Entering Gaussian System, Link 0=g16 Input=FULYIU-3-3-5-2.gjf Output=FULYIU-3-3-5-2.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1683567.pbs-7/Gau-196501.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1683567.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 196502. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Feb-2026 ****************************************** %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB %chk=checkpoint.chk ---------------------------------------------------------- # freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l ---------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=2,72=9,74=-72,140=1/1,2,3; 4//1; 5/5=2,38=5,53=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------ FULYIU ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Zr -0.83374 0.04983 -0.01105 S 0.64813 -0.49067 2.04891 S 2.41497 0.4661 1.60494 S 3.26506 -0.64499 0.10824 S 2.44724 -0.06995 -1.67768 S 0.64623 -1.05497 -1.83252 C -0.49014 2.44223 0.80161 C -1.86758 2.29322 0.48403 C -1.97435 2.09965 -0.92732 C -0.66281 2.12491 -1.47393 C 0.25302 2.33625 -0.40539 C -1.56911 -2.36651 0.27016 C -2.11414 -1.64222 1.36595 C -3.05489 -0.70476 0.8534 C -3.10665 -0.86704 -0.5616 C -2.19104 -1.89538 -0.91968 H -0.07015 2.58016 1.7972 H -2.69452 2.31997 1.19235 H -2.89957 1.96271 -1.48382 H -0.39994 1.98603 -2.52173 H 1.33531 2.39714 -0.49407 H -0.7878 -3.12337 0.32541 H -1.84672 -1.77293 2.41387 H -3.64293 -0.00172 1.44047 H -3.73743 -0.3067 -1.24956 H -1.98665 -2.24466 -1.93179 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 40 0 -0.833738 0.049828 -0.011048 2 16 0 0.648130 -0.490674 2.048910 3 16 0 2.414966 0.466095 1.604937 4 16 0 3.265061 -0.644986 0.108237 5 16 0 2.447236 -0.069954 -1.677680 6 16 0 0.646230 -1.054974 -1.832522 7 6 0 -0.490144 2.442234 0.801614 8 6 0 -1.867578 2.293219 0.484033 9 6 0 -1.974345 2.099652 -0.927318 10 6 0 -0.662805 2.124906 -1.473931 11 6 0 0.253019 2.336252 -0.405386 12 6 0 -1.569110 -2.366506 0.270157 13 6 0 -2.114139 -1.642218 1.365954 14 6 0 -3.054886 -0.704760 0.853401 15 6 0 -3.106647 -0.867044 -0.561597 16 6 0 -2.191037 -1.895377 -0.919679 17 1 0 -0.070150 2.580164 1.797195 18 1 0 -2.694519 2.319973 1.192346 19 1 0 -2.899568 1.962705 -1.483815 20 1 0 -0.399939 1.986034 -2.521732 21 1 0 1.335305 2.397142 -0.494073 22 1 0 -0.787799 -3.123369 0.325411 23 1 0 -1.846715 -1.772927 2.413869 24 1 0 -3.642931 -0.001718 1.440468 25 1 0 -3.737427 -0.306700 -1.249564 26 1 0 -1.986645 -2.244658 -1.931793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Zr 0.000000 2 S 2.594514 0.000000 3 S 3.652227 2.057724 0.000000 4 S 4.158984 3.261649 2.048725 0.000000 5 S 3.681956 4.159478 3.326254 2.046704 0.000000 6 S 2.593966 3.922238 4.154299 3.285257 2.058607 7 C 2.549918 3.384282 3.604181 4.910526 4.591970 8 C 2.519272 4.065426 4.789049 5.926066 5.373566 9 C 2.518395 4.737626 5.324178 6.004730 4.982029 10 C 2.544640 4.579325 4.658729 5.060009 3.811991 11 C 2.562085 3.764464 3.494696 4.268956 3.496162 12 C 2.541361 3.405710 5.067359 5.134107 5.019886 13 C 2.529542 3.069627 5.001489 5.613565 5.704548 14 C 2.500035 3.897102 5.644022 6.364006 6.089556 15 C 2.511946 4.588546 6.079419 6.410667 5.720718 16 C 2.540018 4.341265 5.758950 5.691142 5.041856 17 H 3.202407 3.163753 3.268341 4.937388 5.043324 18 H 3.172416 4.450476 5.451049 6.744099 6.355033 19 H 3.177388 5.575426 6.326492 6.880213 5.723425 20 H 3.200095 5.303141 5.221427 5.222186 3.611913 21 H 3.232328 3.908766 3.049664 3.652571 2.953621 22 H 3.191315 3.458818 4.977865 4.755546 4.878644 23 H 3.198246 2.828713 4.881548 5.720004 6.170811 24 H 3.162455 4.361477 6.078159 7.064629 6.842341 25 H 3.176861 5.490618 6.826224 7.140931 6.203982 26 H 3.206731 5.085715 6.263451 5.856713 4.945019 6 7 8 9 10 6 S 0.000000 7 C 4.523326 0.000000 8 C 4.784982 1.421403 0.000000 9 C 4.199818 2.304218 1.428558 0.000000 10 C 3.457426 2.304043 2.305088 1.421112 0.000000 11 C 3.700236 1.421398 2.299967 2.299901 1.423091 12 C 3.324020 4.956873 4.674170 4.641630 4.902654 13 C 4.265529 4.431545 4.040574 4.390926 4.935842 14 C 4.586403 4.060068 3.245614 3.493316 4.375561 15 C 3.966693 4.433481 3.551886 3.196427 3.969444 16 C 3.096715 4.966966 4.429376 4.000909 4.336515 17 H 5.186740 1.089312 2.244433 3.358545 3.355408 18 H 5.630337 2.242072 1.089153 2.249482 3.357819 19 H 4.669118 3.355363 2.246479 1.088339 2.242658 20 H 3.288953 3.355724 3.359010 2.243617 1.089161 21 H 3.766082 2.238996 3.350515 3.351117 2.242025 22 H 3.315324 5.593863 5.525442 5.500652 5.549563 23 H 4.976150 4.712455 4.500916 5.116316 5.631140 24 H 5.497155 4.039938 3.055058 3.578595 4.679466 25 H 4.485109 4.723221 3.641603 3.000472 3.926366 26 H 2.890888 5.628320 5.142249 4.458941 4.588603 11 12 13 14 15 11 C 0.000000 12 C 5.088462 0.000000 13 C 4.956743 1.422118 0.000000 14 C 4.666319 2.304149 1.423567 0.000000 15 C 4.644660 2.303089 2.302481 1.425214 0.000000 16 C 4.913715 1.422837 2.300896 2.303827 1.422685 17 H 2.239485 5.389645 4.710878 4.537634 5.164054 18 H 3.352759 4.907144 4.008234 3.064924 3.661044 19 H 3.352812 4.856810 4.661926 3.549940 2.983429 20 H 2.242304 5.301529 5.587199 5.067607 4.394138 21 H 1.087619 5.631342 5.628036 5.541774 5.512750 22 H 5.605785 1.089193 2.244040 3.356803 3.354824 23 H 5.407627 2.241629 1.089370 2.244041 3.355808 24 H 4.904254 3.355977 2.243657 1.088445 2.246031 25 H 4.860195 3.354691 3.355534 2.246503 1.088654 26 H 5.322664 2.244497 3.354746 3.357042 2.242691 16 17 18 19 20 16 C 0.000000 17 H 5.648897 0.000000 18 H 4.741658 2.705708 0.000000 19 H 3.962961 4.376287 2.707679 0.000000 20 H 4.565080 4.372057 4.378469 2.706651 0.000000 21 H 5.571530 2.694199 4.369147 4.370638 2.700275 22 H 2.242162 5.933924 5.832421 5.796638 5.861967 23 H 3.353520 4.741927 4.354621 5.500490 6.370487 24 H 3.356223 4.422458 2.520178 3.600413 5.492466 25 H 2.241437 5.573656 3.734969 2.430449 4.244275 26 H 1.090022 6.391965 5.576485 4.328512 4.556799 21 22 23 24 25 21 H 0.000000 22 H 5.971195 0.000000 23 H 5.997571 2.703082 0.000000 24 H 5.854896 4.374910 2.703901 0.000000 25 H 5.797770 4.372011 4.375541 2.708914 0.000000 26 H 5.886314 2.702653 4.373430 4.375638 2.699325 26 26 H 0.000000 Stoichiometry C10H10S5Zr Framework group C1[X(C10H10S5Zr)] Deg. of freedom 72 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 40 0 -0.833738 0.049828 -0.011048 2 16 0 0.648130 -0.490674 2.048910 3 16 0 2.414966 0.466095 1.604937 4 16 0 3.265061 -0.644986 0.108237 5 16 0 2.447236 -0.069954 -1.677680 6 16 0 0.646230 -1.054974 -1.832522 7 6 0 -0.490144 2.442234 0.801614 8 6 0 -1.867578 2.293219 0.484033 9 6 0 -1.974345 2.099652 -0.927318 10 6 0 -0.662805 2.124906 -1.473931 11 6 0 0.253019 2.336252 -0.405386 12 6 0 -1.569110 -2.366506 0.270157 13 6 0 -2.114139 -1.642218 1.365954 14 6 0 -3.054886 -0.704760 0.853401 15 6 0 -3.106647 -0.867044 -0.561597 16 6 0 -2.191037 -1.895377 -0.919679 17 1 0 -0.070150 2.580164 1.797195 18 1 0 -2.694519 2.319973 1.192346 19 1 0 -2.899568 1.962705 -1.483815 20 1 0 -0.399939 1.986034 -2.521732 21 1 0 1.335305 2.397142 -0.494073 22 1 0 -0.787799 -3.123369 0.325411 23 1 0 -1.846715 -1.772927 2.413869 24 1 0 -3.642931 -0.001718 1.440468 25 1 0 -3.737427 -0.306700 -1.249564 26 1 0 -1.986645 -2.244658 -1.931793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4557666 0.2712342 0.2659653 Standard basis: def2TZVPP (5D, 7F) There are 821 symmetry adapted cartesian basis functions of A symmetry. There are 716 symmetry adapted basis functions of A symmetry. 716 basis functions, 1118 primitive gaussians, 821 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1914.5775731928 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 96138 LenC2= 30245 LenP2D= 65296. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 716 RedAO= T EigKep= 2.22D-05 NBF= 716 NBsUse= 716 1.00D-06 EigRej= -1.00D+00 NBFU= 716 Defaulting to unpruned grid for atomic number 40. ExpMin= 2.90D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 40. 