Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485843/Gau-16078.inp" -scrdir="/scratch/webmo-13362/485843/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16079. 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 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---- OCl2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O Cl 1 B1 Cl 1 B2 2 A1 Variables: B1 1.72 B2 1.72 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.72 estimate D2E/DX2 ! ! R2 R(1,3) 1.72 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 8 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.720000 3 17 0 1.621632 0.000000 -0.573333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.720000 0.000000 3 Cl 1.720000 2.808748 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.803892 2 17 0 -0.000000 1.404374 -0.189151 3 17 0 -0.000000 -1.404374 -0.189151 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3682679 3.6638711 3.3519193 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 138.1323684458 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.85D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1906227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -995.477673298 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61123-101.61123 -19.28922 -9.52387 -9.52386 Alpha occ. eigenvalues -- -7.29229 -7.29227 -7.27635 -7.27635 -7.27563 Alpha occ. eigenvalues -- -7.27562 -1.10428 -0.86681 -0.77196 -0.52688 Alpha occ. eigenvalues -- -0.48247 -0.45825 -0.35123 -0.35025 -0.33488 Alpha occ. eigenvalues -- -0.29079 Alpha virt. eigenvalues -- -0.13439 -0.06548 0.29192 0.36079 0.38786 Alpha virt. eigenvalues -- 0.38855 0.39743 0.42511 0.45966 0.48644 Alpha virt. eigenvalues -- 0.68124 0.69112 0.76230 0.78907 0.82443 Alpha virt. eigenvalues -- 0.82631 0.83255 0.84430 0.85198 1.00806 Alpha virt. eigenvalues -- 1.01298 1.06360 1.22891 1.36802 1.78820 Alpha virt. eigenvalues -- 1.81581 1.82682 2.16166 2.31848 3.50279 Alpha virt. eigenvalues -- 4.21476 4.24494 Condensed to atoms (all electrons): 1 2 3 1 O 8.309704 0.062743 0.062743 2 Cl 0.062743 16.769378 -0.049717 3 Cl 0.062743 -0.049717 16.769378 Mulliken charges: 1 1 O -0.435191 2 Cl 0.217595 3 Cl 0.217595 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.435191 2 Cl 0.217595 3 Cl 0.217595 Electronic spatial extent (au): = 327.0370 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7674 Tot= 0.7674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6001 YY= -26.7307 ZZ= -29.7813 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5627 YY= 2.3067 ZZ= -0.7440 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9110 XYY= 0.0000 XXY= -0.0000 XXZ= 0.5915 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.6368 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1526 YYYY= -290.5267 ZZZZ= -54.1002 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.2357 XXZZ= -14.5249 YYZZ= -57.5312 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.381323684458D+02 E-N=-2.640468359892D+03 KE= 9.920730118335D+02 Symmetry A1 KE= 4.793785945364D+02 Symmetry A2 KE= 4.605785604780D+01 Symmetry B1 KE= 5.087068429020D+01 Symmetry B2 KE= 4.157658769591D+02 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 8 -0.000476082 0.000000000 -0.000336641 2 17 -0.005572146 -0.000000000 0.008385166 3 17 0.006048228 -0.000000000 -0.008048525 ------------------------------------------------------------------- Cartesian Forces: Max 0.008385166 RMS 0.004749966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018111307 RMS 0.012498553 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 A1 R1 0.33587 R2 0.00000 0.33587 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 0.33587 0.33587 RFO step: Lambda=-1.71966298D-03 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08036149 RMS(Int)= 0.00164195 Iteration 2 RMS(Cart)= 0.00134608 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.71D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25033 0.00839 0.00000 0.02484 0.02484 3.27517 R2 3.25033 0.00839 0.00000 0.02484 0.02484 3.27517 