Entering Gaussian System, Link 0=g16 Input=ozonidecreigeesubs-1-05-zpc.gjf Output=ozonidecreigeesubs-1-05-zpc.log Initial command: /gpfs01/software/gaussian_avx2/g16/l1.exe "/tmp/Gau-4076334.inp" -scrdir="/tmp/" Entering Link 1 = /gpfs01/software/gaussian_avx2/g16/l1.exe PID= 4076335. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jun-2025 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=2000MB ---------------------------------------------------------------------- #P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** freq output=picket densi ty=current ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=2,74=-5,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=2,22=-1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99/10=1024/99; Leave Link 1 at Mon Jun 9 12:21:50 2025, MaxMem= 262144000 cpu: 0.6 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l101.exe) --------------------------- ozonidecreigeesubs-1-05-zpc --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11665 0.24928 -0.49272 C 0.95831 -0.42593 0.22365 H -0.99205 1.02009 -1.26581 O -0.80601 -1.01649 -1.03665 O 0.64744 -0.93484 -1.08241 C 2.25537 0.42125 0.05329 O -0.12093 0.46057 0.51884 C 1.06317 -1.51436 1.26427 H 1.20904 -1.07096 2.24957 H 1.91211 -2.16221 1.04528 H 0.14002 -2.09402 1.26053 O 3.21196 0.19477 0.75135 C 2.21224 1.51455 -0.98201 H 1.37596 2.18732 -0.77847 H 3.15064 2.06584 -0.96586 H 2.04653 1.07861 -1.97027 C -2.49811 0.2829 0.10132 C -3.3027 -0.77605 0.05637 H -4.30143 -0.72818 0.47529 H -2.99348 -1.71039 -0.3936 C -2.86592 1.60374 0.71607 H -2.18011 1.85193 1.53113 H -2.79972 2.41316 -0.01927 H -3.88316 1.57894 1.10835 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 NAtoms= 24 NQM= 24 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 1 16 16 12 16 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 0 0 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 8.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 16 12 1 1 1 12 12 1 1 AtmWgt= 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 0 1 1 1 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 Atom 21 22 23 24 IAtWgt= 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Jun 9 12:21:51 2025, MaxMem= 262144000 cpu: 1.2 elap: 1.2 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 Leave Link 103 at Mon Jun 9 12:21:51 2025, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116651 0.249282 -0.492720 2 6 0 0.958313 -0.425925 0.223653 3 1 0 -0.992048 1.020088 -1.265810 4 8 0 -0.806012 -1.016486 -1.036648 5 8 0 0.647439 -0.934842 -1.082407 6 6 0 2.255372 0.421249 0.053287 7 8 0 -0.120926 0.460571 0.518838 8 6 0 1.063165 -1.514362 1.264267 9 1 0 1.209035 -1.070965 2.249566 10 1 0 1.912112 -2.162206 1.045278 11 1 0 0.140024 -2.094022 1.260525 12 8 0 3.211959 0.194767 0.751354 13 6 0 2.212238 1.514548 -0.982012 14 1 0 1.375962 2.187325 -0.778473 15 1 0 3.150643 2.065838 -0.965859 16 1 0 2.046526 1.078614 -1.970267 17 6 0 -2.498113 0.282898 0.101318 18 6 0 -3.302701 -0.776054 0.056369 19 1 0 -4.301425 -0.728179 0.475292 20 1 0 -2.993484 -1.710391 -0.393604 21 6 0 -2.865919 1.603735 0.716073 22 1 0 -2.180108 1.851931 1.531127 23 1 0 -2.799720 2.413159 -0.019270 24 1 0 -3.883161 1.578941 1.108352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.296643 0.000000 3 H 1.098788 2.848396 0.000000 4 O 1.412276 2.247212 2.057853 0.000000 5 O 2.204970 1.435769 2.557989 1.456461 0.000000 6 C 3.420268 1.558554 3.555891 3.553465 2.390446 7 O 1.435047 1.427503 2.063221 2.251794 2.258661 8 C 3.308934 1.509492 4.128998 3.005980 2.452662 9 H 3.830405 2.140855 4.644904 3.855202 3.381710 10 H 4.165827 2.144638 4.888995 3.610442 2.762764 11 H 3.184992 2.127733 4.166730 2.707965 2.662799 12 O 4.504171 2.396382 4.735375 4.561598 3.348949 13 C 3.594691 2.606030 3.254609 3.939410 2.908296 14 H 3.170297 2.829799 2.684662 3.884851 3.220411 15 H 4.661924 3.525639 4.283159 5.016059 3.909437 16 H 3.588402 2.874218 3.119714 3.660336 2.607632 17 C 1.504144 3.530478 2.163497 2.417968 3.574716 18 C 2.476212 4.278646 3.211448 2.736046 4.114077 19 H 3.469188 5.274422 4.127935 3.819293 5.192340 20 H 2.715261 4.200900 3.495998 2.383284 3.785795 21 C 2.521044 4.357379 2.789247 3.765741 4.692823 22 H 2.792021 4.092408 3.150604 4.087716 4.753071 23 H 2.781949 4.716166 2.600421 4.095411 4.921613 24 H 3.461936 5.314325 3.782525 4.561372 5.625377 6 7 8 9 10 6 C 0.000000 7 O 2.421792 0.000000 8 C 2.575737 2.420350 0.000000 9 H 2.853974 2.666424 1.090272 0.000000 10 H 2.788568 3.359962 1.090123 1.770716 0.000000 11 H 3.501244 2.672852 1.090050 1.779784 1.786414 12 O 1.205674 3.351543 2.793120 2.803288 2.707640 13 C 1.506322 2.967671 3.942136 4.258449 4.209335 14 H 2.141077 2.627807 4.239471 4.451218 4.746783 15 H 2.131863 3.935019 4.706257 4.893703 4.843035 16 H 2.137877 3.357897 4.260602 4.809269 4.428825 17 C 4.755740 2.420105 4.155153 4.493424 5.130271 18 C 5.685571 3.444824 4.589652 5.025221 5.485766 19 H 6.670147 4.346446 5.478995 5.799200 6.402293 20 H 5.682789 3.714460 4.386726 5.005635 5.132192 21 C 5.297658 2.980052 5.045864 5.109880 6.092640 22 H 4.889207 2.683438 4.682090 4.532744 5.752878 23 H 5.433868 3.358288 5.656392 5.775539 6.653464 24 H 6.335219 3.968966 5.836007 5.852763 6.898213 11 12 13 14 15 11 H 0.000000 12 O 3.864530 0.000000 13 C 4.727031 2.397044 0.000000 14 H 4.900509 3.111518 1.092435 0.000000 15 H 5.596878 2.540371 1.088479 1.788677 0.000000 16 H 4.913083 3.089764 1.092770 1.760474 1.789559 17 C 3.735408 5.747629 4.987782 4.405602 6.018819 18 C 3.878065 6.623163 6.061324 5.600756 7.125093 19 H 4.712599 7.574891 7.041404 6.504215 8.088063 20 H 3.564013 6.591516 6.151910 5.867910 7.234478 21 C 4.796408 6.239154 5.355289 4.535174 6.264300 22 H 4.585497 5.694614 5.071725 4.253513 5.890467 23 H 5.531243 6.454100 5.182094 4.250142 6.035187 24 H 5.449755 7.237687 6.444196 5.620375 7.349409 16 17 18 19 20 16 H 0.000000 17 C 5.057507 0.000000 18 C 6.013425 1.330700 0.000000 19 H 7.038589 2.100968 1.084084 0.000000 20 H 5.972112 2.112709 1.082163 1.852142 0.000000 21 C 5.623548 1.502603 2.507864 2.748904 3.497297 22 H 5.542762 2.146473 3.215810 3.503104 4.129928 23 H 5.391985 2.154883 3.229519 3.516776 4.145037 24 H 6.699956 2.147604 2.643786 2.428685 3.723856 21 22 23 24 21 C 0.000000 22 H 1.093733 0.000000 23 H 1.095572 1.761427 0.000000 24 H 1.090541 1.775852 1.772370 0.000000 Stoichiometry C8H12O4 Framework group C1[X(C8H12O4)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070748 0.279204 0.491836 2 6 0 -0.996866 -0.467747 -0.172699 3 1 0 0.938759 1.136095 1.166857 4 8 0 0.744796 -0.912577 1.175894 5 8 0 -0.708701 -0.820611 1.188874 6 6 0 -2.291586 0.398495 -0.123562 7 8 0 0.091684 0.373760 -0.553082 8 6 0 -1.092026 -1.670671 -1.079608 9 1 0 -1.220442 -1.345751 -2.112386 10 1 0 -1.947819 -2.285025 -0.799327 11 1 0 -0.172315 -2.249356 -0.993207 12 8 0 -3.238729 0.095066 -0.805105 13 6 0 -2.258029 1.605856 0.776528 14 1 0 -1.414999 2.246835 0.508456 15 1 0 -3.192972 2.154965 0.680900 16 1 0 -2.109776 1.288620 1.811675 17 6 0 2.461229 0.237451 -0.080236 18 6 0 3.259088 -0.811894 0.101582 19 1 0 4.264305 -0.817432 -0.304307 20 1 0 2.937843 -1.685611 0.653395 21 6 0 2.845724 1.475366 -0.840199 22 1 0 2.173760 1.628522 -1.689468 23 1 0 2.772921 2.365943 -0.206281 24 1 0 3.868645 1.400731 -1.210795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8091275 0.6069784 0.5650003 Leave Link 202 at Mon Jun 9 12:21:52 2025, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 540 primitive gaussians, 360 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 765.7019897687 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0387533389 Hartrees. Nuclear repulsion after empirical dispersion term = 765.6632364299 Hartrees. Leave Link 301 at Mon Jun 9 12:21:53 2025, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 5.15D-06 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 360 360 360 360 360 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Mon Jun 9 12:22:03 2025, MaxMem= 262144000 cpu: 10.1 elap: 10.2 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jun 9 12:22:05 2025, MaxMem= 262144000 cpu: 1.5 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) ExpMin= 3.60D-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. Harris En= -613.132895042419 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Jun 9 12:22:16 2025, MaxMem= 262144000 cpu: 10.9 elap: 10.9 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261878364 LenY= 261748323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 930000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -612.705397444526 DIIS: error= 2.29D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -612.705397444526 IErMin= 1 ErrMin= 2.29D-02 ErrMax= 2.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-01 BMatP= 4.42D-01 IDIUse=3 WtCom= 7.71D-01 WtEn= 2.29D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.273 Goal= None Shift= 0.000 GapD= 0.273 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.91D-02 MaxDP=1.51D+00 OVMax= 2.75D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 6.60D-03 CP: 1.24D+00 E= -612.829359496581 Delta-E= -0.123962052055 Rises=F Damp=T DIIS: error= 1.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -612.829359496581 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-02 BMatP= 4.42D-01 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: 0.152D+00 0.848D+00 Coeff-En: 0.271D+00 0.729D+00 Coeff: 0.165D+00 0.835D+00 Gap= 0.266 Goal= None Shift= 0.000 RMSDP=3.95D-03 MaxDP=3.56D-01 DE=-1.24D-01 OVMax= 1.96D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.48D-03 CP: 1.20D+00 7.75D-01 E= -613.013398936965 Delta-E= -0.184039440384 Rises=F Damp=F DIIS: error= 1.60D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -613.013398936965 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 1.