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. 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. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Inv3: Mode=1 IEnd= 16708800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1606 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1134 620. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02057 SCF Done: E(RMN15L) = -2424.79046859 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0165 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 716 NBasis= 716 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 716 NOA= 81 NOB= 81 NVA= 635 NVB= 635 **** Warning!!: The largest alpha MO coefficient is 0.37087289D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 96138 LenC2= 30245 LenP2D= 65296. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 46 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 40. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.35D-14 1.23D-09 XBig12= 5.71D+02 7.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.35D-14 1.23D-09 XBig12= 1.47D+02 1.96D+00. 78 vectors produced by pass 2 Test12= 6.35D-14 1.23D-09 XBig12= 2.24D+00 1.47D-01. 78 vectors produced by pass 3 Test12= 6.35D-14 1.23D-09 XBig12= 4.83D-02 2.62D-02. 78 vectors produced by pass 4 Test12= 6.35D-14 1.23D-09 XBig12= 2.83D-04 1.57D-03. 78 vectors produced by pass 5 Test12= 6.35D-14 1.23D-09 XBig12= 1.44D-06 8.75D-05. 48 vectors produced by pass 6 Test12= 6.35D-14 1.23D-09 XBig12= 5.64D-09 5.27D-06. 7 vectors produced by pass 7 Test12= 6.35D-14 1.23D-09 XBig12= 1.95D-11 3.51D-07. 3 vectors produced by pass 8 Test12= 6.35D-14 1.23D-09 XBig12= 5.79D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 526 with 81 vectors. Isotropic polarizability for W= 0.000000 361.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.63372 -88.63153 -88.63125 -88.58337 -88.58334 Alpha occ. eigenvalues -- -10.16653 -10.16639 -10.16592 -10.16541 -10.16313 Alpha occ. eigenvalues -- -10.15971 -10.15910 -10.15847 -10.15822 -10.15334 Alpha occ. eigenvalues -- -7.96661 -7.96418 -7.96387 -7.91949 -7.91943 Alpha occ. eigenvalues -- -5.90767 -5.90532 -5.90506 -5.90303 -5.90048 Alpha occ. eigenvalues -- -5.90015 -5.89505 -5.89259 -5.89227 -5.86127 Alpha occ. eigenvalues -- -5.86119 -5.85166 -5.85161 -5.85078 -5.85075 Alpha occ. eigenvalues -- -2.14337 -1.26792 -1.26351 -1.26192 -0.90249 Alpha occ. eigenvalues -- -0.89130 -0.82210 -0.76347 -0.72633 -0.72615 Alpha occ. eigenvalues -- -0.71923 -0.71711 -0.68903 -0.60820 -0.55015 Alpha occ. eigenvalues -- -0.54933 -0.54217 -0.53986 -0.53853 -0.52502 Alpha occ. eigenvalues -- -0.51595 -0.41666 -0.41191 -0.39425 -0.39179 Alpha occ. eigenvalues -- -0.38760 -0.38586 -0.37828 -0.37568 -0.37517 Alpha occ. eigenvalues -- -0.37374 -0.36842 -0.36573 -0.36483 -0.34034 Alpha occ. eigenvalues -- -0.31216 -0.30931 -0.27274 -0.26581 -0.26542 Alpha occ. eigenvalues -- -0.25172 -0.24353 -0.23237 -0.22352 -0.21533 Alpha occ. eigenvalues -- -0.21221 Alpha virt. eigenvalues -- -0.09451 -0.06246 -0.05442 -0.04863 -0.03499 Alpha virt. eigenvalues -- -0.02568 -0.02258 -0.00976 -0.00734 0.00162 Alpha virt. eigenvalues -- 0.01338 0.02308 0.03312 0.03440 0.03832 Alpha virt. eigenvalues -- 0.04036 0.04489 0.06615 0.07885 0.08425 Alpha virt. eigenvalues -- 0.08848 0.09182 0.09424 0.10257 0.12671 Alpha virt. eigenvalues -- 0.12828 0.13689 0.13991 0.14228 0.14856 Alpha virt. eigenvalues -- 0.15278 0.15799 0.16155 0.16705 0.17094 Alpha virt. eigenvalues -- 0.18273 0.18588 0.18852 0.19265 0.19962 Alpha virt. eigenvalues -- 0.20405 0.20606 0.21312 0.21841 0.22224 Alpha virt. eigenvalues -- 0.22533 0.22916 0.23383 0.24218 0.24832 Alpha virt. eigenvalues -- 0.25020 0.25122 0.25422 0.27125 0.27835 Alpha virt. eigenvalues -- 0.28528 0.29522 0.30023 0.31027 0.31572 Alpha virt. eigenvalues -- 0.32122 0.32878 0.33342 0.33536 0.33687 Alpha virt. eigenvalues -- 0.33954 0.34179 0.34384 0.34938 0.35100 Alpha virt. eigenvalues -- 0.36259 0.36828 0.37857 0.38233 0.38660 Alpha virt. eigenvalues -- 0.39619 0.40391 0.40803 0.41959 0.42014 Alpha virt. eigenvalues -- 0.42363 0.42421 0.42901 0.43524 0.44241 Alpha virt. eigenvalues -- 0.44991 0.45180 0.45508 0.45906 0.46465 Alpha virt. eigenvalues -- 0.46672 0.47365 0.47862 0.48508 0.48866 Alpha virt. eigenvalues -- 0.49563 0.50418 0.50900 0.51100 0.51860 Alpha virt. eigenvalues -- 0.52515 0.53340 0.53869 0.54504 0.55080 Alpha virt. eigenvalues -- 0.55788 0.56066 0.56499 0.57452 0.57596 Alpha virt. eigenvalues -- 0.57792 0.58345 0.58701 0.59081 0.59774 Alpha virt. eigenvalues -- 0.60389 0.61910 0.62737 0.63141 0.63789 Alpha virt. eigenvalues -- 0.64010 0.65236 0.65640 0.66880 0.67140 Alpha virt. eigenvalues -- 0.67949 0.68536 0.68864 0.69488 0.71173 Alpha virt. eigenvalues -- 0.71815 0.72640 0.73422 0.75050 0.75936 Alpha virt. eigenvalues -- 0.77796 0.78341 0.78478 0.79106 0.79422 Alpha virt. eigenvalues -- 0.80697 0.82114 0.82477 0.83175 0.83616 Alpha virt. eigenvalues -- 0.86259 0.86570 0.88560 0.90076 0.90312 Alpha virt. eigenvalues -- 0.91097 0.91196 0.93473 0.93999 0.94553 Alpha virt. eigenvalues -- 0.95474 0.95985 0.96912 0.97351 0.98572 Alpha virt. eigenvalues -- 0.99203 0.99616 1.00671 1.01891 1.02618 Alpha virt. eigenvalues -- 1.03962 1.05741 1.05833 1.07010 1.07854 Alpha virt. eigenvalues -- 1.09042 1.09745 1.10209 1.10417 1.11591 Alpha virt. eigenvalues -- 1.13791 1.14283 1.16171 1.16906 1.18055 Alpha virt. eigenvalues -- 1.19549 1.19757 1.19905 1.20458 1.21303 Alpha virt. eigenvalues -- 1.21688 1.22695 1.24431 1.24672 1.26389 Alpha virt. eigenvalues -- 1.27382 1.29393 1.30054 1.30443 1.31016 Alpha virt. eigenvalues -- 1.31633 1.32699 1.34195 1.34295 1.34719 Alpha virt. eigenvalues -- 1.35099 1.35251 1.35857 1.36453 1.37117 Alpha virt. eigenvalues -- 1.38954 1.39451 1.39901 1.40585 1.41146 Alpha virt. eigenvalues -- 1.41607 1.43607 1.43827 1.44595 1.44729 Alpha virt. eigenvalues -- 1.45477 1.45667 1.46669 1.46917 1.48443 Alpha virt. eigenvalues -- 1.48783 1.49025 1.50541 1.50973 1.52318 Alpha virt. eigenvalues -- 1.52778 1.53142 1.53729 1.54286 1.54989 Alpha virt. eigenvalues -- 1.56871 1.57788 1.58410 1.60119 1.60332 Alpha virt. eigenvalues -- 1.61111 1.61521 1.62159 1.62792 1.63579 Alpha virt. eigenvalues -- 1.63961 1.65217 1.65354 1.65918 1.66487 Alpha virt. eigenvalues -- 1.66967 1.67242 1.67521 1.68307 1.68555 Alpha virt. eigenvalues -- 1.69307 1.70192 1.70571 1.71096 1.71458 Alpha virt. eigenvalues -- 1.72128 1.73047 1.74205 1.74376 1.75186 Alpha virt. eigenvalues -- 1.75653 1.77208 1.77578 1.78676 1.79572 Alpha virt. eigenvalues -- 1.80506 1.81334 1.81745 1.82033 1.83107 Alpha virt. eigenvalues -- 1.83688 1.85107 1.85600 1.85689 1.86933 Alpha virt. eigenvalues -- 1.87074 1.88026 1.89029 1.89473 1.90823 Alpha virt. eigenvalues -- 1.91001 1.91958 1.92497 1.93001 1.93493 Alpha virt. eigenvalues -- 1.94066 1.94813 1.95984 1.96754 1.97396 Alpha virt. eigenvalues -- 1.98196 1.98905 1.99581 2.01132 2.02202 Alpha virt. eigenvalues -- 2.02728 2.03566 2.03771 2.05671 2.06241 Alpha virt. eigenvalues -- 2.06687 2.07568 2.07866 2.08631 2.08741 Alpha virt. eigenvalues -- 2.11461 2.12168 2.13374 2.13595 2.13873 Alpha virt. eigenvalues -- 2.15288 2.15589 2.16770 2.18160 2.20579 Alpha virt. eigenvalues -- 2.21646 2.22356 2.23616 2.25943 2.27170 Alpha virt. eigenvalues -- 2.28132 2.28688 2.29417 2.30378 2.32805 Alpha virt. eigenvalues -- 2.34392 2.35248 2.35771 2.36096 2.36941 Alpha virt. eigenvalues -- 2.38620 2.39015 2.43598 2.43634 2.46177 Alpha virt. eigenvalues -- 2.46560 2.49215 2.50316 2.50679 2.52243 Alpha virt. eigenvalues -- 2.54600 2.55848 2.56355 2.57147 2.58387 Alpha virt. eigenvalues -- 2.59842 2.60667 2.61010 2.62310 2.63506 Alpha virt. eigenvalues -- 2.63666 2.64240 2.64709 2.65671 2.66496 Alpha virt. eigenvalues -- 2.67678 2.68558 