Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/411507/Gau-213531.inp" -scrdir="/scratch/webmo-1704971/411507/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 213532. 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 27-Sep-2026 ****************************************** %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; ------------------- O3 cyclic ozone D3h ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O O 1 B1 O 1 B2 2 A1 Variables: B1 1.46 B2 1.46 A1 60. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.46 estimate D2E/DX2 ! ! R2 R(1,3) 1.46 estimate D2E/DX2 ! ! R3 R(2,3) 1.46 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 8 0 0.000000 0.000000 1.460000 3 8 0 1.264397 0.000000 0.730000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.460000 0.000000 3 O 1.460000 1.460000 0.000000 Stoichiometry O3 Framework group D3H[3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.842931 0.000000 2 8 0 -0.730000 -0.421466 0.000000 3 8 0 0.730000 -0.421466 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 29.6455573 29.6455573 14.8227786 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 69.5904326859 Hartrees. NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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= 81 RedAO= T EigKep= 1.37D-03 NBF= 32 10 25 14 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 25 14 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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 (E') (E') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (E") (E") (A2') (A1') (A2") (A1') (E") (E") (E') (E') (E') (E') (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (E") (E") (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=6950726. Requested convergence on RMS density matrix=1.00D-08 within 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) = -225.439130945 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (A2') (E') (E') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (A2') (A2") (E") (E") (A1') (E') (E') (E') (E') (A1") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (E') (E') (A2") (E") (E") (A2') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1") (E") (E") (A2') (E') (E') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -19.30492 -19.30482 -19.30482 -1.30794 -0.92425 Alpha occ. eigenvalues -- -0.92425 -0.56525 -0.54040 -0.50374 -0.50374 Alpha occ. eigenvalues -- -0.33790 -0.33790 Alpha virt. eigenvalues -- -0.11760 -0.06886 -0.06886 0.07774 0.12353 Alpha virt. eigenvalues -- 0.12353 0.13210 0.18138 0.18138 0.19691 Alpha virt. eigenvalues -- 0.19691 0.21496 0.27337 0.35659 0.35659 Alpha virt. eigenvalues -- 0.88820 0.88820 0.91958 0.96235 0.98439 Alpha virt. eigenvalues -- 0.98439 1.00070 1.00070 1.04206 1.06667 Alpha virt. eigenvalues -- 1.13729 1.25146 1.25146 1.25381 1.49419 Alpha virt. eigenvalues -- 1.49419 1.53887 1.53887 1.80327 1.90890 Alpha virt. eigenvalues -- 1.94170 1.94170 2.06786 2.06786 2.52430 Alpha virt. eigenvalues -- 2.52430 2.63615 4.59388 4.69163 4.69163 Alpha virt. eigenvalues -- 4.75663 4.86978 4.86978 5.18897 5.56353 Alpha virt. eigenvalues -- 5.56353 6.54415 6.57794 6.57794 6.64774 Alpha virt. eigenvalues -- 6.71308 6.71308 6.75380 6.85353 6.85353 Alpha virt. eigenvalues -- 6.95585 6.98490 6.98490 7.21564 7.21564 Alpha virt. eigenvalues -- 7.25222 49.72974 49.72974 49.74499 Condensed to atoms (all electrons): 1 2 3 1 O 7.757025 0.121488 0.121488 2 O 0.121488 7.757025 0.121488 3 O 0.121488 0.121488 7.757025 Mulliken charges: 1 1 O -0.000000 2 O -0.000000 3 O -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 3 O -0.000000 Electronic spatial extent (au): = 95.4283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8821 YY= -14.8821 ZZ= -16.6820 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6000 YY= 0.6000 ZZ= -1.1999 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6131 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.6131 