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-02 BMatP= 4.76D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.100D+01 Gap= 0.244 Goal= None Shift= 0.000 RMSDP=5.80D-03 MaxDP=4.42D-01 DE=-1.84D-01 OVMax= 2.87D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-03 CP: 1.28D+00 1.28D+00 7.00D-02 E= -612.774865998209 Delta-E= 0.238532938756 Rises=F Damp=F DIIS: error= 3.84D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -613.013398936965 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-01 BMatP= 4.76D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.796D+00 0.204D+00 Coeff: 0.000D+00 0.000D+00 0.796D+00 0.204D+00 Gap= 0.203 Goal= None Shift= 0.000 RMSDP=3.98D-03 MaxDP=3.62D-01 DE= 2.39D-01 OVMax= 1.35D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 6.76D-04 CP: 1.21D+00 9.13D-01 5.88D-01 5.01D-01 E= -613.041902194125 Delta-E= -0.267036195915 Rises=F Damp=F DIIS: error= 1.02D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -613.041902194125 IErMin= 5 ErrMin= 1.02D-02 ErrMax= 1.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-02 BMatP= 4.76D-02 IDIUse=3 WtCom= 8.98D-01 WtEn= 1.02D-01 Coeff-Com: 0.281D-03 0.207D-01 0.329D+00-0.702D-01 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.348D+00 0.000D+00 0.652D+00 Coeff: 0.252D-03 0.186D-01 0.331D+00-0.630D-01 0.713D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=9.79D-02 DE=-2.67D-01 OVMax= 4.30D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-04 CP: 1.19D+00 8.18D-01 7.41D-01 3.08D-01 8.15D-01 E= -613.063696649485 Delta-E= -0.021794455361 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -613.063696649485 IErMin= 6 ErrMin= 4.47D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 2.92D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: -0.207D-02 0.115D-01 0.150D+00-0.562D-01 0.414D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.206D-02 0.114D-01 0.149D+00-0.559D-01 0.412D+00 0.485D+00 Gap= 0.206 Goal= None Shift= 0.000 RMSDP=7.22D-05 MaxDP=5.16D-03 DE=-2.18D-02 OVMax= 1.92D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.90D-05 CP: 1.19D+00 8.21D-01 7.39D-01 3.08D-01 8.27D-01 CP: 7.57D-01 E= -613.063772999600 Delta-E= -0.000076350115 Rises=F Damp=F DIIS: error= 1.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -613.063772999600 IErMin= 7 ErrMin= 1.71D-04 ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 Coeff-Com: -0.279D-03 0.116D-02 0.391D-01-0.168D-01 0.109D+00 0.210D+00 Coeff-Com: 0.659D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.154D-02 Coeff-En: 0.998D+00 Coeff: -0.278D-03 0.116D-02 0.390D-01-0.168D-01 0.108D+00 0.209D+00 Coeff: 0.659D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=5.39D-05 MaxDP=4.53D-03 DE=-7.64D-05 OVMax= 5.75D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.19D+00 8.22D-01 7.46D-01 3.05D-01 8.25D-01 CP: 7.18D-01 6.93D-01 E= -613.063780191807 Delta-E= -0.000007192207 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -613.063780191807 IErMin= 8 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.868D-03 0.104D-01-0.426D-02 0.248D-01 0.775D-01 Coeff-Com: 0.398D+00 0.494D+00 Coeff: 0.206D-03-0.868D-03 0.104D-01-0.426D-02 0.248D-01 0.775D-01 Coeff: 0.398D+00 0.494D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=1.74D-03 DE=-7.19D-06 OVMax= 3.99D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.00D-06 CP: 1.19D+00 8.21D-01 7.45D-01 3.06D-01 8.28D-01 CP: 7.28D-01 7.52D-01 6.54D-01 E= -613.063781424356 Delta-E= -0.000001232549 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -613.063781424356 IErMin= 9 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-03-0.579D-03 0.340D-02-0.134D-02 0.683D-02 0.290D-01 Coeff-Com: 0.181D+00 0.298D+00 0.484D+00 Coeff: 0.157D-03-0.579D-03 0.340D-02-0.134D-02 0.683D-02 0.290D-01 Coeff: 0.181D+00 0.298D+00 0.484D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.68D-06 MaxDP=4.44D-04 DE=-1.23D-06 OVMax= 9.32D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.33D-01 7.55D-01 6.47D-01 6.82D-01 E= -613.063781518899 Delta-E= -0.000000094543 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -613.063781518899 IErMin=10 ErrMin= 3.37D-06 ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-04-0.204D-03 0.187D-03-0.440D-04-0.357D-03 0.330D-02 Coeff-Com: 0.381D-01 0.877D-01 0.257D+00 0.614D+00 Coeff: 0.638D-04-0.204D-03 0.187D-03-0.440D-04-0.357D-03 0.330D-02 Coeff: 0.381D-01 0.877D-01 0.257D+00 0.614D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=1.02D-04 DE=-9.45D-08 OVMax= 1.40D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.32D-01 7.54D-01 6.57D-01 7.33D-01 7.14D-01 E= -613.063781525169 Delta-E= -0.000000006269 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -613.063781525169 IErMin=11 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 9.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.724D-04-0.838D-04 0.277D-04-0.509D-03 0.223D-03 Coeff-Com: 0.113D-01 0.331D-01 0.122D+00 0.366D+00 0.468D+00 Coeff: 0.259D-04-0.724D-04-0.838D-04 0.277D-04-0.509D-03 0.223D-03 Coeff: 0.113D-01 0.331D-01 0.122D+00 0.366D+00 0.468D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=1.43D-05 DE=-6.27D-09 OVMax= 1.23D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-07 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.32D-01 7.55D-01 6.58D-01 7.26D-01 7.23D-01 CP: 7.25D-01 E= -613.063781525901 Delta-E= -0.000000000732 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -613.063781525901 IErMin=12 ErrMin= 4.28D-07 ErrMax= 4.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-05-0.958D-05-0.845D-04 0.257D-04-0.254D-03-0.364D-03 Coeff-Com: 0.822D-03 0.557D-02 0.297D-01 0.117D+00 0.271D+00 0.576D+00 Coeff: 0.451D-05-0.958D-05-0.845D-04 0.257D-04-0.254D-03-0.364D-03 Coeff: 0.822D-03 0.557D-02 0.297D-01 0.117D+00 0.271D+00 0.576D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=5.95D-06 DE=-7.32D-10 OVMax= 4.58D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.32D-01 7.55D-01 6.58D-01 7.30D-01 7.49D-01 CP: 7.27D-01 7.02D-01 E= -613.063781526002 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -613.063781526002 IErMin=13 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 1.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.282D-06-0.846D-07-0.237D-04 0.732D-05-0.538D-04-0.119D-03 Coeff-Com: -0.279D-03 0.140D-03 0.437D-02 0.248D-01 0.785D-01 0.253D+00 Coeff-Com: 0.640D+00 Coeff: -0.282D-06-0.846D-07-0.237D-04 0.732D-05-0.538D-04-0.119D-03 Coeff: -0.279D-03 0.140D-03 0.437D-02 0.248D-01 0.785D-01 0.253D+00 Coeff: 0.640D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.64D-06 DE=-1.01D-10 OVMax= 6.54D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.32D-01 7.55D-01 6.58D-01 7.31D-01 7.48D-01 CP: 7.41D-01 7.48D-01 7.83D-01 E= -613.063781525996 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 3.13D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -613.063781526002 IErMin=14 ErrMin= 3.13D-08 ErrMax= 3.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-13 BMatP= 6.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-06 0.128D-05-0.232D-05 0.752D-06 0.336D-05-0.134D-04 Coeff-Com: -0.240D-03-0.654D-03-0.157D-02-0.245D-02 0.276D-02 0.565D-01 Coeff-Com: 0.336D+00 0.610D+00 Coeff: -0.794D-06 0.128D-05-0.232D-05 0.752D-06 0.336D-05-0.134D-04 Coeff: -0.240D-03-0.654D-03-0.157D-02-0.245D-02 0.276D-02 0.565D-01 Coeff: 0.336D+00 0.610D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=8.99D-07 DE= 5.46D-12 OVMax= 2.05D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 4.54D-09 CP: 1.19D+00 8.21D-01 7.45D-01 3.05D-01 8.27D-01 CP: 7.32D-01 7.55D-01 6.58D-01 7.31D-01 7.48D-01 CP: 7.41D-01 7.59D-01 8.30D-01 6.93D-01 E= -613.063781526010 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 6.74D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -613.063781526010 IErMin=15 ErrMin= 6.74D-09 ErrMax= 6.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-14 BMatP= 8.48D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-06 0.576D-06-0.116D-05 0.444D-06 0.241D-06-0.563D-05 Coeff-Com: -0.944D-04-0.287D-03-0.874D-03-0.242D-02-0.394D-02 0.880D-02 Coeff-Com: 0.988D-01 0.263D+00 0.637D+00 Coeff: -0.299D-06 0.576D-06-0.116D-05 0.444D-06 0.241D-06-0.563D-05 Coeff: -0.944D-04-0.287D-03-0.874D-03-0.242D-02-0.394D-02 0.880D-02 Coeff: 0.988D-01 0.263D+00 0.637D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.81D-09 MaxDP=3.27D-07 DE=-1.39D-11 OVMax= 8.50D-08 SCF Done: E(RB3LYP) = -613.063781526 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0038 KE= 6.107429657203D+02 PE=-2.965510230934D+03 EE= 9.760402472575D+02 Leave Link 502 at Mon Jun 9 12:27:25 2025, MaxMem= 262144000 cpu: 307.8 elap: 309.4 (Enter /gpfs01/software/gaussian_avx2/g16/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 348 NBasis= 348 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 348 NOA= 46 NOB= 46 NVA= 302 NVB= 302 **** Warning!!: The largest alpha MO coefficient is 0.89448543D+02 Leave Link 801 at Mon Jun 9 12:27:26 2025, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l1101.exe) Using compressed storage, NAtomX= 24. Will process 25 centers per pass. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 1101 at Mon Jun 9 12:27:33 2025, MaxMem= 262144000 cpu: 7.4 elap: 7.4 (Enter /gpfs01/software/gaussian_avx2/g16/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Mon Jun 9 12:27:35 2025, MaxMem= 262144000 cpu: 1.3 elap: 1.3 (Enter /gpfs01/software/gaussian_avx2/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 24. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 262142136. G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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. Leave Link 1110 at Mon Jun 9 12:34:26 2025, MaxMem= 262144000 cpu: 409.2 elap: 411.5 (Enter /gpfs01/software/gaussian_avx2/g16/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 262144000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 88.77% of shell-pairs survive, threshold= 0.20 IRatSp=89. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.85D-14 1.33D-09 XBig12= 9.60D+01 3.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.85D-14 1.33D-09 XBig12= 2.27D+01 9.81D-01. 72 vectors produced by pass 2 Test12= 1.85D-14 1.33D-09 XBig12= 2.56D-01 4.79D-02. 72 vectors produced by pass 3 Test12= 1.85D-14 1.33D-09 XBig12= 1.18D-03 3.51D-03. 72 vectors produced by pass 4 Test12= 1.85D-14 1.33D-09 XBig12= 2.44D-06 1.42D-04. 64 vectors produced by pass 5 Test12= 1.85D-14 1.33D-09 XBig12= 3.11D-09 3.61D-06. 16 vectors produced by pass 6 Test12= 1.85D-14 1.33D-09 XBig12= 3.25D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 1.85D-14 1.33D-09 XBig12= 4.43D-15 9.27D-09. 