187 A2 3.32405 -0.00097 -0.17269 -0.04253 -0.21521 3.10884 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002591 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.234887 0.001800 NO RMS Displacement 0.142691 0.001200 NO Predicted change in Energy=-9.123959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050351 0.000000 0.299416 2 17 0 -0.206717 0.000000 1.576615 3 17 0 0.354680 0.000000 -2.299965 4 1 0 1.632272 -0.000000 -2.397885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.286735 0.000000 3 Cl 2.630748 3.917020 0.000000 4 H 3.179096 4.379330 1.281339 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.062246 0.715598 0.000000 2 17 0 0.033946 2.002022 0.000000 3 17 0 0.033946 -1.914998 -0.000000 4 1 0 -1.216422 -2.195014 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 331.1119068 1.8460377 1.8358026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.6953598728 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.39D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001243 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673325812 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000129362 -0.000000000 -0.000409655 2 17 0.000017527 -0.000000000 0.000272299 3 17 -0.001786909 0.000000000 -0.000044374 4 1 0.001640020 -0.000000000 0.000181730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786909 RMS 0.000717444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621148 RMS 0.000740570 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -1.81D-04 DEPred=-9.12D-05 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 1.8378D+00 8.8771D-01 Trust test= 1.98D+00 RLast= 2.96D-01 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81558 R2 0.03188 0.01386 R3 -0.39967 -0.00845 0.93795 A1 -0.01934 0.02795 0.00730 0.15074 A2 0.00260 0.00215 0.01553 -0.00649 0.00742 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00369 0.00987 0.15620 0.47376 Eigenvalues --- 1.28202 RFO step: Lambda=-1.07910681D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.13855. Iteration 1 RMS(Cart)= 0.02665780 RMS(Int)= 0.00057303 Iteration 2 RMS(Cart)= 0.00055520 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.63D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43158 0.00027 -0.00129 0.00240 0.00111 2.43269 R2 4.97139 -0.00016 0.02736 -0.01102 0.01633 4.98773 R3 2.42138 0.00162 0.00038 0.00273 0.00311 2.42449 A1 1.80187 -0.00074 -0.00645 -0.00334 -0.00979 1.79208 A2 3.10884 -0.00012 -0.02982 -0.01157 -0.04138 3.06746 A3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.042758 0.001800 NO RMS Displacement 0.026761 0.001200 NO Predicted change in Energy=-6.579199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072978 0.000000 0.295047 2 17 0 -0.186772 0.000000 1.577332 3 17 0 0.354426 0.000000 -2.309508 4 1 0 1.635207 -0.000000 -2.384690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287325 0.000000 3 Cl 2.639390 3.924338 0.000000 4 H 3.177874 4.360875 1.282986 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.097298 0.719132 0.000000 2 17 0 0.033168 2.004858 0.000000 3 17 0 0.033168 -1.919479 0.000000 4 1 0 -1.225007 -2.170573 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 326.0086498 1.8400066 1.8296798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.6078984344 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.41D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000266 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673336399 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000172448 0.000000000 -0.000042790 2 17 0.000010203 -0.000000000 -0.000123171 3 17 -0.000818727 -0.000000000 -0.000114040 4 1 0.000636075 0.000000000 0.000280001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818727 RMS 0.000317956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767470 RMS 0.000413091 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.06D-05 DEPred=-6.58D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.8378D+00 1.3702D-01 Trust test= 1.61D+00 RLast= 4.57D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82388 R2 0.03499 0.01373 R3 -0.38457 0.00647 0.89452 A1 -0.00894 0.02442 0.07730 0.12323 A2 -0.00029 0.00022 0.01696 -0.01455 0.00780 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 0 1 Eigenvalues --- 0.00230 0.00293 0.00908 0.12056 0.48129 Eigenvalues --- 1.24929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-9.73144764D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65221 -0.65221 Iteration 1 RMS(Cart)= 0.02113425 RMS(Int)= 0.00030196 Iteration 2 RMS(Cart)= 0.00029189 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43269 -0.00012 0.00073 -0.00005 0.00068 2.43337 R2 4.98773 -0.00019 0.01065 -0.00581 0.00484 4.99257 R3 2.42449 0.00062 0.00203 0.00049 0.00251 2.42701 A1 1.79208 -0.00077 -0.00638 -0.00563 -0.01201 1.78006 A2 3.06746 0.00000 -0.02699 -0.00092 -0.02791 3.03954 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.029455 0.001800 NO RMS Displacement 0.021229 0.001200 NO Predicted change in Energy=-4.868033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087270 0.000000 0.289332 2 17 0 -0.171185 0.000000 1.574279 3 17 0 0.352578 0.000000 -2.315750 4 1 0 1.635761 0.000000 -2.369680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287684 0.000000 3 Cl 2.641953 3.925130 0.000000 4 H 3.168467 4.338187 1.284317 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.120969 0.719838 -0.000000 2 17 0 0.032673 2.004491 -0.000000 3 17 0 0.032673 -1.920639 0.000000 4 1 0 -1.231840 -2.145313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 321.7638980 1.8400300 1.8295674 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.5987929663 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.42D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000228 