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.9495 YYYY= -40.9495 ZZZZ= -12.8820 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -13.6498 XXZZ= -10.1998 YYZZ= -10.1998 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 6.959043268594D+01 E-N=-6.722656161454D+02 KE= 2.247256666830D+02 Symmetry A1 KE= 1.386980688013D+02 Symmetry A2 KE= 5.754324302389D+00 Symmetry B1 KE= 7.019237199064D+01 Symmetry B2 KE= 1.008090158868D+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 8 0.011897021 0.000000000 0.020606246 2 8 0.011897021 -0.000000000 -0.020606246 3 8 -0.023794043 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.023794043 RMS 0.013737497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013737497 RMS 0.013737497 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 R1 0.36964 R2 0.00000 0.36964 R3 0.00000 0.00000 0.36964 ITU= 0 Eigenvalues --- 0.36964 0.36964 0.36964 RFO step: Lambda=-1.52533523D-03 EMin= 3.69643245D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02136859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75900 -0.01374 0.00000 -0.03701 -0.03701 2.72199 R2 2.75900 -0.01374 0.00000 -0.03701 -0.03701 2.72199 R3 2.75900 -0.01374 0.00000 -0.03701 -0.03701 2.72199 Item Value Threshold Converged? Maximum Force 0.013737 0.000450 NO RMS Force 0.013737 0.000300 NO Maximum Displacement 0.021369 0.001800 NO RMS Displacement 0.021369 0.001200 NO Predicted change in Energy=-7.658018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.005654 0.000000 0.009793 2 8 0 0.005654 0.000000 1.450207 3 8 0 1.253089 0.000000 0.730000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.440414 0.000000 3 O 1.440414 1.440414 0.000000 Stoichiometry O3 Framework group D3H[3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.831624 -0.000000 2 8 0 -0.720207 -0.415812 -0.000000 3 8 0 0.720207 -0.415812 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4572326 30.4572326 15.2286163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5366691086 Hartrees. NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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= 81 RedAO= T EigKep= 1.27D-03 NBF= 32 10 25 14 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 25 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/411507/Gau-213532.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) (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?B) (?B) (?D) (?D) Virtual (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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=6950726. Requested convergence on RMS density matrix=1.00D-08 within 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) = -225.440120003 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0028 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 0.003372651 0.000000000 0.005841603 2 8 0.003372651 -0.000000000 -0.005841603 3 8 -0.006745302 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006745302 RMS 0.003894402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003894402 RMS 0.003894402 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= -9.89D-04 DEPred=-7.66D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 5.0454D-01 1.9232D-01 Trust test= 1.29D+00 RLast= 6.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R1 0.33508 R2 -0.03457 0.33508 R3 -0.03457 -0.03457 0.33508 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26595 0.36964 0.36964 RFO step: Lambda= 0.00000000D+00 EMin= 2.65947116D-01 Quartic linear search produced a step of 0.36713. Iteration 1 RMS(Cart)= 0.00784510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72199 -0.00389 -0.01359 -0.00000 -0.01359 2.70840 R2 2.72199 -0.00389 -0.01359 0.00000 -0.01359 2.70840 R3 2.72199 -0.00389 -0.01359 -0.00000 -0.01359 2.70840 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.007845 0.001200 NO Predicted change in Energy=-8.509727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007730 0.000000 0.013388 2 8 0 0.007730 -0.000000 1.446612 3 8 