3 vectors produced by pass 8 Test12= 1.85D-14 1.33D-09 XBig12= 6.95D-16 3.33D-09. 2 vectors produced by pass 9 Test12= 1.85D-14 1.33D-09 XBig12= 3.69D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.31 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. Leave Link 1002 at Mon Jun 9 12:49:14 2025, MaxMem= 262144000 cpu: 883.3 elap: 887.7 (Enter /gpfs01/software/gaussian_avx2/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21150 -19.21083 -19.16322 -19.14011 -10.30532 Alpha occ. eigenvalues -- -10.30208 -10.28425 -10.20604 -10.18545 -10.18297 Alpha occ. eigenvalues -- -10.18016 -10.17063 -1.19055 -1.07633 -1.05233 Alpha occ. eigenvalues -- -0.96821 -0.82447 -0.77369 -0.76064 -0.70908 Alpha occ. eigenvalues -- -0.69492 -0.65975 -0.58136 -0.56776 -0.54454 Alpha occ. eigenvalues -- -0.51677 -0.49883 -0.49685 -0.46775 -0.46726 Alpha occ. eigenvalues -- -0.45489 -0.44308 -0.43188 -0.42690 -0.42441 Alpha occ. eigenvalues -- -0.40688 -0.39605 -0.38914 -0.38403 -0.38277 Alpha occ. eigenvalues -- -0.37773 -0.35709 -0.31486 -0.29332 -0.28022 Alpha occ. eigenvalues -- -0.26717 Alpha virt. eigenvalues -- -0.06045 -0.02374 -0.01379 -0.00841 0.00121 Alpha virt. eigenvalues -- 0.00829 0.01545 0.02118 0.03337 0.03706 Alpha virt. eigenvalues -- 0.04034 0.04557 0.04814 0.05892 0.06159 Alpha virt. eigenvalues -- 0.06695 0.07319 0.07686 0.08155 0.09018 Alpha virt. eigenvalues -- 0.09304 0.10251 0.10550 0.10860 0.11501 Alpha virt. eigenvalues -- 0.11690 0.12399 0.12570 0.12755 0.12995 Alpha virt. eigenvalues -- 0.13533 0.13874 0.14041 0.14243 0.14461 Alpha virt. eigenvalues -- 0.14994 0.15370 0.15869 0.16341 0.16606 Alpha virt. eigenvalues -- 0.16787 0.17175 0.17749 0.18126 0.18772 Alpha virt. eigenvalues -- 0.19347 0.19684 0.19854 0.20212 0.20738 Alpha virt. eigenvalues -- 0.21621 0.21852 0.22711 0.23378 0.24086 Alpha virt. eigenvalues -- 0.24341 0.25127 0.25964 0.26788 0.27795 Alpha virt. eigenvalues -- 0.28445 0.28660 0.29678 0.30083 0.30581 Alpha virt. eigenvalues -- 0.30970 0.31830 0.32804 0.33371 0.33419 Alpha virt. eigenvalues -- 0.34872 0.35345 0.35673 0.36310 0.36684 Alpha virt. eigenvalues -- 0.36951 0.38208 0.38872 0.39326 0.40284 Alpha virt. eigenvalues -- 0.41317 0.42092 0.43742 0.44210 0.44930 Alpha virt. eigenvalues -- 0.46774 0.48143 0.48549 0.50420 0.52298 Alpha virt. eigenvalues -- 0.53058 0.54666 0.55253 0.56566 0.57150 Alpha virt. eigenvalues -- 0.58143 0.59825 0.60136 0.60897 0.62121 Alpha virt. eigenvalues -- 0.62888 0.64119 0.64911 0.65877 0.66599 Alpha virt. eigenvalues -- 0.67055 0.67975 0.68929 0.69393 0.70725 Alpha virt. eigenvalues -- 0.71340 0.71870 0.73106 0.74292 0.74966 Alpha virt. eigenvalues -- 0.76356 0.77245 0.77721 0.79153 0.81048 Alpha virt. eigenvalues -- 0.83356 0.88018 0.88867 0.92252 0.93284 Alpha virt. eigenvalues -- 0.93633 0.94947 0.98153 1.00881 1.01785 Alpha virt. eigenvalues -- 1.04011 1.04773 1.09692 1.11498 1.13914 Alpha virt. eigenvalues -- 1.16456 1.16944 1.18628 1.18947 1.20839 Alpha virt. eigenvalues -- 1.22515 1.23612 1.24232 1.26499 1.27711 Alpha virt. eigenvalues -- 1.29518 1.30528 1.32816 1.36409 1.40907 Alpha virt. eigenvalues -- 1.42151 1.43415 1.44593 1.44787 1.45883 Alpha virt. eigenvalues -- 1.46852 1.48664 1.49299 1.50503 1.51146 Alpha virt. eigenvalues -- 1.52413 1.53872 1.55492 1.57215 1.57577 Alpha virt. eigenvalues -- 1.58747 1.60439 1.61912 1.62364 1.63416 Alpha virt. eigenvalues -- 1.65004 1.65727 1.65890 1.67844 1.69587 Alpha virt. eigenvalues -- 1.71138 1.73551 1.74278 1.76073 1.77687 Alpha virt. eigenvalues -- 1.78706 1.80391 1.81558 1.83640 1.86741 Alpha virt. eigenvalues -- 1.87980 1.89747 1.90952 1.92251 1.93194 Alpha virt. eigenvalues -- 1.94770 1.96911 1.99402 2.01434 2.03549 Alpha virt. eigenvalues -- 2.03811 2.09203 2.11840 2.14200 2.16191 Alpha virt. eigenvalues -- 2.16544 2.21515 2.24793 2.26309 2.29017 Alpha virt. eigenvalues -- 2.31016 2.35768 2.40167 2.41738 2.45313 Alpha virt. eigenvalues -- 2.46826 2.47145 2.49025 2.49825 2.51698 Alpha virt. eigenvalues -- 2.52236 2.54029 2.54958 2.55305 2.56829 Alpha virt. eigenvalues -- 2.58121 2.58518 2.61412 2.63283 2.63902 Alpha virt. eigenvalues -- 2.65004 2.68873 2.69554 2.69857 2.71260 Alpha virt. eigenvalues -- 2.72084 2.75159 2.76164 2.79037 2.82334 Alpha virt. eigenvalues -- 2.82974 2.85896 2.90312 2.92998 2.93917 Alpha virt. eigenvalues -- 2.94218 2.96021 2.97427 2.99817 3.03316 Alpha virt. eigenvalues -- 3.03850 3.04783 3.09200 3.10572 3.13638 Alpha virt. eigenvalues -- 3.17260 3.20779 3.24890 3.26350 3.34467 Alpha virt. eigenvalues -- 3.34848 3.36646 3.39186 3.46868 3.50872 Alpha virt. eigenvalues -- 3.67133 3.72651 3.75641 3.77590 3.78278 Alpha virt. eigenvalues -- 3.79073 3.80746 3.83922 3.84438 3.87468 Alpha virt. eigenvalues -- 3.97602 4.01711 4.06718 4.14154 4.21484 Alpha virt. eigenvalues -- 4.24708 4.29071 4.33763 4.94974 5.04767 Alpha virt. eigenvalues -- 5.06292 5.10231 5.19313 5.21854 5.40784 Alpha virt. eigenvalues -- 5.44518 5.47879 5.58044 5.71351 5.73235 Alpha virt. eigenvalues -- 23.67087 23.69686 23.77454 23.83640 23.95691 Alpha virt. eigenvalues -- 23.96247 23.98226 24.25562 49.87765 49.88443 Alpha virt. eigenvalues -- 49.96888 49.98072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.857583 -0.867357 0.462503 0.442400 -0.083936 -0.166694 2 C -0.867357 15.944013 0.072800 -0.061612 0.199838 -2.846376 3 H 0.462503 0.072800 0.710536 -0.029849 -0.014536 -0.049380 4 O 0.442400 -0.061612 -0.029849 7.808798 0.118161 0.092844 5 O -0.083936 0.199838 -0.014536 0.118161 7.796524 -0.007598 6 C -0.166694 -2.846376 -0.049380 0.092844 -0.007598 10.004864 7 O 0.320502 0.325673 -0.111512 -0.074805 -0.046584 -0.007623 8 C 0.938233 -3.505126 -0.042090 -0.082724 -0.086043 -2.438839 9 H 0.011070 -0.048369 0.000829 0.001042 0.011307 0.021484 10 H 0.008887 -0.075550 -0.001874 0.001063 -0.011966 0.001347 11 H 0.042715 -0.135639 0.003114 0.006801 -0.006776 -0.058829 12 O -0.036322 0.042139 0.001397 -0.001419 -0.008524 0.208413 13 C -0.220106 -0.470699 0.072347 -0.014459 0.007742 -0.198386 14 H -0.033504 0.047940 -0.018640 -0.000307 -0.008705 -0.062600 15 H 0.000457 -0.058431 0.007929 0.000796 0.000639 0.040593 16 H 0.012627 -0.106681 0.002379 0.002249 0.012617 0.071463 17 C -4.003115 -1.243504 -0.242651 -0.185838 0.080072 1.018204 18 C 0.863834 -0.047636 0.159431 0.023605 -0.019237 -0.266751 19 H 0.177205 0.014229 0.004652 0.000864 -0.000040 -0.008424 20 H -0.078563 -0.042926 0.000430 0.000162 -0.004012 0.018753 21 C -0.872872 -0.235481 -0.176949 0.018652 -0.003978 0.213326 22 H 0.001427 0.015221 -0.003606 -0.004328 0.000202 0.002489 23 H -0.033161 -0.022602 0.006743 0.003658 -0.000027 0.001469 24 H -0.076728 -0.010952 -0.005124 -0.001286 0.000240 0.010323 7 8 9 10 11 12 1 C 0.320502 0.938233 0.011070 0.008887 0.042715 -0.036322 2 C 0.325673 -3.505126 -0.048369 -0.075550 -0.135639 0.042139 3 H -0.111512 -0.042090 0.000829 -0.001874 0.003114 0.001397 4 O -0.074805 -0.082724 0.001042 0.001063 0.006801 -0.001419 5 O -0.046584 -0.086043 0.011307 -0.011966 -0.006776 -0.008524 6 C -0.007623 -2.438839 0.021484 0.001347 -0.058829 0.208413 7 O 8.030022 -0.308650 -0.008693 0.014429 -0.012430 -0.012053 8 C -0.308650 11.803589 0.363777 0.409253 0.573954 0.112206 9 H -0.008693 0.363777 0.523380 -0.023628 -0.025093 -0.014200 10 H 0.014429 0.409253 -0.023628 0.522294 -0.031583 -0.011450 11 H -0.012430 0.573954 -0.025093 -0.031583 0.536234 0.004482 12 O -0.012053 0.112206 -0.014200 -0.011450 0.004482 8.018111 13 C 0.025952 -1.016907 -0.012797 -0.008402 -0.003213 -0.056010 14 H 0.010785 0.036786 -0.000640 0.000172 0.000466 0.005833 15 H -0.003357 -0.041722 0.000247 -0.000387 -0.000244 -0.019519 16 H -0.006460 0.008647 0.000750 0.000695 -0.000627 -0.001278 17 C -0.124070 -0.839041 0.004775 0.010149 -0.065737 -0.013590 18 C -0.050169 0.463306 0.002358 0.002143 0.021075 0.002275 19 H -0.004756 0.009899 -0.000005 -0.000188 0.001451 0.000029 20 H -0.001060 -0.013393 0.000643 0.000487 -0.003863 -0.000203 21 C -0.015195 -0.119656 -0.002345 0.001362 -0.009706 -0.002952 22 H 0.016604 -0.013455 -0.000735 -0.000182 0.000104 0.000090 23 H -0.009780 0.005041 0.000274 0.000120 -0.000196 -0.000110 24 H 0.001731 -0.010663 -0.000144 0.000097 -0.000778 -0.000062 13 14 15 16 17 18 1 C -0.220106 -0.033504 0.000457 0.012627 -4.003115 0.863834 2 C -0.470699 0.047940 -0.058431 -0.106681 -1.243504 -0.047636 3 H 0.072347 -0.018640 0.007929 0.002379 -0.242651 0.159431 4 O -0.014459 -0.000307 0.000796 0.002249 -0.185838 0.023605 5 O 0.007742 -0.008705 0.000639 0.012617 0.080072 -0.019237 6 C -0.198386 -0.062600 0.040593 0.071463 1.018204 -0.266751 7 O 0.025952 0.010785 -0.003357 -0.006460 -0.124070 -0.050169 8 C -1.016907 0.036786 -0.041722 0.008647 -0.839041 0.463306 9 H -0.012797 -0.000640 0.000247 0.000750 0.004775 0.002358 10 H -0.008402 0.000172 -0.000387 0.000695 0.010149 0.002143 11 H -0.003213 0.000466 -0.000244 -0.000627 -0.065737 0.021075 12 O -0.056010 0.005833 -0.019519 -0.001278 -0.013590 0.002275 13 C 7.338777 0.340081 0.410302 0.347586 -0.028836 -0.024361 14 H 0.340081 0.555420 -0.027690 -0.058708 0.021197 0.008528 15 H 0.410302 -0.027690 0.492346 -0.009496 0.003210 -0.001370 16 H 0.347586 -0.058708 -0.009496 0.518997 0.015103 -0.004894 17 C -0.028836 0.021197 0.003210 0.015103 11.773220 -1.954888 18 C -0.024361 0.008528 -0.001370 -0.004894 -1.954888 7.514430 19 H -0.000272 0.000003 -0.000038 -0.000125 -0.166423 0.374626 20 H 0.000447 -0.000421 0.000140 0.000558 0.081513 0.360369 21 C -0.022033 0.000011 0.000060 0.002771 0.952027 -0.924882 22 H 0.002314 -0.000244 -0.000048 -0.000274 -0.028897 -0.081321 23 H -0.004342 -0.000077 -0.000006 0.000313 0.037346 0.060548 24 H 0.001060 0.000198 0.000062 0.000072 0.044894 -0.018567 19 20 21 22 23 24 1 C 0.177205 -0.078563 -0.872872 0.001427 -0.033161 -0.076728 2 C 0.014229 -0.042926 -0.235481 0.015221 -0.022602 -0.010952 3 H 0.004652 0.000430 -0.176949 -0.003606 0.006743 -0.005124 4 O 0.000864 0.000162 0.018652 -0.004328 0.003658 -0.001286 5 O -0.000040 -0.004012 -0.003978 0.000202 -0.000027 0.000240 6 C -0.008424 0.018753 0.213326 0.002489 0.001469 0.010323 7 O -0.004756 -0.001060 -0.015195 0.016604 -0.009780 0.001731 8 C 0.009899 -0.013393 -0.119656 -0.013455 0.005041 -0.010663 9 H -0.000005 0.000643 -0.002345 -0.000735 0.000274 -0.000144 10 H -0.000188 0.000487 0.001362 -0.000182 0.000120 0.000097 11 H 0.001451 -0.003863 -0.009706 0.000104 -0.000196 -0.000778 12 O 0.000029 -0.000203 -0.002952 0.000090 -0.000110 -0.000062 13 C -0.000272 0.000447 -0.022033 0.002314 -0.004342 0.001060 14 H 0.000003 -0.000421 0.000011 -0.000244 -0.000077 0.000198 15 H -0.000038 0.000140 0.000060 -0.000048 -0.000006 0.000062 16 H -0.000125 0.000558 0.002771 -0.000274 0.000313 0.000072 17 C -0.166423 0.081513 0.952027 -0.028897 0.037346 0.044894 18 C 0.374626 0.360369 -0.924882 -0.081321 0.060548 -0.018567 19 H 0.557200 -0.037576 -0.040781 0.002067 0.000109 -0.004724 20 H -0.037576 0.503533 0.018736 -0.002889 -0.000271 0.002892 21 C -0.040781 0.018736 6.619943 0.453104 0.301953 0.396672 22 H 0.002067 -0.002889 0.453104 0.551077 -0.065380 -0.021428 23 H 0.000109 -0.000271 0.301953 -0.065380 0.583771 -0.015269 24 H -0.004724 0.002892 0.396672 -0.021428 -0.015269 0.545999 Mulliken charges: 1 1 C -0.667085 2 C -0.882910 3 H 0.191123 4 O -0.064468 5 O 0.074622 6 C 0.405928 7 O 0.051497 8 C -0.206382 9 H 0.194715 10 H 0.192711 11 H 0.164322 12 O -0.217282 13 C -0.465785 14 H 0.184117 15 H 0.205526 16 H 0.191717 17 C 0.854882 18 C -0.462451 19 H 0.121020 20 H 0.196516 21 C -0.551788 22 H 0.178090 23 H 0.149878 24 H 0.161486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.475962 2 C -0.882910 4 O -0.064468 5 O 0.074622 6 C 0.405928 7 O 0.051497 8 C 0.345366 12 O -0.217282 13 C 0.115575 17 C 0.854882 18 C -0.144915 21 C -0.062334 APT charges: 1 1 C 0.752582 2 C 0.660413 3 H -0.076759 4 O -0.360683 5 O -0.338259 6 C 0.791563 7 O -0.755202 8 C -0.071609 9 H 0.024686 10 H 0.022012 11 H 0.019388 12 O -0.686253 13 C -0.148480 14 H 0.040967 15 H 0.018872 16 H 0.051738 17 C 0.062373 18 C -0.146062 19 H 0.035164 20 H 0.071570 21 C 0.021217 22 H 0.018970 23 H -0.003345 24 H -0.004864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.675824 2 C 0.660413 4 O -0.360683 5 O -0.338259 6 C 0.791563 7 O -0.755202 8 C -0.005523 12 O -0.686253 13 C -0.036902 17 C 0.062373 18 C -0.039329 21 C 0.031979 Electronic spatial extent (au): = 2188.5164 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4652 Y= 1.7010 Z= 0.2550 Tot= 3.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.2006 YY= -68.5439 ZZ= -75.2763 XY= -0.3145 XZ= -5.5069 YZ= 3.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1937 YY= 4.4630 ZZ= -2.2693 XY= -0.3145 XZ= -5.5069 YZ= 3.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.3661 YYY= -1.8492 ZZZ= -0.0182 XYY= -6.0742 XXY= 2.4960 XXZ= 11.6992 XZZ= -4.0795 YZZ= 2.7749 YYZ= 0.4601 XYZ= -4.7503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2066.6848 YYYY= -560.2847 ZZZZ= -355.2023 XXXY= -20.4697 XXXZ= -89.5458 YYYX= -4.6628 YYYZ= -4.1969 ZZZX= 3.4730 ZZZY= -2.7419 XXYY= -400.2624 XXZZ= -410.2951 YYZZ= -157.4127 XXYZ= -3.5355 YYXZ= 5.3837 ZZXY= 1.9334 N-N= 7.656632364299D+02 E-N=-2.965510232188D+03 KE= 6.107429657203D+02 Exact polarizability: 132.764 -5.505 105.483 4.251 2.189 89.668 Approx polarizability: 175.204 -9.779 151.935 12.175 -2.550 136.329 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Jun 9 12:49:19 2025, MaxMem= 262144000 cpu: 4.7 elap: 4.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral second derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 2nd derivatives to the Hessian. Leave Link 701 at Mon Jun 9 12:49:22 2025, MaxMem= 262144000 cpu: 3.3 elap: 3.3 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Jun 9 12:49:23 2025, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral second derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Mon Jun 9 13:02:15 2025, MaxMem= 262144000 cpu: 768.5 elap: 772.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 9.69867344D-01 6.69243418D-01 1.00330524D-01 Polarizability= 1.32764430D+02-5.50547753D+00 1.05483029D+02 4.25113714D+00 2.18930474D+00 8.96679971D+01 Full mass-weighted force constant matrix: Low frequencies --- -3.4649 0.0002 0.0005 0.0007 3.0483 5.6679 Low frequencies --- 30.0659 37.5142 58.7977 Diagonal vibrational polarizability: 38.6107010 67.3756689 90.4207722 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 30.0595 37.4921 58.7943 Red. masses -- 3.2961 3.3485 3.8005 Frc consts -- 0.0018 0.0028 0.0077 IR Inten -- 5.4574 0.0346 0.2318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.02 -0.04 -0.01 0.04 0.02 0.06 2 6 0.00 0.01 -0.03 -0.02 -0.02 -0.04 0.03 0.09 -0.01 3 1 -0.02 -0.03 0.03 -0.08 -0.07 0.01 0.14 -0.01 0.12 4 8 -0.01 -0.03 -0.02 -0.00 -0.07 -0.05 -0.01 -0.01 -0.01 5 8 -0.01 -0.03 -0.04 -0.00 -0.08 -0.05 -0.01 0.01 -0.02 6 6 -0.01 -0.01 0.01 0.02 0.03 0.02 -0.04 -0.02 0.01 7 8 0.01 0.01 0.00 0.01 -0.06 -0.04 -0.01 0.19 0.12 8 6 0.00 0.03 -0.07 -0.09 0.01 -0.07 0.16 0.15 -0.10 9 1 0.02 0.06 -0.06 -0.09 0.04 -0.06 0.18 0.22 -0.08 10 1 -0.01 0.04 -0.10 -0.11 0.04 -0.07 0.19 0.07 -0.19 11 1 -0.00 0.02 -0.07 -0.11 -0.03 -0.10 0.19 0.21 -0.11 12 8 -0.11 -0.15 0.21 -0.02 0.08 0.06 -0.03 -0.11 0.04 13 6 0.10 0.14 -0.19 0.11 0.03 0.03 -0.13 -0.03 0.02 14 1 -0.06 0.20 -0.56 0.11 0.00 -0.02 -0.22 0.07 -0.03 15 1 0.01 0.01 -0.01 0.12 0.05 0.08 -0.20 -0.14 0.09 16 1 0.46 0.34 -0.19 0.16 0.02 0.02 -0.02 -0.02 0.01 17 6 0.00 0.00 0.03 0.00 0.03 0.04 0.01 -0.07 -0.01 18 6 -0.01 -0.01 -0.02 0.12 0.16 0.25 0.00 -0.06 0.09 19 1 -0.00 -0.00 -0.00 0.15 0.22 0.31 -0.01 -0.12 0.04 20 1 -0.03 -0.04 -0.07 0.21 0.21 0.37 0.02 0.01 0.21 21 6 0.03 0.05 0.11 -0.11 -0.04 -0.13 -0.00 -0.17 -0.18 22 1 0.04 0.11 0.11 -0.07 -0.27 -0.20 -0.03 -0.28 -0.18 23 1 0.04 0.01 0.16 -0.28 0.06 -0.28 0.02 -0.08 -0.29 24 1 0.03 0.05 0.12 -0.07 0.04 -0.04 -0.01 -0.22 -0.19 4 5 6 A A A Frequencies -- 111.0440 131.5528 167.9674 Red. masses -- 1.6075 1.9960 3.2331 Frc consts -- 0.0117 0.0204 0.0537 IR Inten -- 0.0840 0.5368 2.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.05 -0.01 0.05 -0.08 -0.06 0.11 0.05 2 6 0.00 -0.02 0.04 -0.01 -0.00 -0.03 0.03 -0.06 -0.05 3 1 0.01 -0.04 0.07 -0.03 0.09 -0.13 -0.10 0.17 -0.04 4 8 0.00 -0.04 0.02 0.01 0.08 -0.02 -0.02 0.15 0.15 5 8 -0.00 -0.03 0.03 0.02 0.02 -0.03 -0.03 -0.08 -0.04 6 6 0.02 0.01 -0.01 -0.03 -0.02 0.02 0.06 -0.03 -0.01 7 8 -0.01 0.00 0.06 -0.01 -0.02 -0.08 0.01 -0.03 -0.00 8 6 0.02 -0.01 0.03 -0.05 -0.02 -0.01 0.07 -0.01 -0.12 9 1 0.03 -0.01 0.03 -0.11 -0.04 -0.01 0.14 0.05 -0.11 10 1 0.02 -0.02 0.02 -0.03 -0.02 0.05 0.06 -0.03 -0.21 11 1 0.02 -0.01 0.04 -0.04 -0.01 -0.05 0.07 -0.02 -0.10 12 8 0.06 0.06 -0.10 -0.03 0.01 0.01 0.01 0.04 0.03 13 6 0.01 0.02 -0.02 -0.04 -0.08 0.10 0.19 -0.06 0.03 14 1 -0.29 0.26 -0.43 -0.30 0.16 -0.19 0.23 -0.12 0.04 15 1 -0.18 -0.25 0.34 -0.21 -0.31 0.45 0.23 0.03 0.07 16 1 0.57 0.11 -0.07 0.43 -0.08 0.03 0.17 -0.11 0.02 17 6 -0.02 -0.00 -0.00 0.02 0.01 -0.00 -0.07 0.04 0.03 18 6 0.00 0.01 -0.06 -0.03 -0.02 0.09 -0.15 -0.02 -0.00 19 1 -0.02 0.03 -0.11 0.01 -0.06 0.18 -0.18 -0.13 -0.09 20 1 0.05 0.00 -0.05 -0.10 0.01 0.08 -0.19 0.02 0.05 21 6 -0.09 0.01 -0.02 0.15 -0.02 0.02 -0.05 -0.02 -0.06 22 1 -0.14 -0.01 0.01 0.24 0.02 -0.04 -0.27 0.12 0.14 23 1 -0.09 0.01 -0.02 0.16 -0.01 0.01 0.31 -0.02 -0.03 24 1 -0.11 0.04 -0.07 0.18 -0.09 0.11 -0.17 -0.22 -0.36 7 8 9 A A A Frequencies -- 184.3249 226.4906 251.5005 Red. masses -- 1.1379 1.0580 3.6621 Frc consts -- 0.0228 0.0320 0.1365 IR Inten -- 1.1188 0.0468 7.6680 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.05 -0.01 -0.06 2 6 -0.01 0.01 0.00 0.00 0.01 -0.01 -0.03 -0.01 -0.00 3 1 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.09 0.04 4 8 0.01 -0.03 -0.03 -0.01 -0.00 0.00 -0.04 -0.08 -0.17 5 8 0.01 0.01 0.00 -0.01 0.03 -0.00 -0.02 0.05 0.00 6 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 7 8 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.12 0.13 0.02 8 6 -0.03 0.00 0.02 0.01 -0.01 0.01 0.22 -0.12 0.12 9 1 -0.05 -0.01 0.02 0.60 -0.00 -0.07 0.27 -0.29 0.06 10 1 -0.02 0.01 0.04 -0.31 0.28 -0.36 0.30 -0.23 0.14 11 1 -0.03 -0.00 0.00 -0.20 -0.29 0.44 0.31 0.05 0.30 12 8 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.06 0.07 0.01 13 6 -0.04 0.01 -0.01 -0.01 -0.01 0.02 0.17 -0.04 0.02 14 1 -0.05 0.02 -0.01 -0.03 0.01 0.02 0.24 -0.15 -0.01 15 1 -0.05 -0.01 -0.02 -0.03 -0.03 0.06 0.24 0.09 0.08 16 1 -0.04 0.02 -0.00 0.02 -0.03 0.01 0.18 -0.08 0.00 17 6 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.00 -0.04 18 6 0.05 0.03 0.04 0.02 0.00 -0.01 -0.06 0.01 0.07 19 1 0.05 0.04 0.05 0.02 0.01 -0.01 -0.02 0.00 0.17 20 1 0.08 0.04 0.08 0.03 -0.00 -0.01 -0.10 0.03 0.07 21 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.02 22 1 -0.33 0.32 0.33 -0.02 0.01 0.01 0.05 0.10 0.01 23 1 0.55 -0.08 0.18 -0.00 -0.00 0.01 0.05 -0.02 0.07 24 1 -0.18 -0.23 -0.46 -0.01 0.01 -0.01 0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 257.8142 321.2090 351.8126 Red. masses -- 3.9761 4.1204 3.2297 Frc consts -- 0.1557 0.2505 0.2355 IR Inten -- 0.8001 4.3208 0.