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673343999 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000199131 0.000000000 0.000163199 2 17 -0.000005960 -0.000000000 -0.000335695 3 17 -0.000029000 -0.000000000 -0.000141625 4 1 -0.000164170 -0.000000000 0.000314121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335695 RMS 0.000164706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744360 RMS 0.000351847 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -7.60D-06 DEPred=-4.87D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.8378D+00 9.2648D-02 Trust test= 1.56D+00 RLast= 3.09D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.84970 R2 0.03808 0.01042 R3 -0.30935 0.02647 1.04359 A1 -0.00129 0.01166 0.14577 0.07423 A2 -0.00763 -0.00022 -0.00014 -0.01599 0.00901 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00285 0.00743 0.05551 0.63866 Eigenvalues --- 1.28251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-1.50386501D-05. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.46662 0.00000 -0.46662 Iteration 1 RMS(Cart)= 0.02869051 RMS(Int)= 0.00045363 Iteration 2 RMS(Cart)= 0.00043885 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43337 -0.00033 0.00084 0.00010 0.00094 2.43431 R2 4.99257 -0.00020 0.00988 -0.01324 -0.00336 4.98921 R3 2.42701 -0.00018 0.00263 0.00065 0.00328 2.43029 A1 1.78006 -0.00074 -0.01017 -0.00903 -0.01921 1.76086 A2 3.03954 0.00007 -0.03234 0.00097 -0.03137 3.00817 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.045140 0.001800 NO RMS Displacement 0.028884 0.001200 NO Predicted change in Energy=-7.011810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.102092 0.000000 0.279380 2 17 0 -0.151241 0.000000 1.566622 3 17 0 0.348692 -0.000000 -2.322028 4 1 0 1.634525 0.000000 -2.345793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.288180 0.000000 3 Cl 2.640176 3.920654 0.000000 4 H 3.147598 4.300692 1.286052 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.147529 0.718174 0.000000 2 17 0 0.032136 2.001175 0.000000 3 17 0 0.032136 -1.919479 -0.000000 4 1 0 -1.240169 -2.107010 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 316.4603513 1.8453072 1.8346094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.6526119463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.42D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000308 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673352521 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000222865 0.000000000 0.000426021 2 17 -0.000031820 -0.000000000 -0.000588885 3 17 0.000998174 0.000000000 -0.000135381 4 1 -0.001189219 -0.000000000 0.000298245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189219 RMS 0.000508005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001194715 RMS 0.000616013 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -8.52D-06 DEPred=-7.01D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 1.8378D+00 1.1127D-01 Trust test= 1.22D+00 RLast= 3.71D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88776 R2 0.03516 0.00765 R3 -0.22916 0.02363 1.23681 A1 -0.00072 0.00295 0.15260 0.04917 A2 -0.00879 0.00119 -0.00594 -0.01215 0.00850 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00302 0.00577 0.03379 0.78257 Eigenvalues --- 1.36473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-1.50564172D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.29036 0.00000 -0.29036 0.00000 Iteration 1 RMS(Cart)= 0.02613319 RMS(Int)= 0.00019672 Iteration 2 RMS(Cart)= 0.00016731 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43431 -0.00059 0.00047 0.00046 0.00093 2.43524 R2 4.98921 -0.00019 0.00043 -0.02612 -0.02569 4.96352 R3 2.43029 -0.00119 0.00168 0.00066 0.00234 2.43263 A1 1.76086 -0.00067 -0.00907 -0.01158 -0.02065 1.74021 A2 3.00817 0.00013 -0.01721 0.00796 -0.00926 2.99892 A3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.047482 0.001800 NO RMS Displacement 0.026215 0.001200 NO Predicted change in Energy=-7.505346D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.103246 -0.000000 0.266386 2 17 0 -0.139132 0.000000 1.554559 3 17 0 0.342486 -0.000000 -2.322097 4 1 0 1.629776 0.000000 -2.320667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.288673 0.000000 3 Cl 2.626580 3.906459 0.000000 4 H 3.113874 4.259861 1.287292 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.155271 0.710461 -0.000000 2 17 0 0.032068 1.993231 -0.000000 3 17 0 0.032068 -1.913228 0.000000 4 1 0 -1.245579 -2.070515 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 313.3003807 1.8596442 1.8486711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.8244588027 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.41D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000235 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673363772 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000184020 0.000000000 0.000639301 2 17 -0.000030397 -0.000000000 -0.000757941 3 17 0.001742549 0.000000000 -0.000094679 4 1 -0.001896172 -0.000000000 0.000213320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896172 RMS 0.000801269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895801 RMS 0.000863911 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.13D-05 DEPred=-7.51D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 1.8378D+00 1.0298D-01 Trust test= 1.50D+00 RLast= 3.43D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.92111 R2 0.02769 0.00583 R3 -0.14176 0.00782 1.49036 A1 -0.01423 -0.00383 0.12087 0.02836 A2 -0.00670 0.00251 -0.00414 -0.00764 0.00775 A3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00320 0.00427 0.02353 0.88897 Eigenvalues --- 