Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199100/Gau-1592744.inp" -scrdir="/scratch/webmo-1704971/199100/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1592745. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; --------- CO2 (H2O) --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.16026 B2 1.16026 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1603 estimate D2E/DX2 ! ! R2 R(1,3) 1.1603 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.160255 0.000000 3 O 1.160255 2.320510 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7354130 11.7354130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3791347572 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.160255 3 O 3 1.7500 1.100 0.000000 0.000000 -1.160255 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.50D-04 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 ExpMin= 4.38D-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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=6988038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-15 for 234 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 401 69. Error on total polarization charges = 0.00477 SCF Done: E(RB3LYP) = -188.653067920 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.21084 -19.21082 -10.36607 -1.17170 -1.13258 Alpha occ. eigenvalues -- -0.57422 -0.53295 -0.52421 -0.52421 -0.38202 Alpha occ. eigenvalues -- -0.38202 Alpha virt. eigenvalues -- -0.01265 0.02350 0.02350 0.04932 0.05992 Alpha virt. eigenvalues -- 0.05992 0.13662 0.17572 0.18616 0.18616 Alpha virt. eigenvalues -- 0.23396 0.25711 0.25711 0.27662 0.32989 Alpha virt. eigenvalues -- 0.54270 0.54270 0.57941 0.57941 0.66935 Alpha virt. eigenvalues -- 0.70658 0.84950 0.92763 0.92763 0.95370 Alpha virt. eigenvalues -- 1.00186 1.00186 1.09478 1.09478 1.12244 Alpha virt. eigenvalues -- 1.28247 1.40205 1.40205 1.65081 1.65081 Alpha virt. eigenvalues -- 1.83532 1.89416 1.89416 2.01828 2.35815 Alpha virt. eigenvalues -- 2.35815 2.53048 2.63799 2.73253 2.73253 Alpha virt. eigenvalues -- 3.11757 3.11757 3.35776 3.35776 3.37211 Alpha virt. eigenvalues -- 3.87478 4.94307 4.94307 5.02789 5.02789 Alpha virt. eigenvalues -- 5.74026 5.92312 6.62410 6.62410 6.73374 Alpha virt. eigenvalues -- 6.73374 6.89743 6.89743 7.15410 7.23086 Alpha virt. eigenvalues -- 7.23086 7.39910 24.20441 49.92185 49.93978 Condensed to atoms (all electrons): 1 2 3 1 C 4.572603 0.474033 0.474033 2 O 0.474033 7.918974 -0.153342 3 O 0.474033 -0.153342 7.918974 Mulliken charges: 1 1 C 0.479331 2 O -0.239666 3 O -0.239666 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479331 2 O -0.239666 3 O -0.239666 Electronic spatial extent (au): = 113.6560 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= -14.9003 YY= -14.9003 ZZ= -19.6141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5713 YY= 1.5713 ZZ= -3.1426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1278 YYYY= -12.1278 ZZZZ= -104.8412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0426 XXZZ= -19.2148 YYZZ= -19.2148 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.837913475724D+01 E-N=-5.608674022884D+02 KE= 1.880526866784D+02 Symmetry AG KE= 1.013467032758D+02 Symmetry B1G KE= 2.121303632893D-33 Symmetry B2G KE= 4.939950736999D+00 Symmetry B3G KE= 4.939950736999D+00 Symmetry AU KE= 2.619308952859D-34 Symmetry B1U KE= 6.943348757606D+01 Symmetry B2U KE= 3.696297176250D+00 Symmetry B3U KE= 3.696297176250D+00 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 6 0.000000000 0.000000000 0.000000000 2 8 -0.000000000 -0.000000000 -0.000267288 3 8 -0.000000000 -0.000000000 0.000267288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267288 RMS 0.000126001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267288 RMS 0.000189001 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.27627 R2 0.00000 1.27627 A1 0.00000 0.00000 0.04863 A2 0.00000 0.00000 0.00000 0.04863 ITU= 0 Eigenvalues --- 0.04863 0.04863 1.27627 1.27627 RFO step: Lambda=-1.11955566D-07 EMin= 4.86314712D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.87D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19256 -0.00027 0.00000 -0.00021 -0.00021 2.19235 R2 2.19256 -0.00027 0.00000 -0.00021 -0.00021 2.19235 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000189 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.597778D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1603 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1603 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.160255 0.000000 3 O 1.160255 2.320510 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7354130 11.7354130 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: C O,1,B1 O,1,B2,2,A1 Variables: B1=1.160255 B2=1.160255 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1O2\BESSELMAN\01-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\CO2 (H2O)\\0,1\C,0.,0.,0.\O,0.,0.,1.160255\O,0.,0.,-1.160 255\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-188.6530679\RMSD=4.293e- 09\RMSF=1.260e-04\Dipole=0.,0.,0.