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.00 0.01 -0.03 -0.03 -0.02 -0.02 -0.06 2 6 0.04 0.08 -0.11 -0.08 -0.07 0.04 -0.01 -0.04 0.02 3 1 0.03 -0.01 -0.07 0.17 0.07 -0.12 -0.08 0.01 -0.11 4 8 -0.11 0.02 0.06 -0.05 0.08 0.16 0.04 0.00 0.01 5 8 -0.10 0.22 -0.05 -0.09 -0.05 0.04 0.04 -0.07 0.01 6 6 0.02 0.03 -0.06 -0.11 -0.03 -0.01 -0.02 0.06 0.07 7 8 0.13 -0.04 -0.10 -0.11 -0.01 0.08 0.03 -0.15 -0.09 8 6 0.09 -0.02 0.01 0.05 -0.01 -0.07 0.21 -0.03 -0.04 9 1 -0.15 -0.14 -0.00 0.07 0.10 -0.04 0.28 0.00 -0.04 10 1 0.25 -0.15 0.22 0.10 -0.13 -0.18 0.32 -0.25 -0.16 11 1 0.21 0.15 -0.10 0.11 0.07 -0.10 0.34 0.18 0.03 12 8 -0.06 -0.02 0.07 -0.13 0.09 -0.03 -0.04 0.14 0.06 13 6 0.02 -0.08 0.09 0.03 -0.02 -0.03 -0.17 0.14 0.01 14 1 -0.05 0.03 0.10 0.09 -0.13 -0.09 -0.25 0.25 0.02 15 1 -0.03 -0.14 0.28 0.09 0.08 -0.00 -0.25 -0.02 -0.15 16 1 0.16 -0.23 0.02 0.05 -0.01 -0.03 -0.25 0.28 0.07 17 6 0.04 -0.09 0.04 0.05 -0.07 -0.10 -0.01 -0.01 -0.01 18 6 0.12 -0.04 -0.05 0.26 0.08 -0.08 -0.04 -0.02 0.02 19 1 0.09 0.05 -0.11 0.27 0.34 -0.07 -0.02 -0.05 0.07 20 1 0.21 -0.08 -0.06 0.47 -0.00 -0.09 -0.09 -0.00 0.02 21 6 -0.17 -0.01 0.06 0.13 -0.02 0.00 -0.03 0.01 0.01 22 1 -0.29 -0.07 0.14 0.22 0.10 -0.05 -0.04 0.02 0.02 23 1 -0.25 -0.06 0.12 0.13 -0.07 0.07 -0.04 -0.01 0.03 24 1 -0.20 0.16 -0.04 0.16 -0.05 0.09 -0.03 0.04 -0.01 13 14 15 A A A Frequencies -- 362.8718 394.7782 431.4193 Red. masses -- 3.1223 3.9713 5.5642 Frc consts -- 0.2422 0.3647 0.6102 IR Inten -- 0.3929 0.8872 1.5208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.14 -0.06 -0.07 0.01 -0.09 -0.01 -0.06 2 6 0.02 0.03 -0.08 -0.05 -0.02 0.10 -0.00 0.02 -0.05 3 1 -0.14 -0.06 0.21 -0.18 -0.15 0.07 0.01 0.03 -0.09 4 8 -0.05 -0.08 0.00 -0.08 -0.14 -0.02 -0.17 0.03 0.03 5 8 -0.06 -0.07 -0.08 -0.07 0.19 0.14 -0.16 -0.09 -0.10 6 6 -0.01 0.05 -0.06 0.01 -0.03 0.04 0.23 0.06 0.08 7 8 0.09 -0.01 0.03 0.03 -0.16 -0.04 -0.08 0.06 -0.02 8 6 0.01 -0.10 0.07 0.05 0.12 -0.07 0.01 -0.05 0.02 9 1 -0.05 -0.34 0.01 0.08 0.43 0.02 0.02 -0.22 -0.03 10 1 0.03 -0.04 0.27 0.10 -0.06 -0.31 0.03 -0.04 0.12 11 1 0.01 -0.08 0.18 0.13 0.22 -0.23 0.02 -0.01 0.15 12 8 -0.08 0.05 0.04 0.07 -0.07 -0.02 0.30 -0.12 0.08 13 6 -0.05 0.01 0.01 0.05 -0.02 0.02 -0.03 0.13 0.09 14 1 -0.09 0.08 0.08 0.07 -0.06 -0.04 -0.15 0.33 0.19 15 1 -0.09 -0.05 0.04 0.07 0.02 0.06 -0.15 -0.10 -0.08 16 1 -0.06 -0.07 -0.02 0.11 0.00 0.02 -0.14 0.20 0.13 17 6 0.03 0.14 0.14 -0.06 0.10 0.01 -0.10 -0.06 -0.11 18 6 -0.00 0.08 -0.11 -0.07 0.10 -0.04 0.06 0.08 -0.03 19 1 -0.08 0.08 -0.30 -0.08 0.10 -0.05 0.07 0.28 -0.00 20 1 0.07 0.02 -0.15 -0.06 0.08 -0.06 0.23 0.04 0.01 21 6 0.13 -0.02 -0.09 0.12 0.03 -0.07 0.05 -0.03 0.01 22 1 0.16 -0.14 -0.13 0.21 0.06 -0.14 0.19 0.15 -0.06 23 1 0.28 0.16 -0.32 0.25 0.11 -0.17 0.09 -0.10 0.11 24 1 0.12 -0.27 -0.08 0.13 -0.21 0.01 0.09 -0.12 0.14 16 17 18 A A A Frequencies -- 481.6747 531.7838 558.7682 Red. masses -- 3.2550 3.8771 2.9780 Frc consts -- 0.4449 0.6460 0.5478 IR Inten -- 5.2318 25.5180 1.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.00 0.03 -0.01 0.05 0.05 -0.01 -0.05 2 6 -0.04 -0.03 0.03 0.06 -0.16 -0.05 -0.06 -0.02 0.02 3 1 -0.22 0.10 -0.05 0.06 -0.04 0.10 0.06 0.01 -0.07 4 8 0.02 0.08 -0.13 -0.01 -0.03 -0.01 -0.09 0.01 -0.00 5 8 0.06 0.03 0.02 0.01 0.20 0.01 -0.11 -0.03 -0.03 6 6 -0.02 -0.05 0.09 0.12 -0.11 0.06 -0.05 -0.05 0.11 7 8 -0.08 0.02 -0.09 -0.05 0.08 0.09 -0.03 0.01 -0.00 8 6 0.01 0.00 -0.01 -0.05 -0.20 -0.17 -0.00 -0.02 -0.00 9 1 0.05 0.08 0.00 -0.12 -0.06 -0.12 0.03 -0.03 -0.01 10 1 0.02 -0.05 -0.11 -0.13 -0.10 -0.18 0.03 -0.08 -0.04 11 1 0.03 0.04 -0.02 -0.13 -0.36 -0.34 0.03 0.04 0.05 12 8 0.05 0.00 -0.02 0.02 0.14 0.09 0.05 -0.03 -0.04 13 6 0.01 0.01 0.01 -0.05 -0.04 -0.05 0.01 0.04 0.05 14 1 0.03 -0.06 -0.11 -0.18 0.12 -0.06 0.06 -0.10 -0.14 15 1 0.04 0.05 -0.08 -0.17 -0.30 -0.36 0.07 0.13 -0.03 16 1 0.00 0.18 0.06 -0.19 0.24 0.05 0.03 0.24 0.10 17 6 -0.00 -0.01 0.25 0.01 0.01 0.00 0.24 0.08 0.09 18 6 0.09 0.00 -0.08 -0.01 -0.00 0.01 0.05 -0.11 0.01 19 1 0.01 0.29 -0.28 -0.01 -0.05 0.00 0.12 -0.36 0.20 20 1 0.35 -0.21 -0.26 -0.04 0.02 0.02 -0.32 -0.11 -0.19 21 6 -0.04 -0.16 0.09 0.01 0.02 -0.01 0.02 0.13 -0.07 22 1 -0.12 -0.37 0.11 0.00 0.01 -0.01 -0.21 -0.17 0.06 23 1 0.03 -0.01 -0.13 0.00 0.02 -0.02 -0.05 0.22 -0.21 24 1 -0.08 -0.27 -0.01 0.01 0.02 -0.01 -0.05 0.29 -0.31 19 20 21 A A A Frequencies -- 599.1510 637.7991 680.5345 Red. masses -- 2.6729 4.0972 1.8552 Frc consts -- 0.5653 0.9820 0.5062 IR Inten -- 5.2948 6.7177 5.4243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.03 -0.03 0.06 -0.00 -0.12 -0.07 2 6 0.04 0.05 -0.05 -0.04 -0.04 -0.06 0.03 0.04 -0.05 3 1 0.01 -0.03 0.08 0.02 -0.03 0.06 0.02 -0.11 -0.08 4 8 -0.01 -0.02 0.05 0.10 -0.01 0.03 0.04 -0.05 0.14 5 8 0.02 0.03 -0.11 0.06 0.09 -0.02 0.05 0.01 -0.02 6 6 -0.13 -0.14 0.21 -0.13 0.14 -0.03 0.00 -0.00 0.00 7 8 0.10 0.02 -0.03 -0.06 -0.01 0.07 -0.06 0.06 -0.04 8 6 0.00 0.01 0.02 -0.02 -0.19 -0.15 0.00 0.02 0.00 9 1 -0.02 -0.15 -0.03 0.02 -0.24 -0.17 -0.01 -0.06 -0.02 10 1 -0.01 0.08 0.14 0.02 -0.27 -0.19 -0.01 0.07 0.08 11 1 -0.03 -0.02 0.09 0.02 -0.13 -0.10 -0.02 -0.01 0.04 12 8 0.01 0.02 -0.07 0.00 -0.15 -0.09 0.00 0.01 0.00 13 6 -0.01 0.00 0.04 0.01 0.24 0.17 -0.00 -0.01 -0.01 14 1 0.11 -0.33 -0.41 0.11 0.13 0.20 0.00 -0.01 -0.02 15 1 0.14 0.22 -0.16 0.11 0.45 0.46 -0.00 -0.01 -0.02 16 1 0.06 0.49 0.17 0.12 -0.02 0.08 -0.00 0.01 -0.00 17 6 -0.08 -0.02 -0.06 -0.02 0.00 0.00 -0.04 0.03 0.03 18 6 -0.03 0.04 0.00 -0.01 0.01 0.00 -0.04 0.04 -0.01 19 1 -0.08 0.03 -0.12 -0.03 0.00 -0.03 0.17 0.31 0.51 20 1 0.09 0.11 0.18 0.01 0.02 0.03 -0.24 -0.22 -0.54 21 6 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.02 0.01 22 1 0.10 0.14 -0.05 0.01 -0.00 -0.00 -0.04 -0.17 0.01 23 1 0.02 -0.08 0.10 0.01 -0.01 0.01 0.07 0.12 -0.17 24 1 0.04 -0.05 0.12 0.00 -0.03 0.03 -0.05 -0.17 -0.07 22 23 24 A A A Frequencies -- 755.7005 804.6104 854.4381 Red. masses -- 2.3573 5.4814 3.5331 Frc consts -- 0.7932 2.0908 1.5197 IR Inten -- 6.4901 6.8497 4.5504 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 0.01 -0.00 0.05 -0.10 -0.01 0.01 0.13 2 6 0.02 -0.04 0.05 0.14 -0.07 0.06 -0.09 0.18 -0.17 3 1 0.22 0.11 0.04 0.03 -0.01 -0.01 -0.05 0.04 0.09 4 8 -0.03 0.07 -0.13 -0.15 -0.04 0.01 -0.08 0.04 -0.05 5 8 -0.05 0.01 -0.04 -0.01 -0.13 0.27 0.11 -0.05 0.22 6 6 -0.02 -0.01 0.00 -0.05 -0.02 -0.03 0.02 0.02 0.03 7 8 0.13 -0.09 0.14 0.20 0.22 -0.18 0.00 -0.04 -0.00 8 6 0.01 -0.02 0.00 0.05 -0.12 -0.05 -0.06 -0.03 -0.13 9 1 -0.03 0.03 0.03 -0.17 0.16 0.06 0.08 -0.53 -0.30 10 1 -0.01 0.01 0.00 -0.15 0.15 -0.03 0.11 -0.18 0.04 11 1 -0.02 -0.06 -0.05 -0.16 -0.50 -0.44 0.07 0.23 0.29 12 8 -0.01 -0.00 -0.01 -0.07 -0.02 -0.04 0.03 0.01 0.01 13 6 -0.01 0.01 0.02 -0.01 0.10 0.07 -0.02 -0.07 -0.02 14 1 0.01 -0.03 -0.03 0.03 0.03 0.03 0.03 -0.18 -0.17 15 1 0.01 0.04 0.02 0.04 0.20 0.14 0.03 -0.01 -0.10 16 1 0.01 0.04 0.02 0.03 0.10 0.07 0.03 0.07 0.01 17 6 -0.05 -0.02 -0.06 -0.02 -0.00 -0.01 -0.01 -0.04 -0.04 18 6 -0.02 0.03 -0.01 -0.02 0.02 -0.01 0.03 -0.04 0.00 19 1 0.21 0.36 0.56 0.01 0.09 0.06 0.13 0.08 0.26 20 1 -0.18 -0.21 -0.49 -0.02 -0.01 -0.06 -0.02 -0.11 -0.14 21 6 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.01 0.05 -0.04 22 1 -0.04 -0.09 0.02 0.01 0.01 -0.01 0.03 0.08 -0.04 23 1 -0.00 -0.00 -0.03 0.01 -0.01 0.01 0.01 0.02 -0.01 24 1 -0.04 -0.09 -0.03 -0.01 -0.04 0.02 0.02 0.07 -0.04 25 26 27 A A A Frequencies -- 882.6557 906.7377 912.3603 Red. masses -- 7.0385 3.1246 2.7740 Frc consts -- 3.2308 1.5136 1.3605 IR Inten -- 5.0599 8.4094 28.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.05 -0.10 0.02 0.10 -0.06 0.10 0.14 2 6 0.12 -0.06 -0.01 0.13 0.01 -0.10 -0.10 -0.06 0.10 3 1 -0.17 0.01 0.04 -0.27 0.03 0.04 -0.16 -0.01 0.25 4 8 -0.37 0.02 0.01 0.15 0.00 -0.04 0.04 -0.06 0.05 5 8 0.39 0.02 -0.13 -0.14 0.01 0.06 0.01 0.02 -0.08 6 6 -0.01 -0.06 -0.04 0.01 -0.07 -0.05 -0.01 0.03 0.03 7 8 -0.10 -0.10 0.07 -0.09 -0.05 -0.02 0.06 0.09 -0.12 8 6 0.07 0.06 0.09 0.08 0.07 0.02 -0.06 -0.05 0.03 9 1 -0.09 0.29 0.18 -0.15 0.02 0.03 0.12 0.18 0.08 10 1 -0.09 0.30 0.11 -0.09 0.42 0.28 0.04 -0.32 -0.28 11 1 -0.07 -0.19 -0.19 -0.11 -0.26 -0.13 0.09 0.18 0.02 12 8 -0.05 -0.01 -0.04 -0.04 -0.01 -0.03 0.02 0.00 0.01 13 6 0.03 0.10 0.04 0.03 0.05 0.08 -0.00 -0.01 -0.06 14 1 -0.03 0.23 0.19 -0.05 0.13 -0.00 0.02 0.00 0.07 15 1 -0.02 0.03 0.09 0.00 -0.02 -0.09 -0.02 -0.02 0.08 16 1 -0.05 0.00 0.03 -0.05 0.28 0.16 0.00 -0.22 -0.12 17 6 -0.01 -0.06 0.02 -0.03 -0.07 0.00 -0.04 -0.08 -0.02 18 6 0.05 -0.08 0.01 0.03 -0.11 0.03 0.02 -0.11 0.02 19 1 0.07 0.04 0.05 0.08 0.17 0.15 0.12 0.29 0.27 20 1 0.16 -0.15 -0.02 0.24 -0.24 -0.06 0.24 -0.29 -0.13 21 6 0.03 0.11 -0.07 0.03 0.10 -0.07 0.03 0.09 -0.08 22 1 0.04 0.13 -0.08 0.03 0.13 -0.07 0.03 0.16 -0.06 23 1 0.03 0.10 -0.06 0.01 0.07 -0.03 -0.01 0.03 0.00 24 1 0.04 0.16 -0.09 0.03 0.17 -0.09 0.04 0.20 -0.09 28 29 30 A A A Frequencies -- 954.3422 957.3018 984.0517 Red. masses -- 1.3450 2.3264 1.9119 Frc consts -- 0.7218 1.2561 1.0908 IR Inten -- 43.2734 15.0215 19.6587 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.06 0.03 0.18 0.06 -0.07 -0.07 2 6 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 -0.08 -0.01 -0.01 3 1 0.02 0.00 -0.01 -0.03 0.02 0.15 0.23 -0.02 -0.08 4 8 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.04 -0.01 5 8 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 6 6 0.00 -0.01 -0.00 0.02 -0.08 -0.04 0.02 -0.07 -0.05 7 8 -0.01 -0.00 -0.00 -0.04 0.01 -0.10 0.07 0.03 0.03 8 6 -0.00 0.00 0.00 -0.03 0.02 0.06 -0.06 0.02 0.01 9 1 0.00 0.01 0.01 0.06 0.19 0.10 0.09 -0.02 -0.02 10 1 -0.00 -0.01 -0.01 0.00 -0.09 -0.12 0.05 -0.18 -0.09 11 1 0.00 0.01 0.00 0.05 0.14 0.01 0.06 0.23 0.15 12 8 -0.00 -0.00 -0.00 -0.05 -0.02 -0.04 -0.05 -0.02 -0.04 13 6 0.00 0.00 0.00 0.08 0.05 0.06 0.10 0.02 0.07 14 1 -0.01 0.02 0.01 -0.10 0.32 0.15 -0.12 0.32 0.10 15 1 -0.00 -0.01 -0.01 -0.06 -0.22 -0.15 -0.06 -0.29 -0.25 16 1 -0.01 0.01 0.01 -0.14 0.19 0.13 -0.16 0.29 0.19 17 6 0.02 0.03 0.03 0.04 0.03 -0.08 -0.04 -0.03 0.05 18 6 -0.06 -0.05 -0.14 0.05 0.08 -0.04 -0.04 -0.04 0.04 19 1 0.22 0.23 0.55 0.15 -0.30 0.22 -0.13 0.18 -0.19 20 1 0.22 0.33 0.63 -0.46 0.19 -0.15 0.25 -0.14 0.04 21 6 0.00 -0.01 0.02 -0.02 -0.10 0.03 -0.03 0.08 -0.01 22 1 -0.02 -0.08 0.02 -0.02 -0.03 0.05 0.09 0.04 -0.11 23 1 0.00 0.04 -0.04 -0.06 -0.17 0.13 0.14 0.20 -0.15 24 1 -0.01 -0.04 -0.01 -0.00 -0.06 0.07 -0.02 -0.17 0.05 31 32 33 A A A Frequencies -- 985.5554 1030.5586 1039.6120 Red. masses -- 2.1799 1.6481 2.0104 Frc consts -- 1.2475 1.0313 1.2802 IR Inten -- 40.1560 14.4569 33.0159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.12 0.08 -0.02 0.03 0.16 -0.03 0.07 2 6 -0.04 -0.00 -0.00 0.01 0.01 -0.03 0.02 0.01 -0.01 3 1 -0.17 0.01 0.04 0.08 0.01 -0.01 0.25 0.05 -0.03 4 8 0.00 -0.11 0.06 -0.02 0.00 -0.00 -0.03 0.02 -0.03 5 8 0.03 0.02 0.01 0.00 -0.02 -0.00 -0.03 -0.01 0.02 6 6 0.01 -0.04 -0.02 0.05 0.07 -0.10 -0.05 -0.07 0.10 7 8 0.05 -0.00 0.06 -0.04 -0.01 -0.01 -0.05 -0.02 -0.05 8 6 -0.01 0.04 -0.05 -0.02 -0.04 0.06 0.02 0.01 -0.01 9 1 -0.01 -0.26 -0.14 0.06 0.29 0.15 -0.03 -0.07 -0.03 10 1 0.04 0.04 0.15 -0.03 -0.14 -0.22 -0.01 0.09 0.08 11 1 -0.01 0.08 0.19 0.05 0.04 -0.13 -0.02 -0.05 0.00 12 8 -0.03 -0.01 -0.02 -0.00 -0.01 0.02 0.01 0.01 -0.01 13 6 0.05 0.01 0.03 -0.05 -0.05 0.08 0.03 0.06 -0.08 14 1 -0.07 0.19 0.07 0.01 -0.28 -0.34 0.02 0.21 0.31 15 1 -0.03 -0.15 -0.12 0.09 0.15 -0.15 -0.08 -0.08 0.20 16 1 -0.08 0.12 0.08 0.09 