0 1.248938 0.000000 0.730000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.433224 0.000000 3 O 1.433224 1.433224 0.000000 Stoichiometry O3 Framework group D3H[3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.827472 -0.000000 2 8 0 -0.716612 -0.413736 -0.000000 3 8 0 0.716612 -0.413736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7636087 30.7636087 15.3818043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8905533787 Hartrees. NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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= 81 RedAO= T EigKep= 1.24D-03 NBF= 32 10 25 14 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 25 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/411507/Gau-213532.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) (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?B) (?B) (?D) (?D) Virtual (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?C) (?A) (?D) (?D) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=6950726. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.440199846 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0027 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 -0.000003090 0.000000000 -0.000005352 2 8 -0.000003090 -0.000000000 0.000005352 3 8 0.000006180 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000003568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003568 RMS 0.000003568 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= -7.98D-05 DEPred=-8.51D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0606D-02 Trust test= 9.38D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R1 0.34205 R2 -0.02759 0.34205 R3 -0.02759 -0.02759 0.34205 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28687 0.36964 0.36964 RFO step: Lambda= 0.00000000D+00 EMin= 2.86866129D-01 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.53D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70840 0.00000 0.00001 0.00000 0.00001 2.70841 R2 2.70840 0.00000 0.00001 0.00000 0.00001 2.70841 R3 2.70840 0.00000 0.00001 -0.00000 0.00001 2.70841 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.653621D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4332 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007730 -0.000000 0.013388 2 8 0 0.007730 -0.000000 1.446612 3 8 0 1.248938 0.000000 0.730000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.433224 0.000000 3 O 1.433224 1.433224 0.000000 Stoichiometry O3 Framework group D3H[3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.827472 0.000000 2 8 0 -0.716612 -0.413736 -0.000000 3 8 0 0.716612 -0.413736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7636087 30.7636087 15.3818043 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (?A) (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?B) (?B) (?D) (?D) Virtual (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?C) (?A) (?D) (?D) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.30304 -19.30293 -19.30293 -1.33267 -0.92375 Alpha occ. eigenvalues -- -0.92375 -0.57060 -0.55056 -0.50760 -0.50760 Alpha occ. eigenvalues -- -0.33461 -0.33461 Alpha virt. eigenvalues -- -0.10437 -0.05331 -0.05331 0.07806 0.12699 Alpha virt. eigenvalues -- 0.12699 0.13108 0.18181 0.18181 0.19723 Alpha virt. eigenvalues -- 0.19723 0.21450 0.27479 0.35723 0.35723 Alpha virt. eigenvalues -- 0.88416 0.88416 0.92600 0.95545 0.98059 Alpha virt. eigenvalues -- 0.98059 1.00000 1.00000 1.04120 1.06581 Alpha virt. eigenvalues -- 1.13799 1.24474 1.25182 1.25182 1.50583 Alpha virt. eigenvalues -- 1.50583 1.55627 1.55627 1.82175 1.97062 Alpha virt. eigenvalues -- 1.97127 1.97127 2.09210 2.09210 2.50715 Alpha virt. eigenvalues -- 2.50715 2.64751 4.56990 4.68312 4.68312 Alpha virt. eigenvalues -- 4.74487 4.87545 4.87545 5.24857 5.65977 Alpha virt. eigenvalues -- 5.65977 6.55852 6.58941 6.58941 6.67745 Alpha virt. eigenvalues -- 6.71248 6.71248 6.75110 6.84490 6.84490 Alpha virt. eigenvalues -- 6.92344 6.95859 6.95859 