A1 1.91063 0.01811 0.00000 0.07195 0.07195 1.98258 Item Value Threshold Converged? Maximum Force 0.018111 0.000450 NO RMS Force 0.012499 0.000300 NO Maximum Displacement 0.086663 0.001800 NO RMS Displacement 0.080800 0.001200 NO Predicted change in Energy=-8.653434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023927 -0.000000 0.016919 2 17 0 -0.038410 -0.000000 1.748941 3 17 0 1.636114 0.000000 -0.619194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.733144 0.000000 3 Cl 1.733144 2.900361 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.768308 2 17 0 0.000000 1.450181 -0.180778 3 17 0 -0.000000 -1.450181 -0.180778 --------------------------------------------------------------------- Rotational constants (GHZ): 43.0993603 3.4360673 3.1823561 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 135.7778718250 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485843/Gau-16079.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=1906227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -995.478307307 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0035 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 8 -0.002108666 0.000000000 -0.001491052 2 17 0.001607425 -0.000000000 -0.000036664 3 17 0.000501241 -0.000000000 0.001527716 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108666 RMS 0.001146978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005256860 RMS 0.003036029 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= -6.34D-04 DEPred=-8.65D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 5.0454D-01 2.4020D-01 Trust test= 7.33D-01 RLast= 8.01D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.32933 R2 -0.00653 0.32933 A1 0.00642 0.00642 0.32035 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.31242 0.33073 0.33587 RFO step: Lambda=-1.66426562D-05 EMin= 3.12417044D-01 Quartic linear search produced a step of -0.19751. Iteration 1 RMS(Cart)= 0.01723076 RMS(Int)= 0.00010273 Iteration 2 RMS(Cart)= 0.00009097 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27517 -0.00009 -0.00491 0.00457 -0.00033 3.27483 R2 3.27517 -0.00009 -0.00491 0.00457 -0.00033 3.27483 A1 1.98258 -0.00526 -0.01421 -0.00332 -0.01753 1.96505 Item Value Threshold Converged? Maximum Force 0.005257 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.017721 0.001800 NO RMS Displacement 0.017273 0.001200 NO Predicted change in Energy=-4.288309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017081 -0.000000 0.012078 2 17 0 -0.030068 -0.000000 1.744405 3 17 0 1.634618 0.000000 -0.609816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.732968 0.000000 3 Cl 1.732968 2.883320 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.778489 2 17 0 -0.000000 1.441660 -0.183174 3 17 0 -0.000000 -1.441660 -0.183174 --------------------------------------------------------------------- Rotational constants (GHZ): 41.9794540 3.4768036 3.2108740 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.0979490612 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485843/Gau-16079.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1906227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -995.478356340 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0035 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 8 -0.000578174 0.000000000 -0.000408830 2 17 0.000085741 -0.000000000 0.000491989 3 17 0.000492432 -0.000000000 -0.000083159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578174 RMS 0.000333373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489474 RMS 0.000441393 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.90D-05 DEPred=-4.29D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 5.0454D-01 5.2608D-02 Trust test= 1.14D+00 RLast= 1.