0.34 0.16 -0.05 -0.37 -0.19 17 6 0.04 0.03 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 18 6 -0.03 0.02 -0.00 -0.07 0.02 0.02 -0.10 0.02 0.04 19 1 -0.04 0.15 -0.04 -0.12 0.28 -0.11 -0.18 0.38 -0.16 20 1 0.08 -0.01 0.01 0.14 -0.08 -0.02 0.20 -0.11 -0.02 21 6 0.08 -0.09 0.00 0.07 -0.03 -0.00 0.07 -0.01 0.01 22 1 -0.24 -0.14 0.24 -0.15 -0.12 0.15 -0.16 -0.17 0.15 23 1 -0.28 -0.24 0.18 -0.16 -0.08 0.05 -0.15 -0.03 0.00 24 1 0.03 0.46 -0.23 0.02 0.28 -0.17 0.01 0.25 -0.19 34 35 36 A A A Frequencies -- 1075.4806 1091.6334 1140.9748 Red. masses -- 1.5739 3.1524 2.6145 Frc consts -- 1.0726 2.2133 2.0053 IR Inten -- 1.0759 87.3932 42.5633 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.02 0.20 0.25 -0.01 0.02 -0.12 0.08 2 6 0.00 0.01 -0.00 0.01 -0.05 0.04 -0.12 -0.13 0.18 3 1 -0.03 -0.04 -0.05 0.32 0.30 -0.07 0.08 -0.18 0.18 4 8 -0.00 0.03 -0.01 -0.04 -0.15 0.04 -0.01 0.08 -0.02 5 8 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.03 6 6 -0.01 -0.01 0.01 0.04 0.01 -0.06 0.01 0.10 -0.06 7 8 -0.00 0.00 0.01 -0.10 -0.05 -0.06 0.01 0.03 -0.07 8 6 -0.00 -0.01 0.00 0.01 0.06 -0.05 0.08 0.08 -0.11 9 1 0.01 0.02 0.01 -0.03 -0.24 -0.13 -0.20 -0.41 -0.21 10 1 -0.00 -0.02 -0.02 0.05 0.12 0.21 0.04 0.34 0.42 11 1 0.00 0.00 -0.01 -0.03 0.02 0.17 -0.14 -0.23 0.18 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 13 6 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.00 -0.05 0.04 14 1 -0.00 0.02 0.03 0.01 -0.12 -0.12 -0.04 -0.07 -0.16 15 1 -0.01 -0.02 0.01 0.05 0.13 -0.00 0.02 -0.05 -0.17 16 1 -0.01 -0.02 -0.01 0.06 0.10 0.05 -0.00 0.16 0.09 17 6 0.05 0.06 0.12 0.02 0.01 0.01 -0.01 -0.01 0.01 18 6 -0.03 -0.00 -0.01 -0.01 -0.04 0.02 -0.02 0.02 -0.01 19 1 0.02 0.16 0.11 -0.02 0.14 -0.00 -0.01 0.02 0.02 20 1 -0.01 -0.09 -0.13 0.12 -0.14 -0.06 -0.04 0.03 -0.01 21 6 -0.04 -0.07 -0.14 -0.11 0.01 0.00 0.03 -0.00 -0.02 22 1 0.11 0.57 -0.13 0.18 0.18 -0.18 -0.05 -0.01 0.05 23 1 -0.03 -0.46 0.44 0.18 0.03 0.01 -0.06 -0.04 0.02 24 1 0.11 0.17 0.25 -0.03 -0.36 0.27 0.03 0.12 -0.06 37 38 39 A A A Frequencies -- 1144.6572 1199.5542 1270.9766 Red. masses -- 2.3340 4.0815 2.2030 Frc consts -- 1.8018 3.4602 2.0967 IR Inten -- 70.6955 107.1533 11.2386 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.01 -0.00 -0.04 0.02 -0.01 -0.02 -0.00 2 6 -0.07 0.16 0.03 0.33 0.18 0.30 -0.07 0.10 0.06 3 1 0.03 0.07 -0.03 -0.25 0.03 -0.12 -0.45 -0.35 0.32 4 8 -0.00 -0.03 0.02 -0.03 0.02 -0.02 -0.00 0.04 0.01 5 8 0.01 -0.01 -0.02 -0.03 -0.01 -0.05 0.01 -0.01 -0.02 6 6 -0.10 0.15 0.08 -0.02 0.00 -0.03 0.06 -0.09 -0.04 7 8 -0.02 -0.03 -0.00 -0.07 -0.02 -0.03 0.00 -0.01 0.00 8 6 0.09 -0.10 0.00 -0.12 -0.04 -0.10 0.03 -0.03 -0.01 9 1 -0.17 0.13 0.09 0.26 -0.37 -0.25 -0.09 -0.03 -0.00 10 1 -0.12 0.14 -0.11 0.20 -0.48 -0.10 -0.03 0.02 -0.06 11 1 -0.08 -0.41 -0.37 -0.00 0.13 0.10 -0.04 -0.14 -0.09 12 8 0.02 -0.03 -0.02 -0.05 -0.00 -0.02 -0.01 0.01 0.01 13 6 0.11 -0.08 -0.01 0.05 -0.03 0.01 -0.03 0.02 0.00 14 1 -0.11 0.18 -0.04 -0.07 0.12 -0.01 0.02 -0.00 0.07 15 1 -0.09 -0.48 -0.37 0.02 -0.09 -0.09 0.04 0.14 0.12 16 1 -0.19 0.04 0.06 -0.08 0.11 0.07 0.06 0.05 0.00 17 6 0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.16 0.10 -0.14 18 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.05 -0.06 0.05 19 1 -0.00 0.02 -0.01 0.02 -0.04 0.02 -0.09 0.27 -0.07 20 1 0.02 -0.02 0.00 -0.04 0.03 0.00 0.27 -0.21 -0.02 21 6 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.07 -0.02 0.05 22 1 0.02 0.01 -0.02 -0.02 -0.02 0.02 0.04 -0.13 -0.05 23 1 0.03 0.01 -0.00 -0.03 -0.00 -0.00 0.08 -0.03 0.06 24 1 -0.01 -0.05 0.03 0.00 0.06 -0.05 -0.05 -0.33 0.15 40 41 42 A A A Frequencies -- 1280.7342 1348.6674 1383.2020 Red. masses -- 3.2179 1.1628 1.3349 Frc consts -- 3.1099 1.2461 1.5048 IR Inten -- 4.8248 4.1721 39.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.03 0.04 -0.05 -0.01 -0.00 0.00 2 6 -0.16 0.22 0.11 0.04 0.02 -0.01 0.01 -0.02 -0.01 3 1 0.36 0.17 -0.13 0.51 -0.47 0.71 0.04 0.01 -0.01 4 8 0.03 -0.03 0.01 0.00 0.03 0.01 -0.00 -0.00 -0.00 5 8 0.01 -0.01 -0.04 -0.01 -0.00 0.01 0.00 0.00 0.00 6 6 0.13 -0.20 -0.08 -0.01 0.00 0.01 -0.03 0.05 0.02 7 8 0.00 -0.02 -0.01 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 8 6 0.07 -0.06 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 9 1 -0.20 -0.06 0.01 0.04 0.01 0.00 0.02 0.05 0.01 10 1 -0.09 0.07 -0.16 -0.00 -0.02 -0.01 -0.00 0.02 0.05 11 1 -0.07 -0.29 -0.21 0.02 0.04 -0.02 0.02 0.03 0.03 12 8 -0.02 0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 13 6 -0.06 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.13 -0.09 14 1 0.04 0.00 0.19 0.01 -0.00 0.00 -0.15 0.32 0.48 15 1 0.08 0.31 0.26 -0.01 -0.02 -0.01 0.20 0.30 0.32 16 1 0.15 0.14 0.01 0.00 -0.00 -0.00 0.05 0.59 0.13 17 6 -0.11 -0.07 0.10 -0.01 -0.00 0.03 0.01 0.00 -0.00 18 6 0.04 0.04 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.00 19 1 0.06 -0.19 0.04 0.01 -0.04 -0.01 -0.00 0.01 -0.00 20 1 -0.17 0.14 0.02 -0.01 0.02 0.01 0.01 -0.01 -0.00 21 6 0.04 0.01 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.00 22 1 -0.03 0.09 0.04 0.01 0.05 0.00 -0.01 -0.01 0.00 23 1 -0.05 0.02 -0.04 0.01 0.01 -0.03 0.00 -0.00 0.01 24 1 0.03 0.22 -0.09 0.00 0.05 -0.01 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1408.5550 1412.4095 1415.7239 Red. masses -- 1.3884 1.3461 1.5079 Frc consts -- 1.6230 1.5822 1.7807 IR Inten -- 23.4703 9.4167 18.4184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.03 0.05 -0.05 -0.01 0.02 -0.10 -0.03 0.04 2 6 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.03 0.03 3 1 0.59 0.27 -0.16 0.15 0.10 -0.07 0.38 0.21 -0.15 4 8 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 5 8 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 7 8 0.01 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.01 8 6 -0.00 0.04 0.03 0.00 0.07 0.06 -0.01 -0.10 -0.08 9 1 0.04 -0.20 -0.05 0.03 -0.34 -0.08 0.01 0.45 0.10 10 1 0.06 -0.12 -0.13 0.10 -0.20 -0.24 -0.11 0.25 0.35 11 1 -0.08 -0.11 -0.15 -0.13 -0.19 -0.24 0.17 0.25 0.31 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 14 1 0.01 -0.01 0.00 -0.00 0.00 0.02 0.02 -0.02 -0.02 15 1 -0.01 -0.01 -0.03 0.00 0.01 0.01 -0.02 -0.03 -0.04 16 1 0.03 -0.01 -0.01 0.01 0.02 0.00 0.02 -0.03 -0.01 17 6 0.05 0.06 -0.03 0.06 0.01 -0.02 0.07 0.04 -0.03 18 6 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 19 1 -0.01 -0.09 0.02 -0.05 0.19 -0.07 -0.04 0.09 -0.04 20 1 0.20 -0.10 -0.02 -0.09 0.04 0.03 0.03 -0.03 0.01 21 6 0.01 0.05 -0.04 -0.04 -0.09 0.06 -0.03 -0.05 0.03 22 1 -0.19 -0.30 0.07 0.25 0.35 -0.11 0.13 0.16 -0.05 23 1 -0.01 -0.18 0.27 0.15 0.23 -0.34 0.11 0.11 -0.16 24 1 0.06 -0.26 0.19 -0.07 0.35 -0.15 -0.03 0.18 -0.04 46 47 48 A A A Frequencies -- 1446.5500 1465.6633 1473.6685 Red. masses -- 1.1853 1.0480 1.0499 Frc consts -- 1.4614 1.3265 1.3434 IR Inten -- 5.1913 16.9916 21.8287 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 -0.01 -0.01 -0.02 0.03 0.01 -0.01 0.04 -0.00 0.00 4 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 9 1 -0.01 -0.01 -0.00 -0.04 0.01 0.01 -0.05 -0.07 -0.01 10 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.09 0.09 -0.08 11 1 -0.01 -0.01 0.00 -0.01 -0.02 0.04 0.07 0.09 -0.03 12 8 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 13 6 0.00 -0.00 -0.00 0.04 0.01 -0.03 0.03 -0.04 0.02 14 1 0.00 -0.00 0.00 0.12 -0.21 -0.26 -0.42 0.37 -0.41 15 1 -0.00 -0.00 0.00 -0.16 -0.20 0.62 0.29 0.43 -0.00 16 1 0.00 0.01 0.00 -0.61 0.18 0.12 -0.34 -0.29 -0.02 17 6 -0.06 0.09 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.09 -0.56 0.23 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.57 -0.28 -0.11 0.01 -0.00 -0.00 0.01 -0.00 -0.00 21 6 0.02 -0.05 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.03 0.28 0.10 0.00 -0.01 -0.00 -0.00 0.00 0.00 23 1 -0.21 0.10 -0.20 0.01 -0.00 0.01 0.01 0.00 -0.00 24 1 -0.01 0.00 -0.04 -0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1478.2740 1479.2156 1482.5197 Red. masses -- 1.0469 1.0454 1.0558 Frc consts -- 1.3479 1.3477 1.3671 IR Inten -- 3.9019 10.5264 2.3335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 2 6 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.04 0.01 -0.00 3 1 -0.02 0.00 -0.01 -0.06 -0.03 0.01 -0.02 -0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 -0.01 -0.04 0.04 0.00 0.00 -0.00 -0.04 -0.00 -0.00 9 1 0.12 -0.36 -0.10 -0.05 0.03 0.01 0.67 0.10 -0.06 10 1 -0.38 0.43 -0.13 0.03 -0.04 -0.02 0.16 -0.02 0.52 11 1 0.33 0.45 -0.38 -0.03 -0.04 0.06 -0.06 -0.11 -0.44 12 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 13 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.08 -0.08 0.06 -0.00 0.00 -0.00 -0.03 0.02 -0.05 15 1 -0.06 -0.09 0.02 0.00 0.00 -0.01 0.02 0.04 0.03 16 1 0.04 0.07 0.01 0.00 -0.00 -0.00 -0.06 -0.02 0.00 17 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.04 0.02 0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.04 0.00 -0.00 -0.00 22 1 -0.04 -0.00 0.03 -0.37 -0.10 0.24 -0.04 0.02 0.04 23 1 0.04 0.02 -0.02 0.48 0.14 -0.18 -0.01 0.02 -0.03 24 1 0.02 0.03 0.06 0.23 0.35 0.57 0.02 -0.01 0.04 52 53 54 A A A Frequencies -- 1496.9502 1720.7523 1806.1887 Red. masses -- 1.0592 5.5998 11.3438 Frc consts -- 1.3985 9.7693 21.8040 IR Inten -- 22.3732 9.8961 201.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.04 -0.04 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 3 1 -0.03 -0.02 0.01 0.13 0.04 -0.07 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.59 0.21 0.44 7 8 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 9 1 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 0.01 10 1 0.00 0.01 0.03 0.00 0.00 0.00 0.04 -0.01 0.00 11 1 0.00 0.00 -0.04 -0.00 0.00 0.00 -0.03 -0.08 -0.07 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 -0.13 -0.29 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 14 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.03 -0.19 15 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.09 0.17 0.17 16 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.12 -0.14 -0.04 17 6 -0.02 0.01 0.01 -0.29 0.39 -0.06 -0.00 0.00 0.00 18 6 -0.02 0.03 -0.01 0.25 -0.32 0.05 0.00 -0.00 -0.00 19 1 0.02 -0.22 0.10 0.18 0.34 -0.25 0.00 0.00 -0.00 20 1 0.20 -0.08 -0.05 -0.43 -0.05 0.20 -0.00 0.00 0.00 21 6 -0.04 0.01 0.02 0.01 -0.05 0.02 0.00 -0.00 -0.00 22 1 0.32 -0.42 -0.33 0.00 -0.20 -0.01 -0.00 -0.00 0.00 23 1 0.46 -0.15 0.28 0.06 -0.13 0.14 -0.00 -0.00 0.00 24 1 -0.09 0.37 -0.22 -0.02 0.18 -0.09 0.00 0.00 -0.00 55 56 57 A A A Frequencies -- 2990.7667 3021.3701 3046.0559 Red. masses -- 1.0826 1.0398 1.0350 Frc consts -- 5.7053 5.5923 5.6579 IR Inten -- 47.6645 23.1100 1.