1.53344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-2.03879951D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.27708 -2.00000 0.72292 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03943106 RMS(Int)= 0.00029313 Iteration 2 RMS(Cart)= 0.00021534 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.42D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43524 -0.00076 0.00051 -0.00038 0.00013 2.43537 R2 4.96352 -0.00014 -0.03038 -0.02473 -0.05511 4.90841 R3 2.43263 -0.00190 0.00062 0.00021 0.00083 2.43346 A1 1.74021 -0.00052 -0.01248 -0.01847 -0.03095 1.70926 A2 2.99892 0.00013 0.01085 -0.00115 0.00971 3.00863 A3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.068115 0.001800 NO RMS Displacement 0.039494 0.001200 NO Predicted change in Energy=-9.565790D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.090984 -0.000000 0.245804 2 17 0 -0.130418 0.000000 1.533943 3 17 0 0.331980 -0.000000 -2.316944 4 1 0 1.619305 0.000000 -2.284622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.288743 0.000000 3 Cl 2.597417 3.878550 0.000000 4 H 3.054201 4.200354 1.287731 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.146851 0.694650 -0.000000 2 17 0 0.032433 1.978304 -0.000000 3 17 0 0.032433 -1.900246 0.000000 4 1 0 -1.249565 -2.021628 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 311.4571667 1.8876206 1.8762493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.1750894680 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000249 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673379065 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000049205 0.000000000 0.000538674 2 17 0.000005902 -0.000000000 -0.000552167 3 17 0.002046899 0.000000000 -0.000025510 4 1 -0.002102006 -0.000000000 0.000039003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102006 RMS 0.000875971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002099970 RMS 0.000891278 Search for a local minimum. Step number 14 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.53D-05 DEPred=-9.57D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 1.8378D+00 1.9186D-01 Trust test= 1.60D+00 RLast= 6.40D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90107 R2 0.02059 0.00576 R3 -0.19850 -0.01470 1.43528 A1 -0.03106 -0.00579 0.06238 0.01985 A2 0.00136 0.00278 0.01647 -0.00542 0.00716 A3 -0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00308 0.00433 0.02129 0.83583 Eigenvalues --- 1.50460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-6.65770040D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.37484 -0.38857 0.01373 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01549943 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43537 -0.00055 0.00004 -0.00096 -0.00092 2.43445 R2 4.90841 -0.00002 -0.02030 0.00110 -0.01920 4.88920 R3 2.43346 -0.00210 0.00028 -0.00157 -0.00129 2.43217 A1 1.70926 -0.00022 -0.01132 -0.00173 -0.01305 1.69621 A2 3.00863 0.00003 0.00377 0.00087 0.00463 3.01326 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.027122 0.001800 NO RMS Displacement 0.015508 0.001200 NO Predicted change in Energy=-3.329862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.085652 -0.000000 0.238264 2 17 0 -0.127328 0.000000 1.525846 3 17 0 0.328307 -0.000000 -2.315659 4 1 0 1.614556 0.000000 -2.270270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.288257 0.000000 3 Cl 2.587254 3.868432 0.000000 4 H 3.030421 4.176681 1.287050 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.142835 0.689297 0.000000 2 17 0 0.032566 1.972826 -0.000000 3 17 0 0.032566 -1.895606 0.000000 4 1 0 -1.250077 -2.002031 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 311.2688518 1.8979665 1.8864637 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.3116442119 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.37D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000090 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') ExpMin= 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673383812 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006148 0.000000000 0.000208203 2 17 0.000015168 -0.000000000 -0.000177721 3 17 0.001670955 0.000000000 -0.000006351 4 1 -0.001679975 -0.000000000 -0.000024130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679975 RMS 0.000688612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679462 RMS 0.000690536 Search for a local minimum. Step number 15 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -4.75D-06 DEPred=-3.33D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.8378D+00 7.1187D-02 Trust test= 1.43D+00 RLast= 2.37D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88256 R2 0.02406 0.00658 R3 -0.35118 -0.02056 0.88466 A1 -0.03435 -0.00477 0.00956 0.01676 A2 -0.00020 0.00192 0.02693 -0.00649 0.00790 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00349 0.00439 0.02016 0.53373 Eigenvalues --- 1.23669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-4.90284691D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.05265 0.07615 -0.12880 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00765949 RMS(Int)= 0.00001987 Iteration 2 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.70D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43445 -0.00018 -0.00003 -0.00125 -0.00128 2.43317 R2 4.88920 0.00003 -0.00811 0.00224 -0.00587 4.88333 R3 2.43217 -0.00168 0.00004 -0.00232 -0.00229 2.42989 A1 1.69621 -0.00009 -0.00467 -0.00286 -0.00754 1.68868 A2 3.01326 -0.00002 0.00149 0.00031 0.00180 3.01506 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.014111 0.001800 NO RMS Displacement 0.007660 0.001200 NO Predicted change in Energy=-2.414646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083249 -0.000000 0.235158 2 17 0 -0.125606 0.000000 1.522041 3 17 0 0.327004 -0.000000 -2.316216 