2.69441 2.70578 2.73297 Alpha virt. eigenvalues -- 2.75099 2.77242 2.78269 2.79769 2.80092 Alpha virt. eigenvalues -- 2.81997 2.85990 2.88489 2.90307 2.91418 Alpha virt. eigenvalues -- 2.92098 2.92889 2.93471 2.94041 2.94473 Alpha virt. eigenvalues -- 2.95020 2.95434 2.97537 2.97833 2.99109 Alpha virt. eigenvalues -- 2.99845 3.00023 3.01175 3.04328 3.09174 Alpha virt. eigenvalues -- 3.11083 3.12890 3.14068 3.19036 3.20801 Alpha virt. eigenvalues -- 3.22293 3.22785 3.24661 3.24909 3.26386 Alpha virt. eigenvalues -- 3.27395 3.28142 3.28863 3.30762 3.30917 Alpha virt. eigenvalues -- 3.31526 3.32944 3.33362 3.35953 3.36487 Alpha virt. eigenvalues -- 3.36707 3.38348 3.39703 3.39993 3.40924 Alpha virt. eigenvalues -- 3.42235 3.42535 3.44308 3.44469 3.44869 Alpha virt. eigenvalues -- 3.46857 3.47308 3.47882 3.49242 3.49482 Alpha virt. eigenvalues -- 3.50015 3.50233 3.51598 3.52511 3.53744 Alpha virt. eigenvalues -- 3.54773 3.55820 3.56767 3.57163 3.57539 Alpha virt. eigenvalues -- 3.57933 3.58348 3.58998 3.60496 3.60568 Alpha virt. eigenvalues -- 3.61361 3.61971 3.63989 3.65380 3.66336 Alpha virt. eigenvalues -- 3.67340 3.67533 3.68297 3.69376 3.70964 Alpha virt. eigenvalues -- 3.72033 3.73392 3.76059 3.77848 3.78853 Alpha virt. eigenvalues -- 3.79201 3.81878 3.82267 3.83301 3.86248 Alpha virt. eigenvalues -- 3.86777 3.87292 3.88878 3.93585 3.94274 Alpha virt. eigenvalues -- 3.94884 3.97494 3.98187 3.98499 4.00208 Alpha virt. eigenvalues -- 4.01098 4.02291 4.03327 4.03996 4.04631 Alpha virt. eigenvalues -- 4.14075 4.14762 4.15369 4.15969 4.16746 Alpha virt. eigenvalues -- 4.17558 4.17910 4.18847 4.20021 4.20185 Alpha virt. eigenvalues -- 4.21972 4.22649 4.29584 4.30596 4.33796 Alpha virt. eigenvalues -- 4.43585 4.44784 4.45841 4.47278 4.47959 Alpha virt. eigenvalues -- 4.48261 4.48923 4.50863 4.51130 4.51370 Alpha virt. eigenvalues -- 4.51865 4.52794 4.53655 4.53881 4.53971 Alpha virt. eigenvalues -- 4.54948 4.55387 4.60228 4.62201 4.63529 Alpha virt. eigenvalues -- 4.63883 4.66762 4.67247 4.70603 4.71199 Alpha virt. eigenvalues -- 4.71514 4.71850 4.72345 4.72694 4.75192 Alpha virt. eigenvalues -- 4.78516 4.80627 4.81206 4.83111 4.85632 Alpha virt. eigenvalues -- 4.86270 4.86907 4.87940 4.91617 4.99596 Alpha virt. eigenvalues -- 5.02955 5.04586 5.04782 5.08682 5.10555 Alpha virt. eigenvalues -- 5.11049 5.13988 5.14835 5.15316 5.15804 Alpha virt. eigenvalues -- 5.19756 5.19965 5.20147 5.20697 5.22199 Alpha virt. eigenvalues -- 5.22781 5.23438 5.24149 5.28229 5.55826 Alpha virt. eigenvalues -- 5.56776 5.57281 5.57915 5.58333 5.58715 Alpha virt. eigenvalues -- 5.59267 5.60793 5.62193 5.64243 5.65519 Alpha virt. eigenvalues -- 5.65971 5.67569 5.69301 5.70260 5.70583 Alpha virt. eigenvalues -- 5.72254 5.72985 5.77846 5.85104 6.04281 Alpha virt. eigenvalues -- 6.04670 6.06714 6.09028 6.23125 6.24667 Alpha virt. eigenvalues -- 6.24971 6.26664 6.31498 6.32178 6.33175 Alpha virt. eigenvalues -- 6.35432 6.90617 6.91062 6.95309 6.95722 Alpha virt. eigenvalues -- 6.97519 6.97854 7.00047 7.00754 7.01397 Alpha virt. eigenvalues -- 7.02375 7.02431 7.02563 7.03074 7.03739 Alpha virt. eigenvalues -- 7.05751 7.06013 7.06337 7.07031 7.09538 Alpha virt. eigenvalues -- 7.09606 7.10789 7.13339 7.14409 7.17979 Alpha virt. eigenvalues -- 7.19572 7.22157 7.23734 9.15227 9.18855 Alpha virt. eigenvalues -- 9.22883 9.23778 9.28225 9.29558 9.31010 Alpha virt. eigenvalues -- 9.37791 9.39039 9.57939 9.58632 9.65673 Alpha virt. eigenvalues -- 9.67880 9.73534 9.75710 19.13963 19.19101 Alpha virt. eigenvalues -- 19.26976 19.47411 19.49878 21.58928 23.15584 Alpha virt. eigenvalues -- 23.19234 23.45238 23.46563 23.48115 23.48586 Alpha virt. eigenvalues -- 23.82721 23.83441 23.85427 23.87994 72.94483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Zr 10.017479 0.254317 -0.033424 -0.029357 -0.034498 0.245591 2 S 0.254317 16.056139 0.198080 -0.064407 0.002952 -0.012385 3 S -0.033424 0.198080 15.743478 0.250909 -0.068669 0.003038 4 S -0.029357 -0.064407 0.250909 15.704183 0.253609 -0.061457 5 S -0.034498 0.002952 -0.068669 0.253609 15.741409 0.199886 6 S 0.245591 -0.012385 0.003038 -0.061457 0.199886 16.064138 7 C 0.055650 -0.014690 -0.008001 -0.001326 -0.002001 -0.003849 8 C 0.065505 -0.021837 0.005073 -0.000112 -0.000047 0.009541 9 C 0.062362 0.009082 -0.000563 0.000075 0.002512 -0.018486 10 C 0.064379 -0.002689 -0.000326 0.000362 0.000115 -0.001120 11 C 0.116233 -0.010788 -0.023304 -0.000845 -0.028959 -0.015577 12 C 0.056763 0.001336 0.000487 -0.000692 0.000323 0.000737 13 C 0.098321 -0.028261 -0.001072 0.000307 0.000067 -0.004203 14 C 0.028505 -0.006024 0.000536 -0.000064 -0.000011 0.000301 15 C 0.038590 0.000502 -0.000036 -0.000037 0.000506 -0.003689 16 C 0.089729 -0.003387 0.000079 0.000270 -0.001125 -0.032803 17 H 0.013686 0.013542 -0.002873 0.000455 -0.000065 -0.000145 18 H 0.011529 -0.001184 0.000038 -0.000004 0.000010 -0.000081 19 H 0.010933 -0.000068 0.000011 -0.000003 0.000016 -0.000762 20 H 0.016976 -0.000165 -0.000057 0.000326 -0.002801 0.012781 21 H 0.014520 -0.002606 0.009876 -0.001289 0.012384 -0.005091 22 H 0.011161 -0.002476 0.000383 -0.000428 0.000476 -0.000898 23 H 0.008880 0.005247 0.000379 -0.000005 -0.000022 -0.000326 24 H 0.017773 -0.000155 -0.000001 -0.000001 -0.000001 -0.000085 25 H 0.017188 -0.000097 -0.000001 -0.000001 0.000000 -0.000092 26 H 0.007718 -0.000256 -0.000017 0.000006 0.000363 0.003044 7 8 9 10 11 12 1 Zr 0.055650 0.065505 0.062362 0.064379 0.116233 0.056763 2 S -0.014690 -0.021837 0.009082 -0.002689 -0.010788 0.001336 3 S -0.008001 0.005073 -0.000563 -0.000326 -0.023304 0.000487 4 S -0.001326 -0.000112 0.000075 0.000362 -0.000845 -0.000692 5 S -0.002001 -0.000047 0.002512 0.000115 -0.028959 0.000323 6 S -0.003849 0.009541 -0.018486 -0.001120 -0.015577 0.000737 7 C 4.957918 0.415587 -0.014785 -0.052119 0.429421 -0.000378 8 C 0.415587 4.970355 0.395957 0.002468 -0.070604 0.000596 9 C -0.014785 0.395957 4.954893 0.414668 -0.032807 0.001347 10 C -0.052119 0.002468 0.414668 4.969169 0.392389 -0.000576 11 C 0.429421 -0.070604 -0.032807 0.392389 4.955118 -0.001183 12 C -0.000378 0.000596 0.001347 -0.000576 -0.001183 4.893836 13 C 0.003290 -0.013192 0.000021 0.002879 0.000188 0.458585 14 C -0.013627 0.034826 -0.013042 -0.004200 0.003052 -0.052768 15 C -0.004485 -0.014513 0.033477 -0.013084 0.003570 -0.044391 16 C 0.004087 0.000401 -0.012276 0.002582 -0.000902 0.448971 17 H 0.394694 -0.012240 0.001119 0.005559 -0.031309 -0.000055 18 H -0.020286 0.397095 -0.023781 0.004917 0.003532 0.000234 19 H 0.004557 -0.022811 0.393521 -0.019025 0.005114 0.000298 20 H 0.006492 0.001114 -0.009947 0.387575 -0.031994 -0.000060 21 H -0.032925 0.005602 0.005079 -0.027317 0.403991 0.000142 22 H -0.000016 -0.000052 0.000005 -0.000058 -0.000011 0.399379 23 H 0.000069 0.000161 0.000039 -0.000006 -0.000042 -0.017776 24 H -0.000899 0.000862 -0.002254 -0.000119 0.000426 0.002698 25 H -0.000040 -0.001824 0.000624 -0.001181 0.000446 0.002701 26 H 0.000003 0.000045 0.000175 0.000065 -0.000075 -0.022474 13 14 15 16 17 18 1 Zr 0.098321 0.028505 0.038590 0.089729 0.013686 0.011529 2 S -0.028261 -0.006024 0.000502 -0.003387 0.013542 -0.001184 3 S -0.001072 0.000536 -0.000036 0.000079 -0.002873 0.000038 4 S 0.000307 -0.000064 -0.000037 0.000270 0.000455 -0.000004 5 S 0.000067 -0.000011 0.000506 -0.001125 -0.000065 0.000010 6 S -0.004203 0.000301 -0.003689 -0.032803 -0.000145 -0.000081 7 C 0.003290 -0.013627 -0.004485 0.004087 0.394694 -0.020286 8 C -0.013192 0.034826 -0.014513 0.000401 -0.012240 0.397095 9 C 0.000021 -0.013042 0.033477 -0.012276 0.001119 -0.023781 10 C 0.002879 -0.004200 -0.013084 0.002582 0.005559 0.004917 11 C 0.000188 0.003052 0.003570 -0.000902 -0.031309 0.003532 12 C 0.458585 -0.052768 -0.044391 0.448971 -0.000055 0.000234 13 C 4.911214 0.400686 -0.050691 -0.062621 0.000200 -0.000683 14 C 0.400686 4.973670 0.463753 -0.044815 0.000229 