7.23383 7.23383 Alpha virt. eigenvalues -- 7.29054 49.72139 49.72139 49.76464 Condensed to atoms (all electrons): 1 2 3 1 O 7.767719 0.116141 0.116141 2 O 0.116141 7.767719 0.116141 3 O 0.116141 0.116141 7.767719 Mulliken charges: 1 1 O 0.000000 2 O -0.000000 3 O -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 O -0.000000 3 O -0.000000 Electronic spatial extent (au): = 93.1970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9075 YY= -14.9075 ZZ= -16.6068 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5664 YY= 0.5664 ZZ= -1.1329 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6951 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.6951 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.8831 YYYY= -39.8831 ZZZZ= -12.7748 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.2944 XXZZ= -9.9606 YYZZ= -9.9606 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.089055337869D+01 E-N=-6.748973385892D+02 KE= 2.248422151526D+02 Symmetry A1 KE= 1.387507716523D+02 Symmetry A2 KE= 5.773925114875D+00 Symmetry B1 KE= 7.022316425320D+01 Symmetry B2 KE= 1.009435413226D+01 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: O O,1,B1 O,1,B2,2,A1 Variables: B1=1.43322375 B2=1.43322375 A1=60. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\O3\ESSELMAN\27-Sep-202 6\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O3 cyclic ozone D3h\\0,1\O,0.007 729631,0.,0.013388062\O,0.007729631,0.,1.4466118084\O,1.2489378047,0., 0.7299999352\\Version=ES64L-G16RevC.01\HF=-225.4401998\RMSD=7.517e-09\ RMSF=3.568e-06\Dipole=0.,0.,0.\Quadrupole=0.4211278,-0.8422556,0.42112 78,0.,0.,0.\PG=D03H [3C2(O1)]\\@ The archive entry for this job was punched. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 15.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 13:37:24 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-1704971/411507/Gau-213532.chk" ------------------- O3 cyclic ozone D3h ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.007729631,0.,0.013388062 O,0,0.007729631,0.,1.4466118084 O,0,1.2489378047,0.,0.7299999352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4332 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4332 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 0.007730 -0.000000 0.013388 2 8 0 0.007730 -0.000000 1.446612 3 8 0 1.248938 0.000000 0.730000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 O 1.433224 0.000000 3 O 1.433224 1.433224 0.000000 Stoichiometry O3 Framework group D3H[3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.827472 0.000000 2 8 0 -0.716612 -0.413736 0.000000 3 8 0 0.716612 -0.413736 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7636087 30.7636087 15.3818043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.8905533787 Hartrees. NAtoms= 3 NActive= 3 NUniq= 1 SFac= 4.00D+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= 81 RedAO= T EigKep= 1.24D-03 NBF= 32 10 25 14 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 25 14 Initial guess from the checkpoint file: "/scratch/webmo-1704971/411507/Gau-213532.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) (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?B) (?B) (?D) (?D) Virtual (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?C) (?A) (?D) (?D) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=6950726. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -225.440199846 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 81 NOA= 12 NOB= 12 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.18226381D+02 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=6952353. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.38D-14 1.67D-08 XBig12= 1.59D+01 2.66D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.38D-14 1.67D-08 XBig12= 1.38D+01 1.63D+00. 6 vectors produced by pass 2 Test12= 1.38D-14 1.67D-08 XBig12= 7.39D-01 3.86D-01. 6 vectors produced by pass 3 Test12= 1.38D-14 1.67D-08 XBig12= 2.81D-02 6.81D-02. 