4 1 0 1.611735 0.000000 -2.262803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287581 0.000000 3 Cl 2.584146 3.864851 0.000000 4 H 3.018737 4.164540 1.285841 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.141238 0.687781 0.000000 2 17 0 0.032597 1.970770 0.000000 3 17 0 0.032597 -1.894081 -0.000000 4 1 0 -1.249548 -1.991490 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 311.5393488 1.9017529 1.8902143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.3696602523 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.37D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673386825 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029975 -0.000000000 -0.000200930 2 17 0.000013193 0.000000000 0.000247443 3 17 0.000971703 0.000000000 -0.000008298 4 1 -0.000954920 -0.000000000 -0.000038215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971703 RMS 0.000404174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955457 RMS 0.000403896 Search for a local minimum. Step number 16 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -3.01D-06 DEPred=-2.41D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.8378D+00 3.0208D-02 Trust test= 1.25D+00 RLast= 1.01D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.94432 R2 0.02919 0.00654 R3 -0.33412 -0.00865 0.53018 A1 -0.02682 -0.00435 0.00257 0.01637 A2 -0.00678 0.00175 0.01618 -0.00700 0.00840 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00374 0.00460 0.02062 0.34502 Eigenvalues --- 1.13183 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-2.43307282D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.59164 -1.14428 0.55265 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00577559 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.51D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43317 0.00025 -0.00025 -0.00051 -0.00076 2.43242 R2 4.88333 0.00005 0.00714 0.00421 0.01135 4.89468 R3 2.42989 -0.00096 -0.00064 -0.00145 -0.00209 2.42780 A1 1.68868 -0.00000 0.00275 -0.00445 -0.00169 1.68699 A2 3.01506 -0.00005 -0.00149 -0.00706 -0.00856 3.00651 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.009311 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-1.166241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088176 -0.000000 0.236513 2 17 0 -0.122236 0.000000 1.523241 3 17 0 0.328441 -0.000000 -2.319914 4 1 0 1.611854 0.000000 -2.261659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287179 0.000000 3 Cl 2.590152 3.869489 0.000000 4 H 3.021748 4.163236 1.284735 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.148409 0.690961 -0.000000 2 17 0 0.032373 1.972899 -0.000000 3 17 0 0.032373 -1.896590 -0.000000 4 1 0 -1.249091 -1.988210 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 311.4914481 1.8973429 1.8858559 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.3228642199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.37D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000028 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673388635 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006890 -0.000000000 -0.000411999 2 17 -0.000000163 0.000000000 0.000435234 3 17 0.000309493 0.000000000 -0.000013276 4 1 -0.000302441 -0.000000000 -0.000009959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435234 RMS 0.000213454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435031 RMS 0.000216831 Search for a local minimum. Step number 17 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.81D-06 DEPred=-1.17D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 1.8378D+00 4.3451D-02 Trust test= 1.55D+00 RLast= 1.45D-02 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 1.01466 R2 0.02384 0.00575 R3 -0.11895 0.00381 0.37516 A1 -0.02429 -0.00447 -0.00323 0.01560 A2 -0.00258 0.00260 0.00093 -0.00671 0.00760 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 1 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00329 0.00395 0.02032 0.35411 Eigenvalues --- 1.03712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-6.59009809D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.64036 -0.49832 -0.14204 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00421219 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43242 0.00044 -0.00067 0.00073 0.00006 2.43248 R2 4.89468 0.00002 0.00643 -0.00068 0.00575 4.90043 R3 2.42780 -0.00030 -0.00166 0.00083 -0.00084 2.42696 A1 1.68699 -0.00001 -0.00215 0.00048 -0.00167 1.68532 A2 3.00651 -0.00003 -0.00522 -0.00126 -0.00649 3.00002 A3 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000217 0.000300 YES Maximum Displacement 0.006746 0.001800 NO RMS Displacement 0.004212 0.001200 NO Predicted change in Energy=-3.253155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.091746 -0.000000 0.236665 2 17 0 -0.119334 0.000000 1.523580 3 17 0 0.329090 -0.000000 -2.322155 4 1 0 1.611873 0.000000 -2.259909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287211 0.000000 3 Cl 2.593196 3.871791 0.000000 4 H 3.022449 4.160753 1.284293 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.153860 0.692451 0.000000 2 17 0 0.032214 1.973901 0.000000 3 17 0 0.032214 -1.897890 -0.000000 4 1 0 -1.249146 -1.984632 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 311.2396050 1.8952176 1.8837470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.2987718983 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673389035 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003932 -0.000000000 -0.000382503 2 17 -0.000004792 0.000000000 0.000393648 3 17 0.000041445 0.000000000 -0.000013955 4 1 -0.000040585 -0.000000000 0.000002811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393648 RMS 0.000159393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393619 RMS 