0.001924 15 C -0.050691 0.463753 4.950811 0.404624 -0.000037 -0.002572 16 C -0.062621 -0.044815 0.404624 4.929637 -0.000049 0.000031 17 H 0.000200 0.000229 -0.000037 -0.000049 0.504967 0.000105 18 H -0.000683 0.001924 -0.002572 0.000031 0.000105 0.497881 19 H 0.000211 -0.003196 0.001525 -0.001178 -0.000228 0.000573 20 H -0.000132 0.000079 0.000332 0.000407 -0.000131 -0.000221 21 H 0.000010 -0.000094 -0.000009 -0.000069 -0.000945 -0.000132 22 H -0.022657 0.004863 0.006328 -0.023698 0.000002 -0.000002 23 H 0.389000 -0.008312 -0.001975 0.005728 -0.000001 0.000004 24 H -0.010653 0.382441 -0.021730 0.003685 -0.000054 -0.000634 25 H 0.003819 -0.020055 0.380779 -0.009611 -0.000006 0.000096 26 H 0.005347 -0.000996 -0.011596 0.397984 0.000000 0.000002 19 20 21 22 23 24 1 Zr 0.010933 0.016976 0.014520 0.011161 0.008880 0.017773 2 S -0.000068 -0.000165 -0.002606 -0.002476 0.005247 -0.000155 3 S 0.000011 -0.000057 0.009876 0.000383 0.000379 -0.000001 4 S -0.000003 0.000326 -0.001289 -0.000428 -0.000005 -0.000001 5 S 0.000016 -0.002801 0.012384 0.000476 -0.000022 -0.000001 6 S -0.000762 0.012781 -0.005091 -0.000898 -0.000326 -0.000085 7 C 0.004557 0.006492 -0.032925 -0.000016 0.000069 -0.000899 8 C -0.022811 0.001114 0.005602 -0.000052 0.000161 0.000862 9 C 0.393521 -0.009947 0.005079 0.000005 0.000039 -0.002254 10 C -0.019025 0.387575 -0.027317 -0.000058 -0.000006 -0.000119 11 C 0.005114 -0.031994 0.403991 -0.000011 -0.000042 0.000426 12 C 0.000298 -0.000060 0.000142 0.399379 -0.017776 0.002698 13 C 0.000211 -0.000132 0.000010 -0.022657 0.389000 -0.010653 14 C -0.003196 0.000079 -0.000094 0.004863 -0.008312 0.382441 15 C 0.001525 0.000332 -0.000009 0.006328 -0.001975 -0.021730 16 C -0.001178 0.000407 -0.000069 -0.023698 0.005728 0.003685 17 H -0.000228 -0.000131 -0.000945 0.000002 -0.000001 -0.000054 18 H 0.000573 -0.000221 -0.000132 -0.000002 0.000004 -0.000634 19 H 0.500340 -0.000155 -0.000135 -0.000002 0.000002 0.000122 20 H -0.000155 0.498075 -0.001441 0.000002 -0.000000 -0.000008 21 H -0.000135 -0.001441 0.497421 -0.000002 -0.000002 0.000005 22 H -0.000002 0.000002 -0.000002 0.487150 0.000506 -0.000254 23 H 0.000002 -0.000000 -0.000002 0.000506 0.477743 0.001096 24 H 0.000122 -0.000008 0.000005 -0.000254 0.001096 0.492979 25 H -0.001183 -0.000048 0.000007 -0.000252 -0.000218 0.000871 26 H -0.000020 0.000027 -0.000004 0.000471 -0.000141 -0.000220 25 26 1 Zr 0.017188 0.007718 2 S -0.000097 -0.000256 3 S -0.000001 -0.000017 4 S -0.000001 0.000006 5 S 0.000000 0.000363 6 S -0.000092 0.003044 7 C -0.000040 0.000003 8 C -0.001824 0.000045 9 C 0.000624 0.000175 10 C -0.001181 0.000065 11 C 0.000446 -0.000075 12 C 0.002701 -0.022474 13 C 0.003819 0.005347 14 C -0.020055 -0.000996 15 C 0.380779 -0.011596 16 C -0.009611 0.397984 17 H -0.000006 0.000000 18 H 0.000096 0.000002 19 H -0.001183 -0.000020 20 H -0.000048 0.000027 21 H 0.000007 -0.000004 22 H -0.000252 0.000471 23 H -0.000218 -0.000141 24 H 0.000871 -0.000220 25 H 0.495405 0.001222 26 H 0.001222 0.477469 Mulliken charges: 1 1 Zr 0.773494 2 S -0.369721 3 S -0.074024 4 S -0.050475 5 S -0.076429 6 S -0.378009 7 C -0.102342 8 C -0.147954 9 C -0.147012 10 C -0.125308 11 C -0.065081 12 C -0.128080 13 C -0.079979 14 C -0.127659 15 C -0.115952 16 C -0.095680 17 H 0.113582 18 H 0.131612 19 H 0.131544 20 H 0.122974 21 H 0.123025 22 H 0.140080 23 H 0.139974 24 H 0.134111 25 H 0.131452 26 H 0.141859 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Zr 0.773494 2 S -0.369721 3 S -0.074024 4 S -0.050475 5 S -0.076429 6 S -0.378009 7 C 0.011239 8 C -0.016343 9 C -0.015468 10 C -0.002334 11 C 0.057943 12 C 0.012001 13 C 0.059995 14 C 0.006452 15 C 0.015500 16 C 0.046179 APT charges: 1 1 Zr 1.537456 2 S -0.537878 3 S -0.052050 4 S -0.007879 5 S -0.042570 6 S -0.547160 7 C -0.103512 8 C -0.153653 9 C -0.142952 10 C -0.097269 11 C -0.177366 12 C -0.135755 13 C -0.119074 14 C -0.126735 15 C -0.122920 16 C -0.113409 17 H 0.091671 18 H 0.083946 19 H 0.083674 20 H 0.087601 21 H 0.112741 22 H 0.095684 23 H 0.104242 24 H 0.090279 25 H 0.090161 26 H 0.102727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Zr 1.537456 2 S -0.537878 3 S -0.052050 4 S -0.007879 5 S -0.042570 6 S -0.547160 7 C -0.011841 8 C -0.069707 9 C -0.059278 10 C -0.009669 11 C -0.064626 12 C -0.040070 13 C -0.014832 14 C -0.036456 15 C -0.032759 16 C -0.010682 Electronic spatial extent (au): = 4821.1292 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2370 Y= 2.4095 Z= -0.3733 Tot= 8.5903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.0007 YY= -150.9729 ZZ= -152.7858 XY= 1.1427 XZ= 0.0179 YZ= -0.3580 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2525 YY= -1.7198 ZZ= -3.5326 XY= 1.1427 XZ= 0.0179 YZ= -0.3580 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -73.4486 YYY= -15.0952 ZZZ= -6.0132 XYY= -6.3531 XXY= 22.0799 XXZ= -3.3259 XZZ= -36.1877 YZZ= 12.7514 YYZ= 5.8453 XYZ= -4.2060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3530.9390 YYYY= -1849.0663 ZZZZ= -1633.4814 XXXY= -72.7988 XXXZ= 11.9783 YYYX= 12.1931 YYYZ= 19.7311 ZZZX= -4.8454 ZZZY= -10.0036 XXYY= -911.2117 XXZZ= -837.2810 YYZZ= -546.8726 XXYZ= 7.1662 YYXZ= 2.4601 ZZXY= 12.0387 N-N= 1.914577573193D+03 E-N=-9.548021761803D+03 KE= 2.385446593743D+03 Exact polarizability: 415.126 3.620 314.194 -0.459 7.333 356.136 Approx polarizability: 589.801 13.667 442.600 -2.106 17.044 541.780 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 32896 NPrTT= 96138 LenC2= 30245 LenP2D= 65296. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Defaulting to unpruned grid for atomic number 40. Full mass-weighted force constant matrix: Low frequencies --- -20.8739 0.0009 0.0010 0.0024 33.7805 42.6010 Low frequencies --- 49.4410 69.2887 80.2307 Diagonal vibrational polarizability: 38.1194431 33.4088357 27.2087434 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 -- 45.3119 68.8052 79.8187 Red. masses -- 3.5825 4.5039 8.5862 Frc consts -- 0.0043 0.0126 0.0322 IR Inten -- 0.0776 0.1527 0.2979 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.06 0.00 2 16 0.00 0.01 0.01 0.01 -0.05 -0.00 0.01 -0.09 -0.02 3 16 0.00 0.01 0.01 0.00 -0.03 0.00 -0.11 0.15 0.01 4 16 -0.01 0.03 -0.01 0.00 0.07 -0.08 0.05 0.26 0.01 5 16 -0.03 0.02 -0.00 -0.07 0.09 -0.05 -0.04 0.00 -0.04 6 16 -0.02 -0.02 0.01 -0.02 -0.00 -0.00 0.02 -0.12 0.06 7 6 -0.09 0.01 0.01 -0.06 -0.02 0.07 0.25 -0.09 -0.01 8 6 -0.06 -0.00 -0.14 -0.03 -0.02 -0.09 0.21 0.03 0.11 9 6 0.10 -0.02 -0.15 0.13 -0.02 -0.10 0.07 0.03 0.12 10 6 0.16 -0.03 -0.01 0.19 -0.03 0.05 0.03 -0.07 0.01 11 6 0.04 -0.01 0.09 0.07 -0.02 0.15 0.14 -0.15 -0.07 12 6 -0.01 -0.03 -0.13 -0.04 0.02 0.17 -0.16 -0.03 -0.08 13 6 0.10 -0.12 -0.02 -0.12 0.12 0.07 -0.09 -0.03 -0.05 14 6 0.07 -0.05 0.15 -0.08 0.08 -0.09 -0.04 0.06 -0.01 15 6 -0.06 0.08 0.14 0.03 -0.05 -0.08 -0.07 0.10 -0.02 16 6 -0.11 0.09 -0.04 0.06 -0.08 0.08 -0.14 0.05 -0.06 17 1 -0.20 0.02 0.05 -0.17 -0.03 0.11 0.35 -0.12 -0.04 18 1 -0.14 0.01 -0.24 -0.11 -0.01 -0.18 0.28 0.08 0.19 19 1 0.17 -0.02 -0.26 0.19 -0.02 -0.21 0.01 0.11 0.20 20 1 0.28 -0.04 0.02 0.31 -0.03 0.08 -0.07 -0.09 -0.01 21 1 0.05 0.00 0.21 0.08 -0.02 0.27 0.13 -0.21 -0.16 22 1 -0.03 -0.05 -0.27 -0.04 0.02 0.31 -0.21 -0.09 -0.12 23 1 0.18 -0.22 -0.06 -0.20 0.22 0.10 -0.09 -0.08 -0.06 24 1 0.13 -0.10 0.26 -0.13 0.13 -0.21 0.02 0.08 0.02 25 1 -0.11 0.15 0.24 0.10 -0.10 -0.18 -0.04 0.16 0.01 26 1 -0.20 0.18 -0.09 0.13 -0.18 0.13 -0.17 0.08 -0.08 4 5 6 A A A Frequencies -- 123.6320 129.4252 132.1315 Red. masses -- 10.2536 8.5342 13.7438 Frc consts -- 0.0923 0.0842 0.1414 IR Inten -- 0.9445 1.4983 6.9947 Atom AN X Y Z X Y Z X Y Z 1 40 -0.01 0.02 0.09 -0.02 0.00 0.09 -0.08 -0.01 0.01 2 16 0.08 0.20 0.11 -0.02 -0.04 0.11 0.14 -0.02 -0.07 3 16 0.09 0.10 -0.11 0.03 -0.13 0.08 0.24 -0.12 0.02 4 16 -0.02 -0.05 -0.06 -0.06 -0.01 -0.06 0.30 0.02 -0.05 5 16 -0.08 -0.11 -0.05 -0.08 0.18 0.01 0.09 0.08 0.06 6 16 -0.08 -0.09 0.13 -0.04 0.13 0.05 0.13 -0.03 0.19 7 6 -0.03 0.03 0.09 0.17 0.08 -0.23 -0.15 -0.00 -0.06 8 6 -0.02 0.03 0.05 0.14 0.11 -0.12 -0.15 -0.02 -0.06 9 6 0.03 0.01 0.05 0.03 -0.04 -0.09 -0.15 -0.05 -0.05 10 6 0.06 -0.02 0.09 -0.01 -0.15 -0.19 -0.15 -0.06 -0.05 11 6 0.02 0.00 0.12 0.07 -0.07 -0.27 -0.15 -0.04 -0.05 12 6 0.03 -0.04 -0.19 0.05 -0.04 -0.05 -0.23 0.04 -0.04 13 6 -0.09 -0.12 -0.20 -0.01 -0.10 -0.03 -0.20 0.05 -0.04 14 6 -0.07 -0.11 -0.23 -0.02 -0.10 -0.02 -0.16 0.09 -0.03 15 6 0.06 -0.04 -0.25 0.03 -0.04 -0.03 -0.16 0.12 -0.03 16 6 0.12 0.02 -0.22 0.08 0.00 -0.05 -0.19 0.09 -0.04 17 1 -0.06 0.05 0.10 0.25 0.17 -0.28 -0.15 0.02 -0.06 18 1 -0.04 0.03 0.02 0.18 0.20 -0.06 -0.15 -0.01 -0.06 19 1 0.05 0.01 0.02 -0.02 -0.05 -0.01 -0.14 -0.06 -0.05 20 1 0.09 -0.04 0.10 -0.09 -0.27 -0.19 -0.15 -0.09 -0.05 21 1 0.02 -0.01 0.15 0.07 -0.11 -0.34 -0.15 -0.05 -0.04 22 1 0.04 -0.02 -0.17 0.07 -0.02 -0.05 -0.27 -0.01 -0.05 23 1 -0.17 -0.17 -0.19 -0.04 -0.14 -0.03 -0.19 0.04 -0.04 24 1 -0.15 -0.16 -0.25 -0.04 -0.12 -0.01 -0.13 0.11 -0.02 25 1 0.11 -0.01 -0.28 0.04 -0.03 -0.03 -0.13 0.15 -0.02 26 1 0.21 0.08 -0.22 0.11 0.05 -0.05 -0.20 0.10 -0.05 7 8 9 A A A Frequencies -- 156.2414 164.7935 170.8461 Red. masses -- 16.1187 10.0998 14.6142 Frc consts -- 0.2318 0.1616 0.2513 IR Inten -- 1.5011 2.9740 6.8166 Atom AN X Y Z X Y Z X Y Z 1 40 -0.06 -0.10 0.04 0.16 -0.07 -0.01 0.08 0.03 0.18 2 16 0.05 0.21 0.03 0.03 0.09 0.17 -0.00 -0.27 0.03 3 16 0.05 0.17 -0.10 0.05 -0.01 0.08 -0.22 0.06 -0.16 4 16 -0.06 -0.12 0.06 -0.11 -0.01 -0.01 0.04 0.03 -0.00 5 16 0.23 0.02 -0.02 -0.11 0.09 0.02 0.18 -0.17 -0.14 6 16 0.04 0.35 -0.21 -0.02 -0.05 -0.11 0.03 0.10 -0.03 7 6 0.09 -0.13 0.03 -0.07 -0.05 -0.02 -0.18 0.09 -0.07 8 6 0.09 -0.10 0.01 -0.07 -0.21 0.03 -0.16 -0.02 -0.12 9 6 0.11 -0.10 0.00 -0.09 -0.19 0.03 -0.09 -0.10 -0.11 10 6 0.12 -0.15 0.03 -0.12 -0.03 -0.02 -0.08 -0.08 -0.06 11 6 0.11 -0.18 0.04 -0.10 0.07 -0.05 -0.13 0.04 -0.04 12 6 -0.20 -0.05 0.04 -0.16 0.02 -0.05 -0.04 0.05 -0.01 13 6 -0.19 -0.04 0.04 -0.06 0.10 -0.05 -0.10 -0.01 -0.01 14 6 -0.17 -0.02 0.03 0.06 0.22 -0.05 -0.01 0.08 -0.02 15 6 -0.16 -0.02 0.03 0.03 0.21 -0.04 0.10 0.17 -0.03 16 6 -0.17 -0.03 0.03 -0.11 0.10 -0.05 0.09 0.16 -0.03 17 1 0.07 -0.14 0.03 -0.06 -0.01 -0.04 -0.23 0.19 -0.06 18 1 0.08 -0.05 -0.01 -0.04 -0.30 0.06 -0.19 0.01 -0.16 19 1 0.11 -0.07 -0.02 -0.09 -0.26 0.05 -0.06 -0.19 -0.14 20 1 0.13 -0.17 0.04 -0.14 0.02 -0.03 -0.03 -0.15 -0.04 21 1 0.11 -0.22 0.05 -0.11 0.20 -0.08 -0.13 0.08 -0.02 22 1 -0.23 -0.09 0.05 -0.27 -0.09 -0.05 -0.08 0.01 -0.00 23 1 -0.19 -0.04 0.04 -0.08 0.07 -0.05 -0.20 -0.10 0.01 24 1 -0.15 0.00 0.02 0.13 0.28 -0.05 -0.03 0.06 -0.02 25 1 -0.14 0.00 0.03 0.08 0.27 -0.04 0.17 0.23 -0.04 26 1 -0.16 -0.03 0.03 -0.16 0.07 -0.05 0.15 0.23 -0.04 10 11 12 A A A Frequencies -- 202.6703 231.7753 265.0836 Red. masses -- 27.0007 25.0610 5.8449 Frc consts -- 0.6534 0.7932 0.2420 IR Inten -- 0.6730 20.2306 10.4447 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 -0.01 -0.03 -0.08 0.04 -0.01 0.03 -0.02 0.01 2 16 -0.36 0.24 0.25 -0.01 0.08 0.26 -0.06 0.03 0.03 3 16 -0.19 -0.23 -0.17 0.15 -0.15 0.44 -0.02 -0.04 -0.02 4 16 -0.07 -0.05 -0.23 0.08 0.29 -0.03 0.11 0.03 -0.01 5 16 0.23 0.19 -0.30 0.12 -0.32 -0.34 -0.00 -0.02 0.01 6 16 0.38 -0.14 0.22 -0.05 0.00 -0.30 -0.02 -0.01 -0.06 7 6 0.02 -0.05 0.09 -0.04 -0.04 0.01 0.03 0.22 -0.02 8 6 0.01 0.00 0.10 -0.04 0.03 -0.00 0.05 0.06 0.00 9 6 -0.01 0.03 0.10 -0.04 0.04 -0.01 0.05 0.02 0.01 10 6 -0.01 -0.01 0.09 -0.04 -0.02 0.00 0.04 0.18 -0.01 11 6 0.01 -0.06 0.08 -0.03 -0.08 0.01 0.02 0.33 -0.03 12 6 0.01 0.01 0.02 0.10 0.09 -0.02 -0.16 -0.20 0.03 13 6 0.03 -0.00 0.05 0.03 0.03 -0.01 -0.12 -0.15 0.02 14 6 0.02 -0.00 0.10 -0.07 -0.07 0.00 -0.03 -0.07 0.01 15 6 -0.00 0.04 0.09 -0.07 -0.06 0.00 -0.03 -0.08 0.01 16 6 -0.02 0.03 0.05 0.02 0.03 -0.01 -0.10 -0.15 0.02 17 1 0.03 -0.08 0.09 -0.04 -0.07 0.01 0.03 0.30 -0.03 18 1 0.02 0.01 0.11 -0.05 0.06 -0.01 0.05 -0.01 0.01 19 1 -0.02 0.06 0.11 -0.04 0.08 -0.01 0.05 -0.06 0.02 20 1 -0.03 0.00 0.08 -0.03 -0.05 0.01 0.04 0.23 -0.02 21 1 0.01 -0.09 0.07 -0.02 -0.19 0.03 0.02 0.45 -0.05 22 1 0.00 0.00 -0.01 0.18 0.18 -0.04 -0.25 -0.29 0.05 23 1 0.05 -0.04 0.04 0.06 0.05 -0.02 -0.15 -0.18 0.03 24 1 0.05 -0.00 0.13 -0.13 -0.12 0.01 -0.01 -0.05 0.00 25 1 -0.02 0.06 0.12 -0.13 -0.11 0.01 0.01 -0.05 -0.00 26 1 -0.04 0.07 0.03 0.05 0.05 -0.02 -0.13 -0.18 0.03 13 14 15 A A A Frequencies -- 275.8201 286.5816 292.1956 Red. masses -- 4.4395 6.3716 12.5973 Frc consts -- 0.1990 0.3083 0.6337 IR Inten -- 2.5150 18.5217 6.6876 Atom AN X Y Z X Y Z X Y Z 1 40 0.01 -0.00 0.00 0.01 0.01 -0.05 0.01 -0.01 -0.01 2 16 0.02 0.00 -0.05 0.05 -0.04 0.17 -0.19 0.15 0.02 3 16 0.04 0.02 0.05 -0.02 0.01 -0.03 -0.10 -0.10 -0.11 4 16 -0.08 -0.01 0.00 0.03 0.01 -0.01 0.36 0.03 0.00 5 16 0.02 0.02 -0.02 0.02 -0.04 -0.02 -0.12 -0.03 0.14 6 16 0.04 -0.03 -0.04 -0.09 0.13 0.14 -0.14 0.08 -0.11 7 6 -0.07 0.07 0.02 -0.01 -0.23 -0.01 -0.02 -0.04 0.04 8 6 -0.07 0.26 -0.01 -0.02 -0.08 -0.05 -0.02 0.08 0.03 9 6 -0.07 0.16 0.01 -0.02 0.18 -0.09 -0.02 -0.05 0.05 10 6 -0.06 -0.07 0.03 -0.03 0.20 -0.07 -0.01 -0.24 0.06 11 6 -0.05 -0.15 0.05 -0.01 -0.07 -0.03 -0.01 -0.23 0.06 12 6 -0.12 -0.18 0.03 -0.07 -0.13 0.02 0.04 -0.01 -0.00 13 6 -0.03 -0.10 0.02 0.05 -0.01 -0.01 0.09 0.03 -0.01 14 6 0.12 0.05 -0.01 0.12 0.06 -0.02 0.17 0.11 -0.01 15 6 0.13 0.05 -0.02 0.06 -0.02 -0.02 0.15 0.10 -0.02 16 6 0.00 -0.08 0.01 -0.06 -0.13 0.01 0.08 0.03 -0.01 17 1 -0.07 0.09 0.02 -0.01 -0.43 0.01 -0.02 0.01 0.03 18 1 -0.09 0.43 -0.04 -0.03 -0.13 -0.06 -0.03 0.21 0.02 19 1 -0.08 0.26 0.00 -0.03 0.31 -0.12 -0.03 -0.01 0.06 20 1 -0.05 -0.18 0.05 -0.03 0.38 -0.10 -0.01 -0.38 0.08 21 1 -0.04 -0.28 0.07 -0.01 -0.12 -0.02 -0.01 -0.34 0.07 22 1 -0.24 -0.30 0.06 -0.15 -0.21 0.04 0.01 -0.04 -0.00 23 1 -0.07 -0.13 0.02 0.06 0.01 -0.01 0.08 0.02 -0.01 24 1 0.21 0.14 -0.03 0.19 0.12 -0.04 0.23 0.17 -0.02 25 1 0.23 0.13 -0.04 0.09 0.01 -0.03 0.21 0.14 -0.03 26 1 -0.02 -0.12 0.02 -0.13 -0.21 0.03 0.07 0.02 -0.00 16 17 18 A A A Frequencies -- 304.8758 312.3443 338.4194 Red. masses -- 4.4559 11.1221 8.2237 Frc consts -- 0.2440 0.6393 0.5549 IR Inten -- 4.6551 13.5433 6.8007 Atom AN X Y Z X Y Z X Y Z 1 40 -0.01 -0.03 -0.01 -0.04 -0.02 0.00 0.00 0.04 0.16 2 16 0.05 -0.06 0.10 0.11 -0.08 0.27 -0.08 0.06 -0.13 3 16 -0.02 0.01 -0.03 -0.03 0.06 -0.14 -0.00 -0.02 0.02 4 16 -0.00 -0.01 0.01 0.08 -0.06 0.01 0.01 -0.00 -0.01 5 16 0.02 0.01 -0.00 -0.05 0.10 0.12 -0.01 0.03 0.02 6 16 -0.00 0.02 0.02 0.11 -0.17 -0.24 0.07 -0.09 -0.11 7 6 -0.02 0.18 0.02 -0.01 -0.07 -0.01 0.02 -0.20 -0.03 8 6 -0.01 0.16 0.02 -0.02 0.13 -0.05 0.00 -0.12 -0.04 9 6 -0.00 -0.05 0.05 -0.03 0.26 -0.06 -0.00 0.12 -0.08 10 6 0.01 -0.10 0.06 -0.02 0.14 -0.05 -0.01 0.14 -0.07 11 6 -0.01 0.03 0.04 -0.01 -0.05 -0.02 0.00 -0.06 -0.05 12 6 0.03 0.05 -0.07 0.08 0.12 0.02 -0.01 -0.03 -0.07 13 6 0.18 0.17 -0.08 -0.07 -0.01 0.03 0.16 0.13 -0.09 14 6 0.07 0.08 -0.07 -0.14 -0.09 0.04 0.11 0.09 -0.09 15 6 -0.14 -0.12 -0.04 -0.05 -0.01 0.03 -0.10 -0.12 -0.06 16 6 -0.16 -0.13 -0.04 0.06 0.10 0.01 -0.17 -0.17 -0.04 17 1 -0.03 0.30 0.01 -0.00 -0.19 0.00 0.03 -0.32 -0.01 18 1 -0.02 0.25 0.01 -0.04 0.18 -0.07 0.00 -0.16 -0.04 19 1 0.00 -0.11 0.06 -0.04 0.42 -0.08 -0.01 0.17 -0.09 20 1 0.03 -0.23 0.08 -0.03 0.22 -0.06 -0.02 0.25 -0.09 21 1 -0.00 0.03 0.05 -0.01 -0.13 -0.01 0.01 -0.08 -0.04 22 1 0.07 0.08 -0.09 0.17 0.21 0.01 -0.02 -0.04 -0.08 23 1 0.31 0.30 -0.10 -0.08 -0.03 0.04 0.25 0.22 -0.10 24 1 0.14 0.15 -0.08 -0.22 -0.16 0.05 0.15 0.13 -0.10 25 1 -0.24 -0.20 -0.03 -0.07 -0.02 0.03 -0.14 -0.16 -0.06 26 1 -0.28 -0.24 -0.03 0.15 0.18 0.00 -0.28 -0.28 -0.03 19 20 21 A A A Frequencies -- 356.2039 366.0829 446.4350 Red. masses -- 8.0063 8.9841 31.8075 Frc consts -- 0.5985 0.7094 3.7350 IR Inten -- 18.0894 37.9223 6.0925 Atom AN X Y Z X Y Z X Y Z 1 40 0.15 -0.10 0.01 0.11 0.20 -0.04 0.00 0.00 