\Quadrupole=1.1682087,1.1682087,-2.33 64173,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ The archive entry for this job was punched. IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:08:56 2025. 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-1704971/199100/Gau-1592745.chk" --------- CO2 (H2O) --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.160255 O,0,0.,0.,-1.160255 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1603 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1603 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.160255 0.000000 3 O 1.160255 2.320510 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.160255 3 8 0 0.000000 0.000000 -1.160255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.7354130 11.7354130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 26 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 10 symmetry adapted cartesian basis functions of B3U symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 10 symmetry adapted basis functions of B3U symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.3791347572 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 3. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 O 2 1.7500 1.100 0.000000 0.000000 1.160255 3 O 3 1.7500 1.100 0.000000 0.000000 -1.160255 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.50D-04 NBF= 22 4 8 8 2 17 10 10 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 8 8 2 17 10 10 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199100/Gau-1592745.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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) Keep R1 ints in memory in symmetry-blocked form, NReq=6988038. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 907500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 1.01D-15 for 234 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 401 69. Error on total polarization charges = 0.00477 SCF Done: E(RB3LYP) = -188.653067920 A.U. after 1 cycles NFock= 1 Conv=0.11D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 81 NOA= 11 NOB= 11 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.17925506D+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. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=7705894. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.56D-15 1.11D-08 XBig12= 2.60D+01 3.34D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.56D-15 1.11D-08 XBig12= 1.49D+01 1.58D+00. 9 vectors produced by pass 2 Test12= 8.56D-15 1.11D-08 XBig12= 6.77D-02 8.21D-02. 9 vectors produced by pass 3 Test12= 8.56D-15 1.11D-08 XBig12= 2.89D-04 5.98D-03. 9 vectors produced by pass 4 Test12= 8.56D-15 1.11D-08 XBig12= 1.15D-06 2.87D-04. 7 vectors produced by pass 5 Test12= 8.56D-15 1.11D-08 XBig12= 1.67D-08 4.19D-05. 4 vectors produced by pass 6 Test12= 8.56D-15 1.11D-08 XBig12= 6.28D-11 1.98D-06. 1 vectors produced by pass 7 Test12= 8.56D-15 1.11D-08 XBig12= 1.51D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 18.44 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.21084 -19.21082 -10.36607 -1.17170 -1.13258 Alpha occ. eigenvalues -- -0.57422 -0.53295 -0.52421 -0.52421 -0.38202 Alpha occ. eigenvalues -- -0.38202 Alpha virt. eigenvalues -- -0.01265 0.02350 0.02350 0.04932 0.05992 Alpha virt. eigenvalues -- 0.05992 0.13662 0.17572 0.18616 0.18616 Alpha virt. eigenvalues -- 0.23396 0.25711 0.25711 0.27662 0.32989 Alpha virt. eigenvalues -- 0.54270 0.54270 0.57941 0.57941 0.66935 Alpha virt. eigenvalues -- 0.70658 0.84950 0.92763 0.92763 0.95370 Alpha virt. eigenvalues -- 1.00186 1.00186 1.09478 1.09478 1.12244 Alpha virt. eigenvalues -- 1.28247 1.40205 1.40205 1.65081 1.65081 Alpha virt. eigenvalues -- 1.83532 1.89416 1.89416 2.01828 2.35815 Alpha virt. eigenvalues -- 2.35815 2.53048 2.63799 2.73253 2.73253 Alpha virt. eigenvalues -- 3.11757 3.11757 3.35776 3.35776 3.37211 Alpha virt. eigenvalues -- 3.87478 4.94307 4.94307 5.02789 5.02789 Alpha virt. eigenvalues -- 5.74026 5.92312 6.62410 6.62410 6.73374 Alpha virt. eigenvalues -- 6.73374 6.89743 6.89743 7.15410 7.23086 Alpha virt. eigenvalues -- 7.23086 7.39910 24.20441 49.92185 49.93978 Condensed to atoms (all electrons): 1 2 3 1 C 4.572603 0.474033 0.474033 2 O 0.474033 7.918974 -0.153342 3 O 0.474033 -0.153342 7.918974 Mulliken charges: 1 1 C 0.479331 2 O -0.239666 3 O -0.239666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479331 2 O -0.239666 3 O -0.239666 APT charges: 1 1 C 1.423629 2 O -0.711814 3 O -0.711814 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.423629 2 O -0.711814 3 O -0.711814 Electronic spatial extent (au): = 113.6560 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= -14.9003 YY= -14.9003 ZZ= -19.6141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5713 YY= 1.5713 ZZ= -3.1426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1278 YYYY= -12.1278 ZZZZ= -104.8412 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0426 XXZZ= -19.2148 YYZZ= -19.2148 