6 vectors produced by pass 4 Test12= 1.38D-14 1.67D-08 XBig12= 9.70D-04 1.06D-02. 6 vectors produced by pass 5 Test12= 1.38D-14 1.67D-08 XBig12= 9.18D-06 8.65D-04. 6 vectors produced by pass 6 Test12= 1.38D-14 1.67D-08 XBig12= 3.05D-08 4.48D-05. 3 vectors produced by pass 7 Test12= 1.38D-14 1.67D-08 XBig12= 7.06D-11 3.55D-06. 2 vectors produced by pass 8 Test12= 1.38D-14 1.67D-08 XBig12= 2.71D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 47 with 6 vectors. Isotropic polarizability for W= 0.000000 14.46 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) (?B) (?B) (?A) (?B) (?B) (?A) (?C) (?B) (?B) (?D) (?D) Virtual (?A) (?B) (?B) (?A) (?B) (?B) (?C) (?B) (?B) (?D) (?D) (?A) (?A) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?A) (?A) (?C) (?A) (?D) (?D) (?B) (?B) (?B) (?B) (?C) (?A) (?B) (?B) (?D) (?D) (?B) (?B) (?A) (?A) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?A) (?D) (?D) (?C) (?B) (?B) (?C) (?D) (?D) (?A) (?B) (?B) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -19.30304 -19.30293 -19.30293 -1.33267 -0.92375 Alpha occ. eigenvalues -- -0.92375 -0.57060 -0.55056 -0.50760 -0.50760 Alpha occ. eigenvalues -- -0.33461 -0.33461 Alpha virt. eigenvalues -- -0.10437 -0.05331 -0.05331 0.07806 0.12699 Alpha virt. eigenvalues -- 0.12699 0.13108 0.18181 0.18181 0.19723 Alpha virt. eigenvalues -- 0.19723 0.21450 0.27479 0.35723 0.35723 Alpha virt. eigenvalues -- 0.88416 0.88416 0.92600 0.95545 0.98059 Alpha virt. eigenvalues -- 0.98059 1.00000 1.00000 1.04120 1.06581 Alpha virt. eigenvalues -- 1.13799 1.24474 1.25182 1.25182 1.50583 Alpha virt. eigenvalues -- 1.50583 1.55627 1.55627 1.82175 1.97062 Alpha virt. eigenvalues -- 1.97127 1.97127 2.09210 2.09210 2.50715 Alpha virt. eigenvalues -- 2.50715 2.64751 4.56990 4.68312 4.68312 Alpha virt. eigenvalues -- 4.74487 4.87545 4.87545 5.24857 5.65977 Alpha virt. eigenvalues -- 5.65977 6.55852 6.58941 6.58941 6.67745 Alpha virt. eigenvalues -- 6.71248 6.71248 6.75110 6.84490 6.84490 Alpha virt. eigenvalues -- 6.92344 6.95859 6.95859 7.23383 7.23383 Alpha virt. eigenvalues -- 7.29054 49.72139 49.72139 49.76464 Condensed to atoms (all electrons): 1 2 3 1 O 7.767718 0.116141 0.116141 2 O 0.116141 7.767718 0.116141 3 O 0.116141 0.116141 7.767718 Mulliken charges: 1 1 O -0.000000 2 O -0.000000 3 O -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.000000 2 O -0.000000 3 O -0.000000 APT charges: 1 1 O 0.000001 2 O 0.000000 3 O 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000001 2 O 0.000000 3 O 0.000000 Electronic spatial extent (au): = 93.1970 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9075 YY= -14.9075 ZZ= -16.6068 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5664 YY= 0.5664 ZZ= -1.1329 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.6951 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.6951 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.8831 YYYY= -39.8831 ZZZZ= -12.7748 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -13.2944 XXZZ= -9.9606 YYZZ= -9.9606 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.089055337869D+01 E-N=-6.748973371924D+02 KE= 2.248422148010D+02 Symmetry A1 KE= 1.387507715744D+02 Symmetry A2 KE= 5.773925066838D+00 Symmetry B1 KE= 7.022316406211D+01 Symmetry B2 KE= 1.009435409769D+01 Exact polarizability: 16.771 -0.000 16.771 -0.000 -0.000 9.838 Approx polarizability: 31.993 0.000 31.993 -0.000 0.000 11.626 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 --- -0.0057 -0.0057 0.0005 1.3428 6.0815 6.0815 Low frequencies --- 849.6591 849.6591 1204.5083 Diagonal vibrational polarizability: 0.1125152 0.1125212 0.0000000 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 ?B Frequencies -- 849.6591 849.6591 1204.5083 Red. masses -- 15.9949 15.9949 15.9949 Frc consts -- 6.8033 6.8033 13.6726 IR Inten -- 3.0183 3.0185 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.57 -0.10 -0.00 0.10 0.57 0.00 -0.00 0.58 0.00 2 8 -0.37 -0.44 0.00 0.44 -0.37 -0.00 -0.50 -0.29 0.00 3 8 -0.20 0.54 0.00 -0.54 -0.20 0.00 0.50 -0.29 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 47.98474 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 58.664808 58.664808 117.329616 X 0.932280 -0.361738 0.000000 Y 0.361738 0.932280 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 1.47642 1.47642 0.73821 Rotational constants (GHZ): 30.76361 30.76361 15.38180 Zero-point vibrational energy 17368.7 (Joules/Mol) 4.15123 (Kcal/Mol) Vibrational temperatures: 1222.47 1222.47 1733.02 (Kelvin) Zero-point correction= 0.006615 (Hartree/Particle) Thermal correction to Energy= 0.009595 Thermal correction to Enthalpy= 0.010539 Thermal correction to Gibbs Free Energy= -0.015583 Sum of electronic and zero-point Energies= -225.433584 Sum of electronic and thermal Energies= -225.430605 Sum of electronic and thermal Enthalpies= -225.429661 Sum of electronic and thermal Free Energies= -225.455783 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.021 7.308 54.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.529 Rotational 0.889 2.981 17.068 Vibrational 4.243 1.347 0.382 Q Log10(Q) Ln(Q) Total Bot 0.147172D+08 7.167826 16.504529 Total V=0 0.162442D+11 10.210698 23.511000 Vib (Bot) 0.939596D-03 -3.027059 -6.970060 Vib (V=0) 0.103708D+01 0.015813 0.036411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130650D+08 7.116109 16.385446 Rotational 0.119888D+04 3.078776 7.089143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003043 0.000000000 -0.000005270 2 8 -0.000003043 -0.000000000 0.000005270 3 8 0.000006086 0.000000000 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000003514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003514 RMS 0.000003514 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 R1 0.29179 R2 0.00047 0.29179 R3 0.00047 0.00047 0.29179 ITU= 0 Eigenvalues --- 0.29132 0.29132 0.29273 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.27D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70840 0.00000 0.00000 0.00001 0.00001 2.70841 R2 2.70840 0.00000 0.00000 0.00001 0.00001 2.70841 R3 2.70840 0.00000 0.00000 0.00001 0.00001 2.70841 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.326054D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4332 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4332 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.144600D+02 0.214276D+01 0.238414D+01 aniso 0.693245D+01 0.102728D+01 0.114301D+01 xx 0.167708D+02 0.248517D+01 0.276513D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.983840D+01 0.145790D+01 0.162213D+01 zx 0.122881D-03 0.182091D-04 0.202603D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.167709D+02 0.248519D+01 0.276515D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\O3\ESSELMAN\27-Sep-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\O3 cyclic ozone D3h\\0,1\O,0.007729631,0.,0.013388062\O,0.00 7729631,0.,1.4466118084\O,1.2489378047,0.,0.7299999352\\Version=ES64L- G16RevC.01\HF=-225.4401998\RMSD=1.650e-09\RMSF=3.514e-06\ZeroPoint=0.0 066154\Thermal=0.0095949\ETot=-225.430605\HTot=-225.4296608\GTot=-225. 4557832\Dipole=0.,0.,0.\DipoleDeriv=0.0642389,0.,-0.1112698,0.,0.00000 79,0.,-0.1112698,0.,-0.0642444,0.0642399,0.,0.111271,0.,0.000002,0.,0. 1112674,0.,-0.0642412,-0.1284829,0.,-0.0000011,0.,0.000002,0.,0.000002 4,0.,0.1284815\Polar=16.7707813,0.,9.8383988,0.0001229,0.,16.7709232\Q uadrupole=0.4211276,-0.8422551,0.4211276,0.,0.,0.\PG=D03H [3C2(O1)]\NI mag=0\\0.21884495,0.,0.00001492,0.12675525,0.,0.36520930,0.00035376,0. ,0.00061164,0.21884495,0.,-0.00000746,0.,0.,0.00001492,-0.00061164,0., -0.29238088,-0.12675525,0.,0.36520930,-0.21919722,0.,-0.12736946,-0.21 919722,0.,0.12736946,0.43839148,0.,-0.00000746,0.,0.,-0.00000746,0.,0. ,0.00001492,-0.12614618,0.,-0.07282990,0.12614618,0.,-0.07282990,0.,0. ,0.14566277\\0.00000304,0.,0.00000527,0.00000304,0.,-0.00000527,-0.000 00609,0.,0.\\\@ The archive entry for this job was punched. WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 13:37:49 2026.