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 1 -0.13 0.77 0.61 -0.01 0.06 0.05 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.47 0.36 -0.16 15 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.39 0.22 -0.04 16 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.08 -0.19 0.61 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 21 6 0.00 0.01 0.00 -0.00 -0.05 0.01 0.00 0.00 0.00 22 1 0.02 -0.00 0.02 -0.31 0.05 -0.39 0.00 -0.00 0.00 23 1 0.01 -0.06 -0.05 -0.05 0.62 0.45 0.00 -0.00 -0.00 24 1 -0.02 0.00 0.01 0.37 -0.04 -0.13 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3059.3561 3073.4009 3107.8314 Red. masses -- 1.0338 1.0963 1.0985 Frc consts -- 5.7011 6.1012 6.2514 IR Inten -- 4.0427 11.8011 2.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.07 -0.18 0.54 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 0.45 0.32 -0.15 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.49 0.30 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.05 -0.07 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.56 -0.42 0.16 15 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.01 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.19 0.66 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.02 -0.03 -0.08 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.49 -0.12 0.60 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.05 0.48 0.33 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 -0.19 0.01 0.05 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 3115.6718 3136.6195 3141.8381 Red. masses -- 1.1010 1.1025 1.1042 Frc consts -- 6.2973 6.3909 6.4221 IR Inten -- 15.8326 6.5929 7.3532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.02 0.05 -0.07 -0.09 0.01 -0.01 9 1 -0.00 0.00 -0.00 0.10 -0.23 0.74 0.01 -0.07 0.22 10 1 0.00 0.00 -0.00 -0.46 -0.32 0.14 0.44 0.33 -0.15 11 1 0.00 -0.00 0.00 0.17 -0.09 0.00 0.66 -0.42 0.06 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 16 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.03 -0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 20 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 21 6 -0.09 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 0.22 -0.05 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.00 -0.16 -0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 0.84 -0.07 -0.31 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3144.3288 3149.2847 3234.0611 Red. masses -- 1.0610 1.1040 1.1157 Frc consts -- 6.1808 6.4513 6.8752 IR Inten -- 6.8657 9.4558 4.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 1 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 11 1 -0.01 0.01 -0.00 0.03 -0.02 0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.09 0.03 -0.02 0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 0.24 0.20 -0.09 -0.00 -0.00 0.00 15 1 0.01 -0.01 0.00 0.76 -0.45 0.08 -0.00 0.00 -0.00 16 1 0.00 -0.00 0.00 0.03 -0.09 0.29 0.00 0.00 -0.00 17 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.05 0.05 -0.00 0.00 -0.00 0.00 -0.06 -0.05 0.05 19 1 0.74 0.00 -0.30 -0.01 -0.00 0.00 0.55 -0.01 -0.22 20 1 -0.19 -0.48 0.31 0.00 0.01 -0.00 0.23 0.65 -0.41 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 24 1 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 172.07356 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 997.575472973.320263194.23061 X 0.99987 0.00561 -0.01517 Y -0.00379 0.99304 0.11767 Z 0.01572 -0.11760 0.99294 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08682 0.02913 0.02712 Rotational constants (GHZ): 1.80913 0.60698 0.56500 Zero-point vibrational energy 503147.6 (Joules/Mol) 120.25515 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.25 53.94 84.59 159.77 189.28 (Kelvin) 241.67 265.20 325.87 361.85 370.94 462.15 506.18 522.09 568.00 620.72 693.02 765.12 803.94 862.04 917.65 979.14 1087.28 1157.65 1229.35 1269.94 1304.59 1312.68 1373.09 1377.34 1415.83 1417.99 1482.74 1495.77 1547.38 1570.62 1641.61 1646.91 1725.89 1828.65 1842.69 1940.43 1990.12 2026.60 2032.14 2036.91 2081.26 2108.76 2120.28 2126.91 2128.26 2133.02 2153.78 2475.78 2598.70 4303.05 4347.08 4382.60 4401.73 4421.94 4471.48 4482.76 4512.90 4520.40 4523.99 4531.12 4653.09 Zero-point correction= 0.191639 (Hartree/Particle) Thermal correction to Energy= 0.204677 Thermal correction to Enthalpy= 0.205622 Thermal correction to Gibbs Free Energy= 0.151248 Sum of electronic and zero-point Energies= -612.872143 Sum of electronic and thermal Energies= -612.859104 Sum of electronic and thermal Enthalpies= -612.858160 Sum of electronic and thermal Free Energies= -612.912534 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.437 47.438 114.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.336 Rotational 0.889 2.981 30.628 Vibrational 126.660 41.476 42.475 Vibration 1 0.594 1.984 5.825 Vibration 2 0.594 1.982 5.387 Vibration 3 0.596 1.974 4.497 Vibration 4 0.607 1.940 3.251 Vibration 5 0.612 1.922 2.923 Vibration 6 0.625 1.882 2.458 Vibration 7 0.631 1.861 2.284 Vibration 8 0.650 1.801 1.907 Vibration 9 0.663 1.760 1.720 Vibration 10 0.667 1.750 1.677 Vibration 11 0.707 1.633 1.304 Vibration 12 0.728 1.572 1.158 Vibration 13 0.737 1.549 1.110 Vibration 14 0.762 1.481 0.982 Vibration 15 0.792 1.402 0.854 Vibration 16 0.838 1.291 0.706 Vibration 17 0.887 1.180 0.583 Vibration 18 0.914 1.121 0.526 Vibration 19 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.269698D-69 -69.569122 -160.188822 Total V=0 0.378898D+19 18.578522 42.778629 Vib (Bot) 0.275887D-83 -83.559269 -192.402327 Vib (Bot) 1 0.688776D+01 0.838078 1.929747 Vib (Bot) 2 0.551963D+01 0.741910 1.708310 Vib (Bot) 3 0.351277D+01 0.545650 1.256406 Vib (Bot) 4 0.184401D+01 0.265762 0.611940 Vib (Bot) 5 0.154908D+01 0.190073 0.437659 Vib (Bot) 6 0.120058D+01 0.079392 0.182806 Vib (Bot) 7 0.108801D+01 0.036633 0.084351 Vib (Bot) 8 0.870935D+00 -0.060014 -0.138188 Vib (Bot) 9 0.775475D+00 -0.110432 -0.254279 Vib (Bot) 10 0.754185D+00 -0.122522 -0.282118 Vib (Bot) 11 0.584810D+00 -0.232985 -0.536468 Vib (Bot) 12 0.523807D+00 -0.280829 -0.646632 Vib (Bot) 13 0.504142D+00 -0.297447 -0.684897 Vib (Bot) 14 0.453203D+00 -0.343707 -0.791415 Vib (Bot) 15 0.403425D+00 -0.394237 -0.907764 Vib (Bot) 16 0.346719D+00 -0.460022 -1.059240 Vib (Bot) 17 0.300240D+00 -0.522531 -1.203173 Vib (Bot) 18 0.278485D+00 -0.555198 -1.278391 Vib (Bot) 19 0.249436D+00 -0.603041 -1.388553 Vib (V=0) 0.387592D+05 4.588375 10.565123 Vib (V=0) 1 0.740589D+01 0.869577 2.002275 Vib (V=0) 2 0.604223D+01 0.781197 1.798773 Vib (V=0) 3 0.404818D+01 0.607260 1.398268 Vib (V=0) 4 0.241059D+01 0.382124 0.879872 Vib (V=0) 5 0.212777D+01 0.327925 0.755075 Vib (V=0) 6 0.180054D+01 0.255402 0.588085 Vib (V=0) 7 0.169740D+01 0.229784 0.529098 Vib (V=0) 8 0.150425D+01 0.177321 0.408298 Vib (V=0) 9 0.142269D+01 0.153111 0.352551 Vib (V=0) 10 0.140487D+01 0.147637 0.339947 Vib (V=0) 11 0.126942D+01 0.103604 0.238558 Vib (V=0) 12 0.122414D+01 0.087830 0.202236 Vib (V=0) 13 0.121004D+01 0.082800 0.190655 Vib (V=0) 14 0.117483D+01 0.069974 0.161122 Vib (V=0) 15 0.114246D+01 0.057840 0.133182 Vib (V=0) 16 0.110845D+01 0.044717 0.102965 Vib (V=0) 17 0.108322D+01 0.034716 0.079937 Vib (V=0) 18 0.107232D+01 0.030326 0.069828 Vib (V=0) 19 0.105876D+01 0.024800 0.057103 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.887207D+08 7.948025 18.301004 Rotational 0.110185D+07 6.042122 13.912501 ozonidecreigeesubs-1-05-zpc IR Spectrum 333333333332 1 1 11111111111 1 11 1111111 211111100009 8 7 44444444443 3 22 211000099999988 8 7 66 5 55 4 43333 2221111 344431075429 0 2 98777641108 4 87 044974388551085 0 5 83 9 53 8 39652 5528631533 494276839611 6 1 73984676293 9 11 051250164742734 5 6 18 9 92 2 15321 8264821970 XXXXXXXXXXXX X X XXXXXXXXXXX X XX XXXXXXXXXXXXXXX X X XX X XX X XXXXX XX XXXXX X X XX X X XX X XX XXXX X XX XX X X X X XXXX X X XX X X X X XXXX X X X X XX X X XX X X XX X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008715 0.000013400 0.000017267 2 6 0.000010875 0.000013638 0.000014888 3 1 0.000001098 0.000000669 -0.000002106 4 8 0.000008190 -0.000009874 -0.000005654 5 8 -0.000014751 -0.000001293 -0.000011316 6 6 -0.000009184 -0.000005477 -0.000003879 7 8 -0.000008463 -0.000007535 -0.000008551 8 6 -0.000001317 -0.000002182 -0.000002147 9 1 -0.000000793 -0.000001665 -0.000000625 10 1 -0.000000752 -0.000000702 -0.000000665 11 1 -0.000000505 -0.000000565 -0.000000939 12 8 0.000004545 -0.000000808 0.000003053 13 6 0.000000659 0.000001070 0.000001888 14 1 0.000000748 -0.000000652 0.000001271 15 1 0.000000392 -0.000000734 0.000001934 16 1 0.000000362 0.000000308 0.000001549 17 6 0.000000065 -0.000001464 -0.000003474 18 6 -0.000001564 0.000000246 -0.000001287 19 1 0.000001552 0.000000806 -0.000000895 20 1 -0.000000596 0.000002219 -0.000001686 21 6 -0.000000202 0.000001378 -0.000000104 22 1 0.000000104 -0.000000067 -0.000000175 23 1 -0.000000791 -0.000000526 0.000000453 24 1 0.000001614 -0.000000189 0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017267 RMS 0.000005351 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Mon Jun 9 13:02:18 2025, MaxMem= 262144000 cpu: 2.8 elap: 2.