0.00 2 16 -0.06 0.06 -0.08 0.02 -0.03 0.04 -0.02 -0.01 -0.01 3 16 -0.01 -0.02 0.03 -0.03 -0.00 -0.02 0.22 -0.24 -0.34 4 16 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.03 0.13 0.74 5 16 -0.01 -0.03 -0.01 -0.03 0.02 0.02 -0.19 0.12 -0.39 6 16 -0.06 0.07 0.08 0.01 -0.02 -0.03 0.02 0.00 -0.00 7 6 -0.05 -0.01 -0.00 -0.01 -0.07 0.02 0.00 -0.01 -0.00 8 6 -0.06 0.20 -0.04 -0.01 -0.03 0.02 -0.00 -0.01 0.00 9 6 -0.06 0.25 -0.04 -0.01 -0.11 0.03 -0.01 0.02 -0.00 10 6 -0.06 0.09 -0.02 -0.01 -0.19 0.03 -0.01 0.01 -0.01 11 6 -0.04 -0.10 0.01 -0.00 -0.19 0.03 -0.00 -0.01 -0.00 12 6 0.08 0.15 -0.02 -0.09 -0.07 0.01 -0.00 -0.00 0.00 13 6 -0.04 0.05 0.00 -0.11 -0.10 0.01 -0.00 0.00 0.00 14 6 -0.22 -0.13 0.02 -0.16 -0.15 0.02 -0.00 -0.00 0.00 15 6 -0.19 -0.09 0.03 -0.17 -0.16 0.02 -0.00 -0.00 0.00 16 6 -0.03 0.06 -0.00 -0.13 -0.12 0.02 -0.00 -0.00 0.00 17 1 -0.06 -0.05 0.01 -0.01 -0.08 0.02 0.00 -0.02 -0.00 18 1 -0.08 0.29 -0.06 -0.01 -0.07 0.02 0.00 -0.02 0.01 19 1 -0.08 0.38 -0.05 -0.01 -0.22 0.05 -0.01 0.05 -0.00 20 1 -0.07 0.13 -0.03 0.00 -0.34 0.05 -0.01 0.02 -0.01 21 1 -0.04 -0.17 0.02 0.00 -0.27 0.04 -0.00 -0.01 -0.02 22 1 0.18 0.26 -0.03 -0.10 -0.08 0.01 -0.00 -0.00 0.00 23 1 -0.04 0.06 0.00 -0.13 -0.12 0.01 -0.01 -0.01 0.00 24 1 -0.30 -0.20 0.03 -0.27 -0.25 0.03 -0.01 -0.01 0.00 25 1 -0.27 -0.15 0.05 -0.30 -0.28 0.04 0.00 0.00 0.00 26 1 -0.01 0.09 -0.01 -0.19 -0.17 0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 490.5229 507.9550 509.2950 Red. masses -- 31.7185 31.4364 31.1311 Frc consts -- 4.4966 4.7790 4.7575 IR Inten -- 3.8881 12.2873 13.6162 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.01 -0.00 2 16 -0.03 0.02 0.04 0.59 0.31 -0.13 0.20 0.08 -0.03 3 16 0.21 -0.33 -0.36 -0.53 -0.37 0.06 -0.16 -0.10 0.02 4 16 -0.38 0.50 -0.10 -0.03 0.05 0.10 -0.03 0.04 -0.06 5 16 0.21 -0.21 0.46 0.17 0.11 -0.02 -0.53 -0.35 0.04 6 16 -0.01 0.02 -0.04 -0.17 -0.11 -0.01 0.61 0.32 0.02 7 6 -0.00 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 8 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 9 6 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 10 6 0.00 -0.03 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 11 6 -0.00 -0.02 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.04 -0.03 0.01 13 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 14 6 0.00 0.00 -0.00 -0.02 -0.02 -0.01 0.01 0.02 0.01 15 6 0.00 -0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 16 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 17 1 0.00 -0.04 0.01 0.00 0.01 -0.01 -0.00 0.05 -0.00 18 1 -0.01 0.03 -0.01 -0.00 -0.00 -0.01 -0.00 0.03 -0.00 19 1 0.00 0.02 -0.01 -0.00 0.03 -0.01 -0.00 0.02 -0.00 20 1 0.00 -0.05 0.01 -0.00 0.03 -0.01 -0.00 0.05 -0.01 21 1 -0.00 -0.03 0.01 -0.00 0.01 -0.01 0.00 0.04 -0.00 22 1 0.02 0.02 -0.00 -0.03 -0.03 -0.00 -0.06 -0.05 0.01 23 1 0.00 -0.00 -0.00 0.06 0.05 -0.01 0.04 0.04 0.00 24 1 0.00 -0.00 0.00 -0.02 -0.02 -0.01 0.04 0.04 0.00 25 1 -0.00 -0.00 0.00 0.04 0.04 -0.02 -0.00 0.00 0.01 26 1 0.00 -0.00 0.00 0.00 0.01 -0.01 0.05 0.04 -0.00 25 26 27 A A A Frequencies -- 618.3896 625.3979 628.0730 Red. masses -- 4.9255 4.6681 4.9804 Frc consts -- 1.1097 1.0757 1.1575 IR Inten -- 0.0347 0.8909 0.4494 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 16 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 7 6 -0.00 -0.14 0.03 -0.03 0.20 -0.02 0.01 -0.29 0.05 8 6 -0.01 0.18 -0.03 0.02 0.01 0.01 -0.02 0.31 -0.05 9 6 0.01 -0.17 0.02 0.03 -0.22 0.01 0.01 -0.22 0.04 10 6 0.01 0.09 -0.01 -0.03 0.33 -0.04 0.01 0.04 -0.00 11 6 -0.00 0.03 -0.02 0.03 -0.32 0.03 -0.02 0.14 -0.04 12 6 0.12 0.12 0.01 -0.08 -0.07 0.01 -0.13 -0.11 0.01 13 6 -0.22 -0.22 0.02 0.06 0.04 -0.01 0.15 0.14 -0.02 14 6 0.22 0.22 -0.02 -0.01 -0.00 -0.01 -0.12 -0.11 0.01 15 6 -0.14 -0.15 0.01 -0.04 -0.04 0.01 0.03 0.04 0.01 16 6 0.00 0.03 -0.01 0.08 0.07 -0.01 0.07 0.06 -0.01 17 1 -0.00 -0.21 0.03 -0.04 0.30 -0.03 0.02 -0.44 0.06 18 1 -0.02 0.25 -0.03 0.01 0.01 0.01 -0.04 0.35 -0.06 19 1 0.01 -0.23 0.03 0.03 -0.27 0.02 0.02 -0.28 0.05 20 1 0.01 0.13 -0.01 -0.04 0.52 -0.07 0.01 0.05 -0.01 21 1 -0.00 0.04 -0.01 0.03 -0.38 0.04 -0.02 0.17 -0.04 22 1 0.19 0.19 -0.00 -0.12 -0.11 0.02 -0.20 -0.19 0.02 23 1 -0.27 -0.27 0.03 0.06 0.05 -0.01 0.19 0.18 -0.02 24 1 0.28 0.27 -0.03 -0.01 -0.01 -0.00 -0.13 -0.11 0.01 25 1 -0.21 -0.21 0.02 -0.07 -0.06 0.01 0.04 0.04 0.00 26 1 0.00 0.03 -0.01 0.11 0.11 -0.02 0.10 0.09 -0.02 28 29 30 A A A Frequencies -- 636.0973 825.9371 829.6602 Red. masses -- 4.7262 1.2912 1.3010 Frc consts -- 1.1267 0.5190 0.5276 IR Inten -- 0.0813 0.3731 18.6169 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 16 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 0.01 -0.00 -0.00 -0.04 0.01 0.00 0.03 -0.00 8 6 0.00 -0.09 0.01 0.00 -0.08 0.03 0.01 0.00 -0.01 9 6 -0.01 0.14 -0.02 0.03 -0.01 0.01 -0.01 -0.05 -0.00 10 6 0.01 -0.11 0.01 0.00 0.08 -0.04 -0.00 -0.07 0.02 11 6 -0.00 0.06 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 12 6 -0.17 -0.16 0.04 0.04 0.02 -0.01 0.07 0.06 0.01 13 6 0.07 0.04 -0.01 -0.00 0.00 -0.02 0.03 -0.00 0.01 14 6 0.09 0.10 -0.03 -0.04 -0.02 0.01 -0.01 -0.05 -0.02 15 6 -0.23 -0.21 0.04 -0.02 -0.02 0.01 -0.05 -0.01 -0.03 16 6 0.24 0.24 -0.04 0.02 0.01 0.01 0.01 0.04 0.02 17 1 0.01 0.01 -0.00 0.01 0.22 -0.03 -0.01 -0.16 0.03 18 1 0.01 -0.10 0.01 -0.08 0.58 -0.09 0.01 -0.01 -0.01 19 1 -0.01 0.14 -0.02 0.01 0.02 0.04 -0.04 0.42 -0.06 20 1 0.01 -0.19 0.03 0.03 -0.50 0.04 -0.03 0.45 -0.05 21 1 -0.00 0.07 -0.00 0.01 -0.32 0.08 -0.01 0.06 -0.04 22 1 -0.27 -0.25 0.05 -0.19 -0.21 0.04 -0.42 -0.43 0.01 23 1 0.09 0.07 -0.01 -0.02 -0.02 -0.02 -0.15 -0.11 0.04 24 1 0.11 0.11 -0.02 0.22 0.21 -0.00 0.20 0.12 -0.01 25 1 -0.32 -0.28 0.06 0.14 0.10 -0.04 0.11 0.15 -0.05 26 1 0.34 0.34 -0.05 -0.08 -0.06 0.01 -0.14 -0.19 0.07 31 32 33 A A A Frequencies -- 835.4680 837.9597 838.6476 Red. masses -- 1.1850 1.6141 3.8346 Frc consts -- 0.4873 0.6678 1.5890 IR Inten -- 309.9108 95.0802 7.0960 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.03 -0.09 -0.09 0.08 0.01 0.06 8 6 0.00 -0.04 0.01 -0.07 -0.02 0.03 0.10 -0.03 -0.12 9 6 0.01 -0.06 0.01 0.00 0.03 0.04 -0.13 -0.04 -0.09 10 6 0.00 -0.04 0.00 0.02 -0.01 0.05 -0.07 -0.01 0.11 11 6 -0.01 0.01 -0.00 0.09 -0.06 -0.02 0.02 0.01 0.06 12 6 -0.03 -0.06 0.01 -0.04 0.06 -0.01 -0.03 0.04 -0.09 13 6 -0.01 -0.02 -0.00 -0.00 0.00 0.06 -0.06 0.09 -0.07 14 6 -0.02 -0.01 -0.01 0.01 -0.03 0.01 -0.10 0.12 0.15 15 6 -0.04 -0.00 -0.01 0.03 -0.02 -0.00 0.11 -0.15 0.16 16 6 -0.03 -0.02 0.02 0.01 -0.00 -0.06 0.06 -0.11 -0.15 17 1 0.00 0.02 -0.01 -0.08 0.56 -0.16 -0.13 0.06 0.14 18 1 -0.04 0.32 -0.06 -0.02 0.30 0.07 0.16 0.16 -0.07 19 1 -0.03 0.46 -0.04 0.09 -0.09 -0.08 -0.18 0.15 -0.07 20 1 -0.03 0.28 -0.05 -0.14 0.19 -0.01 0.10 0.17 0.13 21 1 -0.00 -0.01 0.01 0.05 0.61 -0.02 -0.00 0.04 -0.20 22 1 0.39 0.35 -0.07 -0.09 0.01 0.00 -0.10 -0.00 0.29 23 1 0.18 0.22 -0.02 0.07 -0.03 0.04 0.04 -0.29 -0.15 24 1 0.18 0.15 -0.00 0.04 0.08 -0.09 -0.14 0.22 -0.01 25 1 0.18 0.18 -0.05 -0.04 0.01 0.08 0.34 0.04 0.11 26 1 0.22 0.24 -0.02 -0.01 -0.10 -0.03 0.01 0.16 -0.25 34 35 36 A A A Frequencies -- 839.9520 841.3376 841.9540 Red. masses -- 2.8010 2.8491 2.4371 Frc consts -- 1.1643 1.1882 1.0179 IR Inten -- 15.1824 0.3884 26.9691 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.01 0.04 -0.01 0.06 -0.02 -0.04 0.07 -0.03 0.19 8 6 0.01 -0.01 -0.03 0.04 -0.02 -0.11 0.14 -0.00 -0.05 9 6 -0.04 -0.04 -0.02 -0.18 -0.01 -0.08 0.01 0.02 -0.08 10 6 -0.02 0.03 0.04 -0.07 0.05 0.18 -0.04 -0.02 -0.10 11 6 0.03 0.06 0.00 0.14 0.01 0.04 -0.17 -0.05 0.05 12 6 -0.16 0.15 0.01 0.05 -0.08 0.03 -0.03 0.02 0.01 13 6 0.02 -0.02 0.22 -0.02 -0.06 -0.04 -0.01 -0.03 0.05 14 6 0.09 -0.12 -0.01 -0.03 -0.04 -0.05 0.01 -0.06 -0.02 15 6 0.04 -0.03 -0.06 -0.03 0.10 -0.05 0.01 0.03 -0.04 16 6 -0.01 0.01 -0.15 0.01 0.07 0.10 0.01 0.04 -0.01 17 1 -0.04 -0.33 0.06 -0.24 0.07 0.07 0.09 0.45 0.11 18 1 0.05 0.00 0.02 