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.837913475724D+01 E-N=-5.608674022757D+02 KE= 1.880526866896D+02 Symmetry AG KE= 1.013467032643D+02 Symmetry B1G KE= 2.121303622983D-33 Symmetry B2G KE= 4.939950742378D+00 Symmetry B3G KE= 4.939950742378D+00 Symmetry AU KE= 2.619308892053D-34 Symmetry B1U KE= 6.943348756921D+01 Symmetry B2U KE= 3.696297185656D+00 Symmetry B3U KE= 3.696297185656D+00 Exact polarizability: 11.935 0.000 11.935 -0.000 -0.000 31.456 Approx polarizability: 13.642 -0.000 13.642 -0.000 -0.000 46.750 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -0.0017 -0.0016 0.0009 6.8726 6.8726 667.5908 Low frequencies --- 667.5908 1364.6472 2362.0022 Diagonal vibrational polarizability: 2.3848157 2.3848157 5.1176044 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 PIU PIU SGG Frequencies -- 667.5908 667.5908 1364.6472 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.3814 3.3814 17.5498 IR Inten -- 39.4950 39.4950 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.88 -0.00 0.88 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.33 0.00 -0.33 0.00 -0.00 -0.00 0.00 0.71 3 8 -0.00 -0.33 -0.00 -0.33 0.00 0.00 -0.00 0.00 -0.71 4 SGU Frequencies -- 2362.0022 Red. masses -- 12.8774 Frc consts -- 42.3290 IR Inten -- 1060.9481 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 -0.00 -0.00 -0.33 3 8 -0.00 -0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 153.785912 153.785912 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.56321 Rotational constant (GHZ): 11.735413 Zero-point vibrational energy 30276.5 (Joules/Mol) 7.23625 (Kcal/Mol) Vibrational temperatures: 960.51 960.51 1963.42 3398.39 (Kelvin) Zero-point correction= 0.011532 (Hartree/Particle) Thermal correction to Energy= 0.014154 Thermal correction to Enthalpy= 0.015098 Thermal correction to Gibbs Free Energy= -0.009161 Sum of electronic and zero-point Energies= -188.641536 Sum of electronic and thermal Energies= -188.638914 Sum of electronic and thermal Enthalpies= -188.637970 Sum of electronic and thermal Free Energies= -188.662229 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.882 6.875 51.058 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.073 Vibrational 7.400 1.907 0.715 Q Log10(Q) Ln(Q) Total Bot 0.163671D+05 4.213972 9.703029 Total V=0 0.329747D+10 9.518181 21.916421 Vib (Bot) 0.539207D-05 -5.268244 -12.130580 Vib (V=0) 0.108634D+01 0.035965 0.082812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059482 16.255059 Rotational 0.264688D+03 2.422734 5.578550 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000267292 3 8 -0.000000000 -0.000000000 0.000267292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267292 RMS 0.000126003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000267292 RMS 0.000189004 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 A2 R1 1.02423 R2 0.10301 1.02423 A1 -0.00000 0.00000 0.17659 A2 0.00000 -0.00000 -0.00000 0.17659 ITU= 0 Eigenvalues --- 0.17659 0.17659 0.92122 1.12723 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19256 -0.00027 0.00000 -0.00024 -0.00024 2.19233 R2 2.19256 -0.00027 0.00000 -0.00024 -0.00024 2.19233 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000189 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-6.338077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1603 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1603 -DE/DX = -0.0003 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -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 0.184418D+02 0.273280D+01 0.304065D+01 aniso 0.195205D+02 0.289264D+01 0.321850D+01 xx 0.119350D+02 0.176859D+01 0.196782D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119350D+02 0.176859D+01 0.196782D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.314555D+02 0.466123D+01 0.518632D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1O2\BESSELMAN\01-Jan-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\CO2 (H2O)\\0,1\C,0.,0.,0.\O,0.,0.,1.160255\O,0.,0.,-1.1602 55\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-188.6530679\RMSD=1.055e-1 0\RMSF=1.260e-04\ZeroPoint=0.0115317\Thermal=0.0141536\ETot=-188.63891 43\HTot=-188.6379701\GTot=-188.6622294\Dipole=0.,0.,0.\DipoleDeriv=0.5 945878,0.,0.,0.,0.5945878,0.,0.,0.,3.0817109,-0.2972939,0.,0.,0.,-0.29 72939,0.,0.,0.,-1.5408555,-0.2972939,0.,0.,0.,-0.2972939,0.,0.,0.,-1.5 408555\Polar=11.9350103,0.,11.9350103,0.,0.,31.4555285\Quadrupole=1.16 82087,1.1682087,-2.3364175,0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\\ 0.14718141,0.,0.14718141,0.,0.,1.84243814,-0.07359071,0.,0.,0.03680965 ,0.,-0.07359071,0.,0.,0.03680965,0.,0.,-0.92121907,0.,0.,1.02422663,-0 .07359071,0.,0.,0.03678106,0.,0.,0.03680965,0.,-0.07359071,0.,0.,0.036 78106,0.,0.,0.03680965,0.,0.,-0.92121907,0.,0.,-0.10300756,0.,0.,1.024 22663\\0.,0.,0.,0.,0.,0.00026729,0.,0.,-0.00026729\\\@ The archive entry for this job was punched. SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.6 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:09:12 2025.