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. ITU= 0 Eigenvalues --- 0.00011 0.00018 0.00049 0.00113 0.00138 Eigenvalues --- 0.00193 0.00276 0.00463 0.00985 0.01240 Eigenvalues --- 0.01473 0.01706 0.01821 0.01904 0.03190 Eigenvalues --- 0.03437 0.03934 0.05130 0.05273 0.05621 Eigenvalues --- 0.06022 0.06643 0.07179 0.07266 0.08128 Eigenvalues --- 0.09045 0.09977 0.10307 0.10466 0.11009 Eigenvalues --- 0.11149 0.11485 0.11668 0.14247 0.15212 Eigenvalues --- 0.17114 0.18595 0.20598 0.21332 0.22943 Eigenvalues --- 0.24600 0.28211 0.34767 0.35737 0.38484 Eigenvalues --- 0.42356 0.44284 0.45777 0.48675 0.53585 Eigenvalues --- 0.55546 0.59858 0.66049 0.68974 0.73955 Eigenvalues --- 0.75696 0.77153 0.78960 0.80333 0.82661 Eigenvalues --- 0.83851 0.84913 0.87266 0.94642 1.42836 Eigenvalues --- 1.65931 Angle between quadratic step and forces= 85.92 degrees. Linear search not attempted -- first point. B after Tr= 0.000008 -0.000056 0.000008 Rot= 1.000000 0.000003 -0.000002 0.000003 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.11016 0.00001 0.00000 0.00014 0.00015 -2.11001 Y1 0.47107 0.00001 0.00000 -0.00013 -0.00018 0.47089 Z1 -0.93111 0.00002 0.00000 0.00019 0.00021 -0.93090 X2 1.81095 0.00001 0.00000 0.00010 0.00011 1.81105 Y2 -0.80488 0.00001 0.00000 -0.00016 -0.00023 -0.80511 Z2 0.42264 0.00001 0.00000 0.00019 0.00019 0.42283 X3 -1.87470 0.00000 0.00000 0.00047 0.00047 -1.87423 Y3 1.92769 0.00000 0.00000 -0.00019 -0.00025 1.92743 Z3 -2.39203 -0.00000 0.00000 0.00017 0.00018 -2.39185 X4 -1.52314 0.00001 0.00000 0.00002 0.00001 -1.52313 Y4 -1.92088 -0.00001 0.00000 -0.00021 -0.00027 -1.92115 Z4 -1.95898 -0.00001 0.00000 0.00019 0.00022 -1.95876 X5 1.22348 -0.00001 0.00000 -0.00003 -0.00004 1.22344 Y5 -1.76660 -0.00000 0.00000 -0.00023 -0.00030 -1.76690 Z5 -2.04545 -0.00001 0.00000 0.00014 0.00015 -2.04530 X6 4.26204 -0.00001 0.00000 -0.00008 -0.00007 4.26197 Y6 0.79605 -0.00001 0.00000 -0.00002 -0.00010 0.79594 Z6 0.10070 -0.00000 0.00000 -0.00007 -0.00008 0.10061 X7 -0.22852 -0.00001 0.00000 -0.00006 -0.00004 -0.22856 Y7 0.87035 -0.00001 0.00000 -0.00043 -0.00048 0.86987 Z7 0.98046 -0.00001 0.00000 0.00036 0.00036 0.98082 X8 2.00909 -0.00000 0.00000 0.00040 0.00040 2.00949 Y8 -2.86173 -0.00000 0.00000 -0.00022 -0.00028 -2.86200 Z8 2.38912 -0.00000 0.00000 0.00008 0.00010 2.38921 X9 2.28475 -0.00000 0.00000 0.00037 0.00039 2.28513 Y9 -2.02383 -0.00000 0.00000 -0.00029 -0.00034 -2.02417 Z9 4.25106 -0.00000 0.00000 0.00012 0.00013 4.25119 X10 3.61337 -0.00000 0.00000 0.00050 0.00050 3.61387 Y10 -4.08598 -0.00000 0.00000 -0.00004 -0.00010 -4.08608 Z10 1.97529 -0.00000 0.00000 -0.00004 -0.00002 1.97526 X11 0.26461 -0.00000 0.00000 0.00050 0.00050 0.26511 Y11 -3.95713 -0.00000 0.00000 -0.00039 -0.00044 -3.95756 Z11 2.38205 -0.00000 0.00000 0.00009 0.00011 2.38216 X12 6.06972 0.00000 0.00000 0.00025 0.00027 6.06999 Y12 0.36806 -0.00000 0.00000 -0.00015 -0.00023 0.36782 Z12 1.41985 0.00000 0.00000 -0.00054 -0.00057 1.41929 X13 4.18052 0.00000 0.00000 -0.00057 -0.00055 4.17997 Y13 2.86208 0.00000 0.00000 0.00031 0.00022 2.86230 Z13 -1.85573 0.00000 0.00000 0.00031 0.00028 -1.85545 X14 2.60019 0.00000 0.00000 -0.00041 -0.00039 2.59980 Y14 4.13345 -0.00000 0.00000 0.00029 0.00021 4.13366 Z14 -1.47110 0.00000 0.00000 0.00098 0.00096 -1.47014 X15 5.95385 0.00000 0.00000 -0.00052 -0.00051 5.95335 Y15 3.90387 -0.00000 0.00000 0.00024 0.00015 3.90402 Z15 -1.82521 0.00000 0.00000 0.00001 -0.00003 -1.82524 X16 3.86737 0.00000 0.00000 -0.00111 -0.00111 3.86627 Y16 2.03829 0.00000 0.00000 0.00064 0.00055 2.03883 Z16 -3.72327 0.00000 0.00000 0.00025 0.00023 -3.72303 X17 -4.72075 0.00000 0.00000 0.00002 0.00004 -4.72071 Y17 0.53460 -0.00000 0.00000 0.00013 0.00010 0.53470 Z17 0.19146 -0.00000 0.00000 -0.00013 -0.00010 0.19136 X18 -6.24120 -0.00000 0.00000 -0.00013 -0.00013 -6.24133 Y18 -1.46653 0.00000 0.00000 0.00026 0.00023 -1.46630 Z18 0.10652 -0.00000 0.00000 -0.00020 -0.00016 0.10637 X19 -8.12852 0.00000 0.00000 -0.00020 -0.00019 -8.12871 Y19 -1.37606 0.00000 0.00000 0.00046 0.00045 -1.37561 Z19 0.89817 -0.00000 0.00000 -0.00039 -0.00033 0.89784 X20 -5.65686 -0.00000 0.00000 -0.00021 -0.00022 -5.65708 Y20 -3.23217 0.00000 0.00000 0.00019 0.00016 -3.23201 Z20 -0.74380 -0.00000 0.00000 -0.00010 -0.00005 -0.74385 X21 -5.41580 -0.00000 0.00000 0.00007 0.00010 -5.41570 Y21 3.03062 0.00000 0.00000 0.00027 0.00025 3.03087 Z21 1.35318 -0.00000 0.00000 -0.00040 -0.00038 1.35280 X22 -4.11981 0.00000 0.00000 0.00045 0.00049 -4.11932 Y22 3.49964 -0.00000 0.00000 0.00074 0.00072 3.50036 Z22 2.89341 -0.00000 0.00000 -0.00086 -0.00085 2.89256 X23 -5.29070 -0.00000 0.00000 -0.00053 -0.00050 -5.29120 Y23 4.56021 -0.00000 0.00000 0.00000 -0.00003 4.56018 Z23 -0.03642 0.00000 0.00000 -0.00075 -0.00074 -0.03716 X24 -7.33811 0.00000 0.00000 0.00030 0.00033 -7.33778 Y24 2.98377 -0.00000 0.00000 0.00019 0.00018 2.98395 Z24 2.09448 0.00000 0.00000 0.00017 0.00020 2.09468 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-4.701187D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Jun 9 13:02:20 2025, MaxMem= 262144000 cpu: 2.3 elap: 2.3 (Enter /gpfs01/software/gaussian_avx2/g16/l9999.exe) ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118262D+01 0.300593D+01 0.100267D+02 x -0.968783D+00 -0.246240D+01 -0.821369D+01 y 0.658232D+00 0.167306D+01 0.558072D+01 z -0.163662D+00 -0.415989D+00 -0.138759D+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 0.109305D+03 0.161974D+02 0.180220D+02 aniso 0.398167D+02 0.590023D+01 0.656489D+01 xx 0.132928D+03 0.196980D+02 0.219169D+02 yx 0.574839D+01 0.851823D+00 0.947781D+00 yy 0.104687D+03 0.155130D+02 0.172605D+02 zx 0.290654D+01 0.430705D+00 0.479224D+00 zy -0.408342D+01 -0.605100D+00 -0.673265D+00 zz 0.903001D+02 0.133811D+02 0.148885D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08515832 1.02051902 2.11965870 6 0.07483632 -0.37470568 -1.98997319 1 1.96198795 0.67911785 2.93967742 8 0.21013702 3.09854200 0.44969722 8 1.47030688 1.93429818 -1.70244930 6 1.98598453 -2.34248891 -3.06225160 8 -0.54839498 -1.08769145 0.53593835 6 -2.27853028 -0.05145867 -3.56924069 1 -3.35504791 -1.80807948 -3.58636223 1 -1.77127713 0.42742518 -5.50756661 1 -3.42760736 1.44848398 -2.74889604 8 1.47602706 -3.48920436 -4.96384741 6 4.38268205 -2.72472629 -1.57480157 1 3.92804676 -3.23124496 0.37417415 1 5.50291544 -4.21025336 -2.45186052 1 5.45403141 -0.96024374 -1.51834141 6 -1.88068050 1.39506126 4.13820914 6 -3.23676012 3.50787125 4.28168903 1 -4.62380780 3.75730293 5.76854278 1 -3.00747955 5.03227323 2.93795577 6 -2.11796975 -0.78993545 5.93606568 1 -2.65981622 -2.50766387 4.92230961 1 -0.31565272 -1.17995271 6.87724231 1 -3.53313836 -0.39850945 7.38212077 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.118262D+01 0.300593D+01 0.100267D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.118262D+01 0.300593D+01 0.100267D+02 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 0.109305D+03 0.161974D+02 0.180220D+02 aniso 0.398167D+02 0.590023D+01 0.656489D+01 xx 0.102407D+03 0.151751D+02 0.168846D+02 yx -0.150778D+02 -0.223430D+01 -0.248599D+01 yy 0.106099D+03 0.157223D+02 0.174934D+02 zx -0.782744D+01 -0.115991D+01 -0.129057D+01 zy 0.126440D+02 0.187364D+01 0.208471D+01 zz 0.119409D+03 0.176946D+02 0.196879D+02 ---------------------------------------------------------------------- 1\1\GINC-COMP010\Freq\RB3LYP\6-311++G(d,p)\C8H12O4\PCZSS3\09-Jun-2025\ 0\\#P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** freq output=picket de nsity=current\\ozonidecreigeesubs-1-05-zpc\\0,1\C,-1.116651,0.249282,- 0.49272\C,0.958313,-0.425925,0.223653\H,-0.992048,1.020088,-1.26581\O, -0.806012,-1.016486,-1.036648\O,0.647439,-0.934842,-1.082407\C,2.25537 2,0.421249,0.053287\O,-0.120926,0.460571,0.518838\C,1.063165,-1.514362 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6087\\-0.00000872,-0.00001340,-0.00001727,-0.00001088,-0.00001364,-0.0 0001489,-0.00000110,-0.00000067,0.00000211,-0.00000819,0.00000987,0.00 000565,0.00001475,0.00000129,0.00001132,0.00000918,0.00000548,0.000003 88,0.00000846,0.00000753,0.00000855,0.00000132,0.00000218,0.00000215,0 .00000079,0.00000167,0.00000062,0.00000075,0.00000070,0.00000066,0.000 00050,0.00000056,0.00000094,-0.00000455,0.00000081,-0.00000305,-0.0000 0066,-0.00000107,-0.00000189,-0.00000075,0.00000065,-0.00000127,-0.000 00039,0.00000073,-0.00000193,-0.00000036,-0.00000031,-0.00000155,-0.00 000006,0.00000146,0.00000347,0.00000156,-0.00000025,0.00000129,-0.0000 0155,-0.00000081,0.00000089,0.00000060,-0.00000222,0.00000169,0.000000 20,-0.00000138,0.00000010,-0.00000010,0.00000007,0.00000018,0.00000079 ,0.00000053,-0.00000045,-0.00000161,0.00000019,-0.00000120\\\@ DoSRE=F DoSRN=F DoDH=F DoFC=F DoNQ=T DoQCD=F DoSCD=F Inertia tensor (amu-bohr**2): 1 2 3 1 0.997575D+03 -0.444519D-04 0.429585D-04 2 -0.444519D-04 0.297332D+04 0.127009D-03 3 0.429585D-04 0.127009D-03 0.319423D+04 Principal inertia moments (amu-bohr**2): Iaa = 0.997575D+03 Ibb= 0.297332D+04 Icc= 0.319423D+04 Rotation matrix to Principal Axis frame: 1 2 3 1 0.100000D+01 0.000000D+00 0.000000D+00 2 0.000000D+00 0.100000D+01 0.000000D+00 3 0.000000D+00 0.000000D+00 0.100000D+01 Principal axis orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 6 -1.116651 0.249282 -0.492720 2 6 0.958313 -0.425925 0.223653 3 1 -0.992048 1.020089 -1.265809 4 8 -0.806012 -1.016485 -1.036649 5 8 0.647439 -0.934841 -1.082408 6 6 2.255372 0.421249 0.053287 7 8 -0.120926 0.460571 0.518838 8 6 1.063165 -1.514363 1.264266 9 1 1.209035 -1.070966 2.249565 10 1 1.912112 -2.162207 1.045277 11 1 0.140024 -2.094023 1.260524 12 8 3.211959 0.194766 0.751354 13 6 2.212238 1.514549 -0.982011 14 1 1.375962 2.187325 -0.778472 15 1 3.150643 2.065838 -0.965858 16 1 2.046526 1.078615 -1.970266 17 6 -2.498113 0.282898 0.101318 18 6 -3.302701 -0.776054 0.056368 19 1 -4.301425 -0.728179 0.475291 20 1 -2.993484 -1.710391 -0.393605 21 6 -2.865919 1.603735 0.716074 22 1 -2.180108 1.851930 1.531128 23 1 -2.799720 2.413159 -0.019269 24 1 -3.883161 1.578940 1.108353 --------------------------------------------------------------------- Rotational constants (MHZ): 1809.1274892 606.9784105 565.0002845 Nuclear quadrupole coupling constants [Chi] (MHz): Dipole moment (Debye): -2.4624015 1.6730584 -0.4159876 Tot= 3.0059261 Atoms with significant hyperfine tensors: -------------------------------------------------------------------------------- ozonidecreigeesubs-1-05-zpc 99 1000 50 0.1760E-11 0.1000E+07 0.1000E+01 1.0000000000 a 1 0 0 0 1 1 1 0 1 0 10000 0.18091275E+04 0.0000E+00 / A / 20000 0.60697841E+03 0.0000E+00 / B / 30000 0.56500028E+03 0.0000E+00 / C / -------------------------------------------------------------------------------- AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 40 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 40 minutes 31.5 seconds. File lengths (MBytes): RWF= 272 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 9 13:02:21 2025.