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.32802 R2 -0.00784 0.32802 A1 0.02724 0.02724 0.28034 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25690 0.33587 0.34362 RFO step: Lambda=-1.76494778D-06 EMin= 2.56895813D-01 Quartic linear search produced a step of 0.06066. Iteration 1 RMS(Cart)= 0.00136995 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27483 0.00049 -0.00002 0.00167 0.00165 3.27649 R2 3.27483 0.00049 -0.00002 0.00167 0.00165 3.27649 A1 1.96505 -0.00032 -0.00106 -0.00040 -0.00146 1.96359 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.049807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016244 -0.000000 0.011486 2 17 0 -0.029664 -0.000000 1.744721 3 17 0 1.635051 0.000000 -0.609541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.733843 0.000000 3 Cl 1.733843 2.883370 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.779733 2 17 0 0.000000 1.441685 -0.183467 3 17 0 -0.000000 -1.441685 -0.183467 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8455144 3.4766818 3.2099843 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.0551120130 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485843/Gau-16079.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1906227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -995.478357648 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 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 8 -0.000143782 0.000000000 -0.000101669 2 17 -0.000001206 -0.000000000 0.000154209 3 17 0.000144988 -0.000000000 -0.000052540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154209 RMS 0.000093437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154187 RMS 0.000126011 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-06 DEPred=-1.05D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-03 DXNew= 5.0454D-01 8.2685D-03 Trust test= 1.25D+00 RLast= 2.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.28447 R2 -0.05140 0.28447 A1 0.03428 0.03428 0.29354 ITU= 1 1 1 0 Eigenvalues --- 0.20617 0.32044 0.33587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.14588667D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33745 -0.33745 Iteration 1 RMS(Cart)= 0.00044542 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.94D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27649 0.00015 0.00056 0.00013 0.00069 3.27718 R2 3.27649 0.00015 0.00056 0.00013 0.00069 3.27718 A1 1.96359 -0.00001 -0.00049 0.00030 -0.00019 1.96340 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.072943D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7338 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7338 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 112.5057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016244 0.000000 0.011486 2 17 0 -0.029664 -0.000000 1.744721 3 17 0 1.635051 0.000000 -0.609541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.733843 0.000000 3 Cl 1.733843 2.883370 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000000 0.000000 0.779733 2 17 0 -0.000000 1.441685 -0.183467 3 17 0 -0.000000 -1.441685 -0.183467 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8455144 3.4766818 3.2099843 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61192-101.61191 -19.28946 -9.52426 -9.52426 Alpha occ. eigenvalues -- -7.29264 -7.29262 -7.27686 -7.27685 -7.27606 Alpha occ. eigenvalues -- -7.27604 -1.09584 -0.86675 -0.77270 -0.52538 Alpha occ. eigenvalues -- -0.47677 -0.45389 -0.35221 -0.34728 -0.33900 Alpha occ. eigenvalues -- -0.29145 Alpha virt. eigenvalues -- -0.14107 -0.06827 0.28875 0.35990 0.38690 Alpha virt. eigenvalues -- 0.39079 0.39825 0.41922 0.45960 0.49010 Alpha virt. eigenvalues -- 0.68397 0.69181 0.76244 0.78492 0.82575 Alpha virt. eigenvalues -- 0.82695 0.83136 0.83813 0.84624 0.99825 Alpha virt. eigenvalues -- 1.00562 1.06608 1.24393 1.36382 1.78183 Alpha virt. eigenvalues -- 1.81321 1.81441 2.15551 2.29329 3.50045 Alpha virt. eigenvalues -- 4.20637 4.24454 Condensed to atoms (all electrons): 1 2 3 1 O 8.304016 0.063543 0.063543 2 Cl 0.063543 16.761249 -0.040342 3 Cl 0.063543 -0.040342 16.761249 Mulliken charges: 1 1 O -0.431101 2 Cl 0.215550 3 Cl 0.215550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.431101 2 Cl 0.215550 3 Cl 0.215550 Electronic spatial extent (au): = 338.4638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7548 