0.000161705 Search for a local minimum. Step number 18 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -4.00D-07 DEPred=-3.25D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.87D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.84392 R2 0.00936 0.00528 R3 0.03206 0.00574 0.36499 A1 -0.03048 -0.00408 -0.01323 0.01642 A2 0.01351 0.00309 0.00222 -0.00680 0.00720 A3 0.00000 0.00000 -0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 0 1 1 1 1 1 1 Eigenvalues --- 0.00230 0.00281 0.00442 0.01970 0.36329 Eigenvalues --- 0.84758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-2.78690685D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.61963 -0.61963 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00276687 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43248 0.00039 0.00004 0.00043 0.00047 2.43295 R2 4.90043 0.00001 0.00356 -0.00030 0.00326 4.90369 R3 2.42696 -0.00004 -0.00052 0.00030 -0.00021 2.42675 A1 1.68532 -0.00001 -0.00103 0.00004 -0.00100 1.68432 A2 3.00002 -0.00001 -0.00402 -0.00031 -0.00433 2.99569 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.004521 0.001800 NO RMS Displacement 0.002768 0.001200 NO Predicted change in Energy=-1.393482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094138 -0.000000 0.236605 2 17 0 -0.117388 0.000000 1.523856 3 17 0 0.329431 -0.000000 -2.323514 4 1 0 1.611978 0.000000 -2.258766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287460 0.000000 3 Cl 2.594922 3.873229 0.000000 4 H 3.022864 4.159198 1.284180 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.157516 0.693192 0.000000 2 17 0 0.032112 1.974530 0.000000 3 17 0 0.032112 -1.898698 -0.000000 4 1 0 -1.249341 -1.982338 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 310.9869936 1.8938954 1.8824315 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.2818470690 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000021 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673389228 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009850 -0.000000000 -0.000231548 2 17 -0.000006026 0.000000000 0.000234609 3 17 -0.000029571 -0.000000000 -0.000010619 4 1 0.000025746 0.000000000 0.000007558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234609 RMS 0.000095958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234649 RMS 0.000096616 Search for a local minimum. Step number 19 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.92D-07 DEPred=-1.39D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.54D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45975 R2 0.00073 0.00536 R3 0.02301 0.00431 0.36831 A1 -0.01687 -0.00307 -0.01774 0.01745 A2 0.01667 0.00260 0.00707 -0.00810 0.00831 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 0 0 1 1 1 1 1 Eigenvalues --- 0.00230 0.00308 0.00483 0.02095 0.36343 Eigenvalues --- 0.46689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-1.34756667D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.34838 -0.34838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00144240 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43295 0.00023 0.00016 0.00037 0.00053 2.43348 R2 4.90369 0.00000 0.00114 -0.00054 0.00059 4.90429 R3 2.42675 0.00003 -0.00007 0.00009 0.00001 2.42676 A1 1.68432 -0.00002 -0.00035 -0.00070 -0.00104 1.68327 A2 2.99569 0.00000 -0.00151 -0.00021 -0.00172 2.99397 A3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.002112 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-6.737859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094979 -0.000000 0.236190 2 17 0 -0.116396 0.000000 1.523754 3 17 0 0.329396 -0.000000 -2.324114 4 1 0 1.611862 0.000000 -2.257648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287742 0.000000 3 Cl 2.595236 3.873606 0.000000 4 H 3.022008 4.157629 1.284187 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158979 0.693191 -0.000000 2 17 0 0.032075 1.974665 -0.000000 3 17 0 0.032075 -1.898941 0.000000 4 1 0 -1.249519 -1.980508 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 310.8309408 1.8935867 1.8821208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.2768825794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000014 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673389311 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008448 -0.000000000 -0.000068064 2 17 -0.000004360 0.000000000 0.000067902 3 17 -0.000026226 -0.000000000 -0.000005416 4 1 0.000022138 0.000000000 0.000005577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068064 RMS 0.000029682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067943 RMS 0.000029735 Search for a local minimum. Step number 20 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -8.37D-08 DEPred=-6.74D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.17D-03 DXMaxT set to 1.09D+00 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32488 R2 0.00222 0.00541 R3 -0.02131 0.00690 0.35132 A1 0.00247 -0.00265 -0.00853 0.01758 A2 0.00282 0.00234 0.00157 -0.00828 0.00870 A3 0.00000 0.00000 0.00000 -0.00000 0.00000 A3 A3 0.00230 ITU= 0 0 0 1 1 1 1 Eigenvalues --- 0.00230 0.00334 0.00496 0.02296 0.31316 Eigenvalues --- 0.36346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-2.73161418D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.76296 0.23704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054496 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43348 0.00007 -0.00013 0.00034 0.00022 2.43370 R2 4.90429 -0.00000 -0.00014 -0.00071 -0.00085 4.90344 R3 2.42676 0.00002 -0.00000 0.00008 0.00008 2.42684 A1 1.68327 -0.00001 0.00025 -0.00067 -0.00042 1.68286 A2 2.99397 0.00001 0.00041 0.00027 0.00068 2.99464 A3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000860 0.001800 YES RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-1.365808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2877 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.5952 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2842 -DE/DX = 0.0 ! ! A1 A(1,3,4) 96.4445 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 171.5417 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094979 -0.000000 0.236190 2 17 0 -0.116396 0.000000 1.523754 3 17 0 0.329396 -0.000000 -2.324114 4 1 0 1.611862 0.000000 -2.257648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287742 0.000000 3 Cl 2.595236 3.873606 0.000000 4 H 3.022008 4.157629 1.284187 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158979 0.693191 0.000000 2 17 0 0.032075 1.974665 0.000000 3 17 0 0.032075 -1.898941 0.000000 4 1 0 -1.249519 -1.980508 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 310.8309408 1.8935867 1.8821208 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58409-101.55395 -9.49899 -9.46897 -7.26326 Alpha occ. eigenvalues -- -7.25411 -7.25367 -7.23308 -7.22394 -7.22390 Alpha occ. eigenvalues -- -0.87272 -0.84258 -0.50005 -0.47221 -0.36026 Alpha occ. eigenvalues -- -0.35781 -0.33073 -0.33033 Alpha virt. eigenvalues -- -0.02827 0.00779 0.04681 0.04829 0.05563 Alpha virt. eigenvalues -- 0.05606 0.08155 0.08768 0.09105 0.13778 Alpha virt. eigenvalues -- 0.30760 0.34677 0.38512 0.38680 0.40446 Alpha virt. eigenvalues -- 0.41495 0.42191 0.43024 0.43407 0.43645 Alpha virt. eigenvalues -- 0.45939 0.45968 0.46129 0.46720 0.49160 Alpha virt. eigenvalues -- 0.50537 0.68384 0.72579 0.83839 0.98780 Alpha virt. eigenvalues -- 1.44402 1.44710 1.47755 1.49019 1.97051 Alpha virt. eigenvalues -- 2.03377 2.21289 2.22155 2.23835 2.24591 Alpha virt. eigenvalues -- 2.25138 2.25282 2.31143 2.33898 2.33900 Alpha virt. eigenvalues -- 2.34455 2.34525 2.37198 2.37639 2.39240 Alpha virt. eigenvalues -- 2.39807 2.42048 2.67180 2.70366 9.55593 Alpha virt. eigenvalues -- 9.66276 25.71568 25.76240 25.79922 25.81952 Alpha virt. eigenvalues -- 25.94950 26.06312 215.51226 215.63098 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.486748 0.281454 0.003327 -0.000738 2 Cl 0.281454 16.942474 0.010256 -0.000159 3 Cl 0.003327 0.010256 16.879913 0.304006 4 H -0.000738 -0.000159 0.304006 0.494573 Mulliken charges: 1 1 H 0.229209 2 Cl -0.234025 3 Cl -0.197501 4 H 0.202317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.004816 3 Cl 0.004816 Electronic spatial extent (au): = 537.8663 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1556 Y= -1.7755 Z= -0.0000 Tot= 2.1184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4687 YY= -28.7835 ZZ= -28.4202 XY= 2.5948 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7554 YY= -1.5593 ZZ= -1.1961 XY= 2.5948 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2227 YYY= -0.1129 ZZZ= -0.0000 XYY= -6.6496 XXY= -8.1350 XXZ= -0.0000 XZZ= -0.1974 YZZ= -0.5780 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3267 YYYY= -616.7834 ZZZZ= -34.6809 XXXY= 0.5055 XXXZ= 0.0000 YYYX= 4.9302 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.7576 XXZZ= -11.7932 YYZZ= -115.3248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6047 N-N= 5.927688257942D+01 E-N=-2.309395858019D+03 KE= 9.194727270958D+02 Symmetry A' KE= 8.279839634920D+02 Symmetry A" KE= 9.148876360371D+01 B after Tr= 0.141788 0.000000 -0.044154 Rot= 0.999873 -0.000000 0.015948 0.000000 Ang= 1.83 deg. Final structure in terms of initial Z-matrix: H Cl,1,B1 Cl,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 Variables: B1=1.28774239 B2=2.5952361 B3=1.28418724 A1=171.54165038 A2=96.44450573 D1=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\Cl2H2\ESSELMAN\13-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2Cl2 HCl dimer Cs\\0,1\H,-0.0 949789487,0.,0.2361895537\Cl,-0.1163962864,0.,1.5237538266\Cl,0.329396 3108,0.,-2.3241143465\H,1.6118623333,0.,-2.257647985\\Version=ES64L-G1 6RevC.01\State=1-A'\HF=-921.6733893\RMSD=5.356e-09\RMSF=2.968e-05\Dipo le=0.5320091,0.,-0.6415665\Quadrupole=2.4471635,-0.8892401,-1.5579235, 0.,-1.511305,0.\PG=CS [SG(Cl2H2)]\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 6 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 20:25:39 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" ------------------ H2Cl2 HCl dimer Cs ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,-0.0949789487,0.,0.2361895537 Cl,0,-0.1163962864,0.,1.5237538266 Cl,0,0.3293963108,0.,-2.3241143465 H,0,1.6118623333,0.,-2.257647985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2877 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.5952 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.2842 calculate D2E/DX2 analytically ! ! A1 A(1,3,4) 96.4445 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,4,-1) 171.5417 calculate D2E/DX2 analytically ! ! A3 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.094979 -0.000000 0.236190 2 17 0 -0.116396 0.000000 1.523754 3 17 0 0.329396 -0.000000 -2.324114 4 1 0 1.611862 0.000000 -2.257648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 Cl 1.287742 0.000000 3 Cl 2.595236 3.873606 0.000000 4 H 3.022008 4.157629 1.284187 0.000000 Stoichiometry Cl2H2 Framework group CS[SG(Cl2H2)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.158979 0.693191 0.000000 2 17 0 0.032075 1.974665 -0.000000 3 17 0 0.032075 -1.898941 0.000000 4 1 0 -1.249519 -1.980508 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 310.8309408 1.8935867 1.8821208 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 82 basis functions, 134 primitive gaussians, 86 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.2768825794 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 82 RedAO= T EigKep= 1.38D-02 NBF= 60 22 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 60 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385764/Gau-284007.