Tot= 0.7548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6231 YY= -26.4531 ZZ= -29.8795 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6379 YY= 2.5321 ZZ= -0.8943 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0081 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5544 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.5764 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1739 YYYY= -301.9460 ZZZZ= -52.8672 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.8643 XXZZ= -14.3040 YYZZ= -60.3296 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.360551120130D+02 E-N=-2.636291837846D+03 KE= 9.920194178868D+02 Symmetry A1 KE= 4.794156285125D+02 Symmetry A2 KE= 4.603993997211D+01 Symmetry B1 KE= 5.088491026859D+01 Symmetry B2 KE= 4.156789391336D+02 B after Tr= 0.006578 -0.000000 0.004651 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O Cl,1,B1 Cl,1,B2,2,A1 Variables: B1=1.73384273 B2=1.73384273 A1=112.50566827 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\Cl2O1\CESCHWARZ\16-Jun-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\OCl2\\0,1\O,0.016244 1259,0.,0.0114863316\Cl,-0.0296636194,0.,1.7447211954\Cl,1.635051045,0 .,-0.6095408604\\Version=ES64L-G16RevC.01\State=1-A1\HF=-995.4783576\R MSD=8.707e-09\RMSF=9.344e-05\Dipole=0.2424524,0.,0.1714398\Quadrupole= 0.1842822,-1.217719,1.0334368,0.,-1.2008859,0.\PG=C02V [C2(O1),SGV(Cl2 )]\\@ The archive entry for this job was punched. ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 0 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:10:46 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/485843/Gau-16079.chk" ---- OCl2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0162441259,0.,0.0114863316 Cl,0,-0.0296636194,0.,1.7447211954 Cl,0,1.635051045,0.,-0.6095408604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7338 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7338 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5057 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 8 0 0.016244 0.000000 0.011486 2 17 0 -0.029664 -0.000000 1.744721 3 17 0 1.635051 0.000000 -0.609541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 Cl 1.733843 0.000000 3 Cl 1.733843 2.883370 0.000000 Stoichiometry Cl2O Framework group C2V[C2(O),SGV(Cl2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.000000 0.779733 2 17 0 -0.000000 1.441685 -0.183467 3 17 0 -0.000000 -1.441685 -0.183467 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8455144 3.4766818 3.2099843 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 53 basis functions, 132 primitive gaussians, 53 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.0551120130 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 53 RedAO= T EigKep= 1.88D-02 NBF= 22 6 8 17 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 22 6 8 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/485843/Gau-16079.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1906227. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -995.478357648 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 53 NBasis= 53 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 53 NOA= 21 NOB= 21 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1905694. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.47D-15 1.11D-08 XBig12= 5.06D+01 4.12D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.47D-15 1.11D-08 XBig12= 8.00D+00 1.21D+00. 9 vectors produced by pass 2 Test12= 7.47D-15 1.11D-08 XBig12= 4.82D-01 3.02D-01. 9 vectors produced by pass 3 Test12= 7.47D-15 1.11D-08 XBig12= 1.42D-02 3.84D-02. 9 vectors produced by pass 4 Test12= 7.47D-15 1.11D-08 XBig12= 8.68D-05 2.89D-03. 9 vectors produced by pass 5 Test12= 7.47D-15 1.11D-08 XBig12= 1.69D-07 1.44D-04. 5 vectors produced by pass 6 Test12= 7.47D-15 1.11D-08 XBig12= 2.36D-10 4.77D-06. 2 vectors produced by pass 7 Test12= 7.47D-15 1.11D-08 XBig12= 3.23D-13 1.70D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 25.51 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.61192-101.61191 -19.28946 -9.52426 -9.52426 Alpha occ. eigenvalues -- -7.29264 -7.29262 -7.27686 -7.27685 -7.27606 Alpha occ. eigenvalues -- -7.27604 -1.09584 -0.86675 -0.77270 -0.52538 Alpha occ. eigenvalues -- -0.47677 -0.45389 -0.35221 -0.34728 -0.33900 Alpha occ. eigenvalues -- -0.29145 Alpha virt. eigenvalues -- -0.14107 -0.06827 0.28875 0.35990 0.38690 Alpha virt. eigenvalues -- 0.39079 0.39825 0.41922 0.45960 0.49010 Alpha virt. eigenvalues -- 0.68397 0.69181 0.76244 0.78492 0.82575 Alpha virt. eigenvalues -- 0.82695 0.83136 0.83813 0.84624 0.99825 Alpha virt. eigenvalues -- 1.00562 1.06608 1.24393 1.36382 1.78183 Alpha virt. eigenvalues -- 1.81321 1.81441 2.15551 2.29329 3.50045 Alpha virt. eigenvalues -- 4.20637 4.24454 Condensed to atoms (all electrons): 1 2 3 1 O 8.304016 0.063543 0.063543 2 Cl 0.063543 16.761249 -0.040342 3 Cl 0.063543 -0.040342 16.761249 Mulliken charges: 1 1 O -0.431101 2 Cl 0.215550 3 Cl 0.215550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.431101 2 Cl 0.215550 3 Cl 0.215550 APT charges: 1 1 O 0.116972 2 Cl -0.058486 3 Cl -0.058486 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.116972 2 Cl -0.058486 3 Cl -0.058486 Electronic spatial extent (au): = 338.4638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.7548 Tot= 0.7548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6231 YY= -26.4531 ZZ= -29.8795 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6379 YY= 2.5321 ZZ= -0.8943 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.0081 XYY= 0.0000 XXY= -0.0000 XXZ= 0.5544 XZZ= 0.0000 YZZ= -0.0000 YYZ= -4.5764 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1739 YYYY= -301.9460 ZZZZ= -52.8672 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.8643 XXZZ= -14.3040 YYZZ= -60.3296 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.360551120130D+02 E-N=-2.636291837527D+03 KE= 9.920194177234D+02 Symmetry A1 KE= 4.794156284239D+02 Symmetry A2 KE= 4.603994000481D+01 Symmetry B1 KE= 5.088491015217D+01 Symmetry B2 KE= 4.156789391425D+02 Exact polarizability: 13.338 0.000 44.778 0.000 -0.000 18.412 Approx polarizability: 17.522 0.000 69.376 0.000 -0.000 32.445 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 --- -25.3408 -12.0337 -11.1945 0.0069 0.0076 0.0081 Low frequencies --- 291.6583 642.4690 653.0572 Diagonal vibrational polarizability: 0.0000000 1.7922751 0.0386554 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 A1 B2 A1 Frequencies -- 291.6583 642.4689 653.0572 Red. masses -- 29.8827 18.4885 19.4786 Frc consts -- 1.4977 4.4963 4.8945 IR Inten -- 0.0918 27.4901 0.1521 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.52 0.00 0.93 -0.00 0.00 0.00 0.90 2 17 0.00 0.59 0.12 0.00 -0.21 0.14 -0.00 0.22 -0.21 3 17 -0.00 -0.59 0.12 -0.00 -0.21 -0.14 -0.00 -0.22 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 85.93262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.128666 519.098755 562.227421 X 0.000000 0.000000 1.000000 Y 1.000000 -0.000000 -0.000000 Z 0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 2.00827 0.16685 0.15405 Rotational constants (GHZ): 41.84551 3.47668 3.20998 Zero-point vibrational energy 9493.5 (Joules/Mol) 2.26899 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 419.63 924.37 939.60 (Kelvin) Zero-point correction= 0.003616 (Hartree/Particle) Thermal correction to Energy= 0.007150 Thermal correction to Enthalpy= 0.008094 Thermal correction to Gibbs Free Energy= -0.022385 Sum of electronic and zero-point Energies= -995.474742 Sum of electronic and thermal Energies= -995.471207 Sum of electronic and thermal Enthalpies= -995.470263 Sum of electronic and thermal Free Energies= -995.500742 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.487 9.516 64.