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=20361908. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.673389311 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 82 NBasis= 82 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 82 NOA= 18 NOB= 18 NVA= 64 NVB= 64 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=20309663. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 7.68D-15 6.67D-09 XBig12= 2.19D+01 2.31D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.68D-15 6.67D-09 XBig12= 2.89D+00 6.80D-01. 12 vectors produced by pass 2 Test12= 7.68D-15 6.67D-09 XBig12= 2.84D-02 4.66D-02. 12 vectors produced by pass 3 Test12= 7.68D-15 6.67D-09 XBig12= 9.51D-05 2.74D-03. 12 vectors produced by pass 4 Test12= 7.68D-15 6.67D-09 XBig12= 5.94D-07 1.93D-04. 7 vectors produced by pass 5 Test12= 7.68D-15 6.67D-09 XBig12= 1.75D-09 1.18D-05. 3 vectors produced by pass 6 Test12= 7.68D-15 6.67D-09 XBig12= 1.58D-12 3.58D-07. 1 vectors produced by pass 7 Test12= 7.68D-15 6.67D-09 XBig12= 9.30D-16 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 28.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58409-101.55395 -9.49899 -9.46897 -7.26326 Alpha occ. eigenvalues -- -7.25411 -7.25367 -7.23308 -7.22394 -7.22390 Alpha occ. eigenvalues -- -0.87272 -0.84258 -0.50005 -0.47221 -0.36026 Alpha occ. eigenvalues -- -0.35781 -0.33073 -0.33033 Alpha virt. eigenvalues -- -0.02827 0.00779 0.04681 0.04829 0.05563 Alpha virt. eigenvalues -- 0.05606 0.08155 0.08768 0.09105 0.13778 Alpha virt. eigenvalues -- 0.30760 0.34677 0.38512 0.38680 0.40446 Alpha virt. eigenvalues -- 0.41495 0.42191 0.43024 0.43407 0.43645 Alpha virt. eigenvalues -- 0.45939 0.45968 0.46129 0.46720 0.49160 Alpha virt. eigenvalues -- 0.50537 0.68384 0.72579 0.83839 0.98780 Alpha virt. eigenvalues -- 1.44402 1.44710 1.47755 1.49019 1.97051 Alpha virt. eigenvalues -- 2.03377 2.21289 2.22155 2.23835 2.24591 Alpha virt. eigenvalues -- 2.25138 2.25282 2.31143 2.33898 2.33900 Alpha virt. eigenvalues -- 2.34455 2.34525 2.37198 2.37639 2.39240 Alpha virt. eigenvalues -- 2.39807 2.42048 2.67180 2.70366 9.55593 Alpha virt. eigenvalues -- 9.66276 25.71568 25.76240 25.79922 25.81952 Alpha virt. eigenvalues -- 25.94950 26.06312 215.51226 215.63098 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.486748 0.281454 0.003327 -0.000738 2 Cl 0.281454 16.942474 0.010256 -0.000159 3 Cl 0.003327 0.010256 16.879913 0.304006 4 H -0.000738 -0.000159 0.304006 0.494574 Mulliken charges: 1 1 H 0.229209 2 Cl -0.234025 3 Cl -0.197501 4 H 0.202317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.004816 3 Cl 0.004816 APT charges: 1 1 H 0.284440 2 Cl -0.266872 3 Cl -0.227081 4 H 0.209514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Cl 0.017568 3 Cl -0.017568 Electronic spatial extent (au): = 537.8663 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1556 Y= -1.7755 Z= -0.0000 Tot= 2.1184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4687 YY= -28.7835 ZZ= -28.4202 XY= 2.5948 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7554 YY= -1.5593 ZZ= -1.1961 XY= 2.5948 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2227 YYY= -0.1129 ZZZ= 0.0000 XYY= -6.6496 XXY= -8.1350 XXZ= 0.0000 XZZ= -0.1974 YZZ= -0.5780 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3267 YYYY= -616.7834 ZZZZ= -34.6809 XXXY= 0.5055 XXXZ= -0.0000 YYYX= 4.9302 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -100.7576 XXZZ= -11.7932 YYZZ= -115.3248 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -1.6047 N-N= 5.927688257942D+01 E-N=-2.309395856505D+03 KE= 9.194727264231D+02 Symmetry A' KE= 8.279839629786D+02 Symmetry A" KE= 9.148876344459D+01 Exact polarizability: 26.463 0.439 34.504 0.000 -0.000 24.493 Approx polarizability: 39.707 0.127 45.050 0.000 -0.000 33.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8410 -1.6781 -0.0043 0.0024 0.0035 18.1040 Low frequencies --- 64.4729 114.5212 223.9214 Diagonal vibrational polarizability: 27.7033923 83.0644972 19.7034234 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A" Frequencies -- 64.4728 114.5203 223.9212 Red. masses -- 11.9718 1.0654 1.0255 Frc consts -- 0.0293 0.0082 0.0303 IR Inten -- 0.1187 50.2779 36.7112 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.40 0.00 0.60 0.07 -0.00 -0.00 0.00 0.99 2 17 0.01 0.41 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.02 3 17 -0.01 -0.40 -0.00 0.00 -0.03 0.00 0.00 -0.00 -0.01 4 1 0.01 -0.71 0.00 -0.05 0.79 -0.00 -0.00 0.00 0.10 4 5 6 A' A' A' Frequencies -- 326.6650 2865.1066 2924.6771 Red. masses -- 1.0318 1.0363 1.0360 Frc consts -- 0.0649 5.0120 5.2210 IR Inten -- 23.1685 252.9547 50.6096 Atom AN X Y Z X Y Z X Y Z 1 1 0.80 0.08 0.00 -0.10 0.99 -0.00 0.01 -0.07 0.00 2 17 -0.01 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 3 17 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 4 1 0.03 -0.59 0.00 0.07 0.01 -0.00 0.99 0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 71.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.806183 953.080828 958.887011 X 0.010061 0.999949 0.000000 Y 0.999949 -0.010061 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.91753 0.09088 0.09033 Rotational constants (GHZ): 310.83094 1.89359 1.88212 Zero-point vibrational energy 38994.5 (Joules/Mol) 9.31990 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.76 164.77 322.17 470.00 4122.25 (Kelvin) 4207.96 Zero-point correction= 0.014852 (Hartree/Particle) Thermal correction to Energy= 0.020109 Thermal correction to Enthalpy= 0.021053 Thermal correction to Gibbs Free Energy= -0.013458 Sum of electronic and zero-point Energies= -921.658537 Sum of electronic and thermal Energies= -921.653280 Sum of electronic and thermal Enthalpies= -921.652336 Sum of electronic and thermal Free Energies= -921.686847 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 12.619 13.298 72.635 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.737 Rotational 0.889 2.981 23.188 Vibrational 10.841 7.336 10.710 Vibration 1 0.597 1.971 4.315 Vibration 2 0.607 1.937 3.191 Vibration 3 0.649 1.805 1.927 Vibration 4 0.710 1.622 1.277 Q Log10(Q) Ln(Q) Total Bot 0.154988D+07 6.190299 14.253691 Total V=0 0.105156D+14 13.021832 29.983876 Vib (Bot) 0.247759D-05 -5.605971 -12.908224 Vib (Bot) 1 0.320121D+01 0.505314 1.163529 Vib (Bot) 2 0.178668D+01 0.252046 0.580358 Vib (Bot) 3 0.881899D+00 -0.054581 -0.125678 Vib (Bot) 4 0.573149D+00 -0.241732 -0.556609 Vib (V=0) 0.168098D+02 1.225562 2.821961 Vib (V=0) 1 0.374002D+01 0.572874 1.319092 Vib (V=0) 2 0.235532D+01 0.372050 0.856677 Vib (V=0) 3 0.151378D+01 0.180062 0.414608 Vib (V=0) 4 0.126059D+01 0.100574 0.231581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.239900D+08 7.380030 16.993148 Rotational 0.260759D+05 4.416240 10.168767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008447 -0.000000000 -0.000068097 2 17 -0.000004358 0.000000000 0.000067935 3 17 -0.000026215 -0.000000000 -0.000005416 4 1 0.000022126 0.000000000 0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068097 RMS 0.000029693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067976 RMS 0.000029746 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.30995 R2 0.00435 0.00291 R3 -0.00046 0.00051 0.31704 A1 0.00057 -0.00043 0.00079 0.00999 A2 0.00031 0.00075 -0.00008 -0.00338 0.00443 A3 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 A3 A3 0.00151 ITU= 0 Eigenvalues --- 0.00151 0.00232 0.00330 0.01164 0.30999 Eigenvalues --- 0.31707 Angle between quadratic step and forces= 75.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094915 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43348 0.00007 0.00000 0.00024 0.00024 2.43372 R2 4.90429 -0.00000 0.00000 -0.00115 -0.00115 4.90314 R3 2.42676 0.00002 0.00000 0.00007 0.00007 2.42684 A1 1.68327 -0.00001 0.00000 -0.00064 -0.00064 1.68263 A2 2.99397 0.00001 0.00000 0.00152 0.00152 2.99548 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-1.894242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2877 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.5952 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2842 -DE/DX = 0.0 ! ! A1 A(1,3,4) 96.4445 -DE/DX = 0.0 ! ! A2 L(2,1,3,4,-1) 171.5417 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.833451D+00 0.211842D+01 0.706629D+01 x 0.532008D+00 0.135223D+01 0.451056D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.641566D+00 -0.163070D+01 -0.543943D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.284866D+02 0.422128D+01 0.469681D+01 aniso 0.921664D+01 0.136577D+01 0.151962D+01 xx 0.266696D+02 0.395203D+01 0.439723D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244935D+02 0.362956D+01 0.403843D+01 zx -0.134682D+01 -0.199579D+00 -0.222061D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.342967D+02 0.508224D+01 0.565476D+01 ---------------------------------------------------------------------- Dipole orientation: 1 0.14674191 -0.00000000 -0.45814304 17 1.66871151 -0.00000000 -2.35694150 17 -2.32430454 0.00000000 3.77812245 1 -0.37858190 0.00000000 5.22841142 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.833451D+00 0.211842D+01 0.706629D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.833451D+00 0.211842D+01 0.706629D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.284866D+02 0.422128D+01 0.469681D+01 aniso 0.921664D+01 0.136577D+01 0.151962D+01 xx 0.284537D+02 0.421641D+01 0.469139D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244935D+02 0.362956D+01 0.403843D+01 zx -0.349832D+01 -0.518398D+00 -0.576795D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.325126D+02 0.481787D+01 0.536060D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\Cl2H2\ESSELMAN\13-Jun-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2Cl2 HCl dimer Cs\\0,1\H,-0.0949789487,0.,0.2361895537\Cl ,-0.1163962864,0.,1.5237538266\Cl,0.3293963108,0.,-2.3241143465\H,1.61 18623333,0.,-2.257647985\\Version=ES64L-G16RevC.01\State=1-A'\HF=-921. 6733893\RMSD=2.480e-09\RMSF=2.969e-05\ZeroPoint=0.0148522\Thermal=0.02 01089\ETot=-921.6532804\HTot=-921.6523362\GTot=-921.6868474\Dipole=0.5 320085,0.,-0.6415665\DipoleDeriv=0.1800468,0.,-0.0510948,0.,0.1711849, 0.,-0.0526394,0.,0.5020879,-0.2131589,0.,0.0144623,0.,-0.2056725,0.,0. 026054,0.,-0.3817848,-0.1975387,0.,0.0567004,0.,-0.1701595,0.,0.038374 ,0.,-0.3135457,0.2306508,0.,-0.0200679,0.,0.2046471,0.,-0.0117886,0.,0 .1932426\Polar=26.6696453,0.,24.4934815,-1.3468231,0.,34.2966608\Quadr upole=2.447163,-0.8892402,-1.5579228,0.,-1.5113046,0.\PG=CS [SG(Cl2H2) ]\NImag=0\\0.00282884,0.,0.00186085,-0.00411426,0.,0.30424434,-0.00139 318,0.,0.00479100,0.00081741,0.,-0.00123952,0.,0.,0.00082386,0.0044996 0,0.,-0.30558686,-0.00527384,0.,0.30986190,-0.00105192,0.,-0.00157163, 0.00051124,0.,0.00121760,0.31645168,0.,-0.00080224,0.,0.,0.00053725,0. ,0.,0.00035426,-0.00202039,0.,0.00069146,0.00104415,0.,-0.00401114,0.0 1740172,0.,0.00619729,-0.00038374,0.,0.00089489,0.00006452,0.,-0.00044 337,-0.31591101,0.,-0.01642548,0.31623023,0.,0.00018092,0.,0.,-0.00012 159,0.,0.,-0.00008927,0.,0.,0.00002994,0.00163504,0.,0.00065106,-0.000 56131,0.,-0.00026390,-0.01704769,0.,-0.00287761,0.01597396,0.,0.002490 46\\-0.00000845,0.,0.00006810,0.00000436,0.,-0.00006794,0.00002621,0., 0.00000542,-0.00002213,0.,-0.00000558\\\@ The archive entry for this job was punched. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 20:25:44 2026.