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.266 Rotational 0.889 2.981 22.669 Vibrational 2.709 3.554 2.213 Vibration 1 0.687 1.689 1.464 Q Log10(Q) Ln(Q) Total Bot 0.197793D+11 10.296210 23.707899 Total V=0 0.910739D+12 11.959394 27.537523 Vib (Bot) 0.314586D-01 -1.502261 -3.459083 Vib (Bot) 1 0.655081D+00 -0.183705 -0.422997 Vib (V=0) 0.144852D+01 0.160924 0.370540 Vib (V=0) 1 0.132409D+01 0.121919 0.280728 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313106D+08 7.495691 17.259466 Rotational 0.200807D+05 4.302780 9.907516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000143801 0.000000000 -0.000101683 2 17 -0.000001198 0.000000000 0.000154218 3 17 0.000144999 -0.000000000 -0.000052535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154218 RMS 0.000093445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154196 RMS 0.000126018 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 A1 R1 0.18259 R2 0.04678 0.18259 A1 0.03061 0.03061 0.28516 ITU= 0 Eigenvalues --- 0.13581 0.20577 0.30876 Angle between quadratic step and forces= 8.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045117 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.80D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27649 0.00015 0.00000 0.00070 0.00070 3.27718 R2 3.27649 0.00015 0.00000 0.00070 0.00070 3.27718 A1 1.96359 -0.00001 0.00000 -0.00018 -0.00018 1.96341 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-1.082829D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7338 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.7338 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 112.5057 -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 0.296942D+00 0.754751D+00 0.251758D+01 x 0.242452D+00 0.616252D+00 0.205560D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171440D+00 0.435756D+00 0.145353D+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 0.255095D+02 0.378012D+01 0.420595D+01 aniso 0.292356D+02 0.433226D+01 0.482029D+01 xx 0.272008D+02 0.403075D+01 0.448481D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.133380D+02 0.197648D+01 0.219913D+01 zx -0.124292D+02 -0.184182D+01 -0.204931D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.359896D+02 0.533312D+01 0.593389D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 0.00000000 0.03759593 17 -2.72439017 0.00000000 1.85778032 17 2.72439017 0.00000000 1.85778032 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.296942D+00 0.754751D+00 0.251758D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.296942D+00 0.754751D+00 0.251758D+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 0.255095D+02 0.378012D+01 0.420595D+01 aniso 0.292356D+02 0.433226D+01 0.482029D+01 xx 0.447784D+02 0.663548D+01 0.738297D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.133380D+02 0.197648D+01 0.219913D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.184120D+02 0.272838D+01 0.303574D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\Cl2O1\CESCHWARZ\16-Jun-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\OCl2\\0,1\O,0.0162441259,0.,0.0114863316\Cl,-0.0296636194,0.,1.744 7211954\Cl,1.635051045,0.,-0.6095408604\\Version=ES64L-G16RevC.01\Stat e=1-A1\HF=-995.4783576\RMSD=1.960e-09\RMSF=9.344e-05\ZeroPoint=0.00361 59\Thermal=0.0071502\ETot=-995.4712075\HTot=-995.4702633\GTot=-995.500 7423\Dipole=0.2424522,0.,0.1714396\DipoleDeriv=0.1528058,0.,-0.2947453 ,0.,-0.1631129,0.,-0.2947453,0.,0.3612222,0.046048,0.,-0.0108965,0.,0. 0815565,0.,0.2190559,0.,-0.3030621,-0.1988539,0.,0.3056418,0.,0.081556 5,0.,0.0756894,0.,-0.0581602\Polar=27.2008435,0.,13.3379711,-12.429242 1,0.,35.9896449\Quadrupole=0.1842823,-1.2177186,1.0334362,0.,-1.200885 ,0.\PG=C02V [C2(O1),SGV(Cl2)]\NImag=0\\0.18286301,0.,-0.00031635,-0.00 341291,0.,0.18527630,-0.02679618,0.,-0.01542086,0.02707056,0.,0.000158 18,0.,0.,-0.00016201,-0.02687031,0.,-0.15727347,-0.01344189,0.,0.18200 488,-0.15606683,0.,0.01883376,-0.00027437,0.,0.04031220,0.15634120,0., 0.00015818,0.,0.,0.00000383,0.,0.,-0.00016201,0.03028322,0.,-0.0280028 3,0.02886275,0.,-0.02473141,-0.05914596,0.,0.05273424\\0.00014380,0.,0 .00010168,0.00000120,0.,-0.00015422,-0.00014500,0.,0.00005254\\\@ The archive entry for this job was punched. ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 9.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:10:55 2020.