0.22 0.07 0.09 -0.01 0.08 -0.23 19 1 -0.04 0.14 -0.06 -0.10 -0.14 -0.17 -0.14 -0.12 0.21 20 1 0.02 -0.19 0.08 0.02 -0.16 0.23 0.23 0.14 -0.06 21 1 0.06 -0.48 0.01 0.12 -0.02 -0.19 -0.22 0.38 -0.13 22 1 -0.05 0.26 -0.11 0.13 -0.00 -0.10 0.01 0.05 -0.07 23 1 0.20 -0.00 0.18 0.17 0.37 -0.03 0.16 0.17 0.04 24 1 0.09 0.10 -0.29 0.29 0.13 0.06 0.17 0.12 -0.07 25 1 -0.16 0.10 0.22 -0.27 -0.22 -0.09 -0.20 -0.11 0.04 26 1 0.11 -0.25 -0.04 -0.21 -0.15 0.14 -0.12 -0.20 0.05 37 38 39 A A A Frequencies -- 854.1266 860.1728 922.7166 Red. masses -- 1.5226 1.1632 1.1541 Frc consts -- 0.6545 0.5071 0.5789 IR Inten -- 5.3180 84.3060 2.2638 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.03 -0.03 0.03 -0.01 0.01 -0.01 -0.01 -0.03 0.00 8 6 0.04 0.00 -0.04 -0.01 0.04 0.01 0.00 0.04 0.00 9 6 -0.05 0.00 -0.04 0.01 0.04 -0.00 0.00 -0.06 0.01 10 6 -0.03 0.03 0.03 0.01 0.01 -0.01 0.01 0.05 -0.01 11 6 0.01 -0.01 0.02 0.00 -0.03 -0.00 -0.00 -0.02 -0.01 12 6 0.00 0.01 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 13 6 0.08 0.02 0.04 -0.02 -0.01 0.01 -0.02 -0.02 -0.00 14 6 0.06 -0.02 -0.05 -0.05 -0.04 0.02 0.01 0.02 0.00 15 6 -0.08 -0.01 -0.05 -0.04 -0.04 0.01 -0.02 -0.02 0.01 16 6 -0.08 -0.02 0.04 0.00 -0.01 -0.01 0.02 0.02 -0.01 17 1 -0.06 0.23 0.03 0.01 -0.12 0.00 -0.04 0.22 -0.02 18 1 0.06 0.00 -0.02 0.04 -0.39 0.09 0.05 -0.38 0.07 19 1 -0.05 -0.09 -0.00 0.05 -0.36 0.03 -0.05 0.57 -0.06 20 1 0.06 -0.17 0.08 0.00 -0.11 0.00 0.06 -0.44 0.06 21 1 -0.01 0.11 -0.09 -0.01 0.12 0.00 -0.02 0.19 -0.03 22 1 -0.04 -0.04 -0.09 -0.01 -0.00 0.01 0.01 0.01 0.03 23 1 -0.37 -0.28 0.12 0.19 0.15 -0.02 0.18 0.14 -0.03 24 1 -0.13 -0.24 0.01 0.43 0.41 -0.04 -0.16 -0.14 0.02 25 1 0.28 0.36 -0.08 0.35 0.30 -0.07 0.17 0.15 -0.02 26 1 0.43 0.33 0.02 0.09 0.09 -0.03 -0.19 -0.17 0.01 40 41 42 A A A Frequencies -- 930.8413 935.6236 941.2927 Red. masses -- 1.1563 1.1679 1.1440 Frc consts -- 0.5903 0.6024 0.5972 IR Inten -- 4.0566 8.4642 0.7347 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.01 0.07 -0.00 -0.00 0.01 0.00 0.01 0.03 0.00 8 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.00 9 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.01 10 6 -0.01 0.04 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 11 6 0.00 -0.07 0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 12 6 -0.01 -0.01 -0.00 0.04 0.04 -0.01 -0.00 0.01 0.01 13 6 0.02 0.02 -0.00 -0.05 -0.04 0.01 -0.02 -0.04 0.01 14 6 -0.01 -0.01 -0.00 0.02 0.00 0.01 0.03 0.03 -0.01 15 6 0.01 0.01 0.00 0.03 0.01 -0.01 -0.04 -0.04 -0.00 16 6 0.00 -0.00 0.00 -0.05 -0.05 -0.00 0.01 0.04 -0.00 17 1 0.03 -0.56 0.07 0.01 -0.10 0.01 0.02 -0.23 0.04 18 1 -0.01 0.27 -0.03 -0.01 0.06 -0.02 -0.04 0.30 -0.07 19 1 0.01 0.10 -0.03 -0.01 0.08 -0.01 0.02 -0.29 0.02 20 1 0.00 -0.34 0.04 0.00 -0.08 0.01 -0.03 0.11 -0.01 21 1 -0.04 0.60 -0.08 -0.01 0.11 -0.02 -0.00 0.06 -0.03 22 1 0.08 0.07 -0.02 -0.34 -0.34 0.05 -0.02 -0.01 -0.01 23 1 -0.17 -0.16 0.02 0.38 0.40 -0.04 0.30 0.24 -0.03 24 1 0.08 0.08 -0.02 -0.09 -0.10 0.02 -0.36 -0.32 0.02 25 1 -0.09 -0.07 0.03 -0.17 -0.16 0.03 0.37 0.32 -0.09 26 1 -0.01 -0.02 0.01 0.40 0.41 -0.07 -0.24 -0.20 0.03 43 44 45 A A A Frequencies -- 1039.0636 1042.7132 1043.4997 Red. masses -- 1.4209 1.4112 1.4105 Frc consts -- 0.9039 0.9040 0.9049 IR Inten -- 10.5035 17.7471 13.8273 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.04 -0.00 -0.04 0.02 0.00 0.01 0.01 0.01 0.04 8 6 -0.04 0.01 0.09 -0.03 0.00 0.02 -0.01 -0.00 -0.02 9 6 -0.04 -0.01 -0.08 0.00 -0.00 -0.02 0.04 0.00 0.01 10 6 0.04 0.01 0.04 -0.00 0.00 0.03 -0.03 0.00 0.02 11 6 -0.10 -0.01 0.00 -0.03 -0.00 -0.01 0.02 -0.00 -0.02 12 6 0.03 -0.03 0.00 -0.05 0.06 0.03 0.05 -0.04 0.04 13 6 -0.01 0.01 0.01 -0.00 -0.01 -0.09 -0.04 0.04 -0.03 14 6 0.01 -0.01 -0.03 0.02 -0.01 0.06 0.06 -0.06 -0.04 15 6 0.01 -0.01 0.03 -0.06 0.05 -0.06 -0.02 0.02 0.05 16 6 -0.01 0.01 -0.01 0.04 -0.05 -0.02 0.00 -0.01 -0.09 17 1 0.46 -0.00 -0.22 0.18 0.01 -0.06 -0.04 0.02 0.06 18 1 0.16 0.09 0.33 -0.05 0.01 -0.00 -0.15 -0.04 -0.18 19 1 0.15 -0.03 -0.40 0.10 -0.02 -0.17 0.09 -0.03 -0.06 20 1 0.48 0.06 0.15 0.08 0.01 0.05 -0.22 -0.03 -0.02 21 1 -0.11 -0.02 -0.04 -0.04 -0.02 -0.12 0.01 -0.02 -0.16 22 1 0.02 -0.04 -0.01 -0.03 0.11 0.37 0.05 -0.01 0.39 23 1 -0.11 0.12 0.05 0.16 -0.16 -0.16 -0.34 0.37 0.08 24 1 -0.06 0.03 -0.15 0.22 -0.20 0.51 0.12 -0.10 0.05 25 1 -0.02 0.07 0.13 -0.08 0.07 -0.03 -0.16 0.30 0.42 26 1 -0.12 0.11 -0.07 0.36 -0.35 0.14 -0.17 0.10 -0.17 46 47 48 A A A Frequencies -- 1049.5050 1079.9929 1082.3420 Red. masses -- 1.4037 1.1982 1.1915 Frc consts -- 0.9109 0.8234 0.8223 IR Inten -- 27.2412 0.5303 0.0022 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.05 -0.01 -0.08 0.02 0.00 -0.04 -0.02 0.00 -0.00 8 6 0.07 -0.00 0.00 -0.05 -0.01 -0.03 -0.01 -0.01 0.01 9 6 -0.08 0.00 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 10 6 0.05 -0.01 -0.08 0.03 0.01 0.04 0.03 0.00 0.01 11 6 0.00 0.01 0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.03 12 6 0.01 -0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 0.07 13 6 -0.01 0.01 -0.03 -0.01 0.03 0.03 0.04 -0.04 -0.00 14 6 0.03 -0.03 -0.00 0.02 -0.02 0.03 -0.00 -0.02 -0.04 15 6 -0.02 0.02 0.00 0.02 -0.03 -0.02 -0.00 0.02 -0.03 16 6 0.01 -0.01 -0.04 -0.01 0.01 -0.03 -0.04 0.03 -0.00 17 1 -0.20 -0.06 -0.02 0.24 -0.02 -0.13 -0.13 -0.01 0.05 18 1 0.33 0.11 0.31 -0.28 -0.07 -0.30 -0.03 0.00 -0.02 19 1 -0.30 -0.01 0.38 -0.22 0.04 0.35 -0.06 -0.00 0.13 20 1 0.27 0.05 -0.04 0.35 0.02 0.12 0.24 0.03 0.06 21 1 0.03 0.07 0.48 0.01 0.01 -0.11 -0.02 -0.04 -0.28 22 1 0.01 0.02 0.24 -0.00 0.01 -0.10 0.02 0.06 0.57 23 1 -0.08 0.11 -0.00 -0.21 0.20 0.10 0.30 -0.36 -0.11 24 1 0.07 -0.11 0.13 0.17 -0.12 0.30 -0.05 0.08 -0.20 25 1 -0.06 0.13 0.13 0.14 -0.19 -0.26 -0.00 -0.07 -0.10 26 1 0.01 -0.04 -0.03 -0.15 0.11 -0.09 -0.27 0.29 -0.14 49 50 51 A A A Frequencies -- 1086.8126 1088.5163 1158.0842 Red. masses -- 1.1901 1.1939 5.6531 Frc consts -- 0.8282 0.8335 4.4670 IR Inten -- 0.0863 0.3776 1.1730 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 16 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.05 -0.00 -0.01 0.04 0.00 -0.04 0.09 0.03 0.21 8 6 0.01 0.01 -0.03 -0.03 -0.00 -0.04 -0.18 0.01 0.16 9 6 -0.02 -0.02 -0.03 -0.03 -0.00 0.02 -0.20 -0.03 -0.12 10 6 -0.05 0.00 -0.01 0.00 0.01 0.03 0.05 -0.03 -0.22 11 6 0.00 0.01 0.07 0.02 -0.00 0.02 0.24 0.01 -0.02 12 6 -0.01 0.01 0.03 0.02 -0.01 -0.00 -0.12 0.12 -0.01 13 6 0.02 -0.01 0.02 0.01 -0.02 -0.03 -0.04 0.02 -0.16 14 6 0.01 -0.02 0.00 -0.02 0.02 -0.04 0.09 -0.11 -0.09 15 6 0.01 -0.01 -0.03 -0.02 0.03 0.04 0.10 -0.09 0.11 16 6 -0.03 0.02 -0.01 0.01 -0.02 0.03 -0.03 0.05 0.16 17 1 0.38 0.02 -0.15 0.37 -0.01 -0.17 0.10 0.08 0.23 18 1 -0.03 -0.04 -0.08 -0.26 -0.09 -0.31 -0.25 0.03 0.12 19 1 0.06 0.02 -0.17 -0.17 0.01 0.26 -0.27 0.01 -0.09 20 1 -0.41 -0.06 -0.09 0.08 -0.00 0.05 0.08 0.02 -0.26 21 1 0.04 0.08 0.57 0.03 0.05 0.20 0.27 0.04 -0.05 22 1 0.01 0.04 0.25 0.00 -0.03 0.00 -0.12 0.16 -0.01 23 1 0.06 -0.09 -0.00 0.17 -0.15 -0.09 -0.02 0.03 -0.19 24 1 0.06 -0.03 0.07 -0.16 0.15 -0.34 0.13 -0.10 -0.11 25 1 0.08 -0.15 -0.21 -0.16 0.24 0.33 0.14 -0.08 0.11 26 1 -0.23 0.21 -0.12 0.20 -0.16 0.12 -0.01 0.09 0.18 52 53 54 A A A Frequencies -- 1159.2314 1280.7483 1283.4829 Red. masses -- 5.6789 1.2823 1.2797 Frc consts -- 4.4963 1.2393 1.2421 IR Inten -- 1.0876 0.0119 0.0908 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.06 0.02 0.15 -0.03 -0.00 0.01 0.06 0.00 -0.02 8 6 -0.13 0.00 0.11 -0.02 -0.00 -0.02 0.04 0.01 0.05 9 6 -0.14 -0.03 -0.09 0.02 -0.00 -0.03 -0.03 0.00 0.05 10 6 0.04 -0.02 -0.16 0.03 0.00 0.01 -0.06 -0.01 -0.02 11 6 0.18 0.01 -0.01 0.00 0.00 0.03 -0.00 -0.01 -0.06 12 6 0.17 -0.17 0.01 -0.00 -0.01 -0.06 -0.00 -0.00 -0.03 13 6 0.06 -0.03 0.22 0.04 -0.04 -0.02 0.02 -0.02 -0.01 14 6 -0.13 0.16 0.13 0.03 -0.02 0.05 0.01 -0.01 0.03 15 6 -0.14 0.13 -0.15 -0.02 0.03 0.05 -0.01 0.02 0.02 16 6 0.04 -0.08 -0.22 -0.04 0.04 -0.02 -0.02 0.02 -0.01 17 1 0.09 0.06 0.16 0.19 0.00 -0.08 -0.36 -0.00 0.15 18 1 -0.19 0.01 0.08 0.13 0.03 0.16 -0.25 -0.07 -0.29 19 1 -0.19 -0.01 -0.05 -0.11 0.02 0.17 0.20 -0.02 -0.33 20 1 0.07 0.01 -0.18 -0.20 -0.02 -0.05 0.37 0.04 0.09 21 1 0.20 0.03 -0.04 -0.02 -0.03 -0.21 0.03 0.05 0.39 22 1 0.17 -0.22 0.02 0.01 0.04 0.39 0.01 0.02 0.21 23 1 0.04 -0.06 0.26 -0.26 0.28 0.10 -0.14 0.15 0.05 24 1 -0.18 0.16 0.13 -0.17 0.13 -0.32 -0.08 0.08 -0.18 25 1 -0.19 0.14 -0.14 0.14 -0.20 -0.30 0.08 -0.11 -0.16 26 1 0.03 -0.13 -0.24 0.26 -0.25 0.14 0.14 -0.13 0.07 55 56 57 A A A Frequencies -- 1407.7678 1411.8292 1413.0742 Red. masses -- 5.8116 5.8339 5.9297 Frc consts -- 6.7859 6.8513 6.9761 IR Inten -- 0.0524 2.1737 1.5766 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 16 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.14 0.01 0.11 0.13 0.04 0.09 0.24 -0.01 -0.16 8 6 0.12 -0.01 0.02 -0.11 -0.06 -0.26 -0.19 0.00 -0.05 9 6 -0.10 0.01 -0.02 -0.16 0.02 0.28 0.14 -0.01 0.06 10 6 0.14 0.01 0.10 0.24 0.03 -0.04 -0.20 -0.02 -0.16 11 6 -0.01 -0.03 -0.21 -0.11 -0.04 -0.08 0.00 0.04 0.32 12 6 0.00 0.05 0.32 0.05 -0.07 0.00 0.02 0.01 0.21 13 6 0.17 -0.18 -0.14 -0.10 0.12 -0.05 0.09 -0.09 -0.11 14 6 -0.14 0.11 -0.03 0.08 -0.06 0.20 -0.07 0.05 0.04 15 6 0.13 -0.09 0.03 0.05 -0.09 -0.18 0.10 -0.09 -0.04 16 6 -0.16 0.11 -0.17 -0.08 0.11 0.03 -0.13 0.11 -0.10 17 1 0.19 0.01 -0.03 0.03 0.01 0.15 -0.29 -0.01 0.06 18 1 0.00 -0.00 -0.13 0.29 0.07 0.20 0.04 -0.00 0.23 19 1 -0.07 -0.03 -0.07 0.21 -0.03 -0.33 0.13 0.06 0.08 20 1 -0.20 -0.00 0.02 -0.16 -0.05 -0.14 0.30 0.00 -0.04 21 1 0.02 0.03 0.24 -0.11 0.03 0.10 -0.05 -0.05 -0.34 22 1 -0.02 -0.03 -0.36 0.07 -0.06 -0.01 0.01 -0.04 -0.23 23 1 -0.24 0.22 0.01 0.05 -0.09 -0.12 -0.15 0.11 -0.03 24 1 0.01 0.07 0.19 -0.13 0.11 -0.21 -0.02 0.09 0.06 25 1 0.03 -0.06 0.16 -0.10 0.16 0.15 -0.02 -0.00 0.15 26 1 0.22 -0.19 0.00 0.03 -0.04 0.11 0.16 -0.13 0.04 58 59 60 A A A Frequencies -- 1417.9832 1477.2766 1477.9183 Red. masses -- 5.9182 2.6543 2.6558 Frc consts -- 7.0110 3.4129 3.4178 IR Inten -- 0.3007 1.1393 4.0251 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.14 -0.03 -0.03 0.15 0.00 -0.08 0.06 0.00 -0.02 8 6 0.12 0.04 0.19 -0.04 0.01 0.09 -0.02 0.00 0.03 9 6 0.09 -0.01 -0.21 -0.02 -0.01 -0.10 0.00 -0.01 -0.04 10 6 -0.13 -0.01 0.06 0.13 0.02 0.07 0.04 0.01 0.03 11 6 0.08 0.02 -0.01 -0.11 -0.01 -0.00 -0.04 -0.01 -0.01 12 6 0.07 -0.10 0.03 0.06 -0.07 -0.03 -0.00 0.03 0.19 13 6 -0.13 0.15 -0.07 -0.06 0.08 0.08 -0.06 0.05 -0.11 14 6 0.10 -0.08 0.28 -0.01 -0.00 -0.11 0.11 -0.10 0.09 15 6 0.08 -0.14 -0.26 0.04 -0.03 0.08 -0.11 0.12 0.07 16 6 -0.13 0.16 0.03 -0.09 0.09 -0.05 0.07 -0.09 -0.09 17 1 0.05 -0.00 -0.12 -0.40 -0.01 0.15 -0.15 -0.00 0.06 18 1 -0.21 -0.06 -0.19 -0.20 -0.03 -0.06 -0.06 -0.01 -0.01 19 1 -0.17 -0.00 0.22 -0.21 0.01 0.18 -0.08 0.00 0.08 20 1 0.06 0.03 0.11 -0.38 -0.04 -0.04 -0.13 -0.01 -0.01 21 1 0.09 -0.02 0.00 -0.13 0.01 0.06 -0.04 0.01 0.05 22 1 0.11 -0.09 -0.03 0.09 -0.07 0.10 -0.03 -0.05 -0.53 23 1 0.06 -0.12 -0.17 0.22 -0.23 -0.02 0.05 -0.08 -0.18 24 1 -0.16 0.17 -0.28 0.16 -0.14 0.19 -0.14 0.09 -0.42 25 1 -0.14 0.21 0.23 0.10 -0.12 -0.03 0.10 -0.17 -0.39 26 1 0.08 -0.08 0.16 0.26 -0.25 0.13 -0.10 0.08 -0.22 61 62 63 A A A Frequencies -- 1479.3107 1480.7849 3212.4116 Red. masses -- 2.6432 2.6648 1.0883 Frc consts -- 3.4080 3.4426 6.6172 IR Inten -- 5.2148 6.1660 0.5759 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.12 -0.00 0.05 -0.07 -0.02 -0.12 0.00 0.00 0.01 8 6 0.04 -0.01 -0.07 0.16 0.02 0.09 0.01 -0.00 -0.01 9 6 0.00 0.01 0.09 -0.16 0.00 0.07 -0.01 -0.00 -0.01 10 6 -0.09 -0.02 -0.06 0.13 0.00 -0.10 -0.00 0.00 0.01 11 6 0.09 0.01 0.02 -0.01 0.02 0.19 0.00 -0.00 -0.00 12 6 0.08 -0.08 0.05 -0.01 0.01 0.01 -0.03 0.03 -0.00 13 6 -0.10 0.11 0.04 0.01 -0.01 -0.01 0.01 -0.00 0.02 14 6 0.04 -0.05 -0.10 0.00 0.00 0.01 -0.00 0.00 0.00 15 6 -0.00 0.03 0.13 -0.00 0.00 -0.01 0.01 -0.01 0.02 16 6 -0.08 0.07 -0.10 0.01 -0.01 0.00 0.01 -0.02 -0.06 17 1 0.32 0.01 -0.14 -0.00 -0.02 -0.18 -0.03 -0.01 -0.06 18 1 0.14 0.02 0.02 -0.26 -0.07 -0.42 -0.10 0.00 0.08 19 1 0.18 -0.01 -0.18 0.09 -0.05 -0.39 0.11 0.02 0.07 20 1 0.29 0.03 0.02 -0.23 -0.05 -0.21 0.02 -0.01 -0.07 21 1 0.10 -0.01 -0.09 -0.08 -0.08 -0.54 -0.00 -0.00 0.00 22 1 0.09 -0.10 -0.11 -0.01 0.01 -0.01 0.32 -0.31 0.02 23 1 0.29 -0.31 -0.11 -0.02 0.02 0.00 -0.06 0.03 -0.25 24 1 0.13 -0.14 0.06 -0.02 0.02 -0.03 0.02 -0.02 -0.01 25 1 0.18 -0.23 -0.21 -0.01 0.01 -0.00 -0.18 0.16 -0.20 26 1 0.27 -0.26 0.07 -0.02 0.02 -0.01 -0.14 0.25 0.71 64 65 66 A A A Frequencies -- 3214.2432 3217.7778 3219.4931 Red. masses -- 1.0878 1.0888 1.0887 Frc consts -- 6.6215 6.6421 6.6487 IR Inten -- 0.0939 0.6922 2.1463 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.01 -0.01 -0.03 -0.01 -0.00 -0.03 0.01 0.00 0.03 8 6 -0.04 0.00 0.03 -0.02 0.00 0.02 0.00 -0.00 -0.00 9 6 0.03 0.00 0.01 0.01 0.00 0.00 0.03 0.00 0.02 10 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.06 11 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.00 12 6 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.03 -0.01 0.01 -0.05 -0.00 0.00 -0.01 14 6 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.00 0.00 0.00 15 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.01 17 1 0.17 0.06 0.40 0.14 0.05 0.34 -0.14 -0.05 -0.34 18 1 0.46 -0.02 -0.39 0.24 -0.01 -0.21 -0.04 0.00 0.03 19 1 -0.30 -0.04 -0.18 -0.07 -0.01 -0.04 -0.34 -0.05 -0.21 20 1 -0.05 0.02 0.19 0.00 -0.00 -0.01 -0.18 0.09 0.71 21 1 -0.05 -0.00 0.00 -0.10 -0.01 0.01 0.32 0.02 -0.03 22 1 0.14 -0.14 0.01 -0.14 0.14 -0.01 -0.00 0.00 -0.00 23 1 -0.09 0.04 -0.35 0.15 -0.08 0.60 0.03 -0.02 0.14 24 1 -0.15 0.18 0.15 0.19 -0.23 -0.20 0.05 -0.06 -0.05 25 1 0.09 -0.08 0.09 -0.17 0.15 -0.18 -0.02 0.01 -0.02 26 1 -0.01 0.02 0.05 -0.05 0.10 0.28 -0.02 0.04 0.12 67 68 69 A A A Frequencies -- 3231.7273 3234.3477 3236.0071 Red. masses -- 1.0980 1.0967 1.0988 Frc consts -- 6.7562 6.7592 6.7792 IR Inten -- 0.5138 1.7618 0.9247 Atom AN X Y Z X Y Z X Y Z 1 40 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.02 -0.01 -0.04 -0.01 -0.00 -0.03 -0.00 0.00 0.00 8 6 0.03 -0.00 -0.02 0.03 -0.00 -0.02 0.00 -0.00 -0.00 9 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 0.00 0.01 10 6 0.01 -0.00 -0.04 0.00 -0.00 -0.02 -0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 12 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.05 0.05 -0.00 13 6 0.01 -0.00 0.02 -0.01 0.00 -0.03 -0.00 0.00 -0.03 14 6 -0.02 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.02 0.02 15 6 0.02 -0.02 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.02 16 6 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.00 0.00 0.02 17 1 0.20 0.07 0.48 0.15 0.05 0.34 -0.00 -0.00 -0.01 18 1 -0.26 0.01 0.22 -0.32 0.01 0.27 -0.04 0.00 0.03 19 1 0.17 0.02 0.10 0.11 0.02 0.06 -0.16 -0.02 -0.10 20 1 -0.10 0.05 0.41 -0.05 0.03 0.21 0.03 -0.01 -0.11 21 1 -0.04 -0.00 -0.00 -0.09 -0.01 0.01 -0.09 -0.01 0.01 22 1 0.06 -0.06 0.01 -0.02 0.02 -0.00 0.54 -0.53 0.04 23 1 -0.07 0.03 -0.27 0.07 -0.04 0.29 0.06 -0.03 0.27 24 1 0.18 -0.21 -0.18 -0.21 0.25 0.21 0.20 -0.23 -0.20 25 1 -0.18 0.16 -0.20 0.30 -0.27 0.32 0.19 -0.17 0.21 26 1 0.05 -0.09 -0.27 -0.06 0.10 0.28 0.04 -0.07 -0.20 70 71 72 A A A Frequencies -- 3241.5081 3248.5224 3252.6799 Red. masses -- 1.1004 1.1053 1.1045 Frc consts -- 6.8124 6.8722 6.8846 IR Inten -- 1.5362 0.6566 0.4740 Atom AN X Y Z X Y Z X Y Z 1 40 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.03 8 6 -0.03 0.00 0.03 0.01 -0.00 -0.01 0.02 -0.00 -0.01 9 6 -0.05 -0.01 -0.03 0.01 0.00 0.01 0.02 0.00 0.01 10 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.03 11 6 -0.03 -0.00 0.00 0.02 0.00 -0.00 -0.07 -0.01 0.01 12 6 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.00 0.00 -0.00 14 6 0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.01 -0.01 -0.01 15 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.01 -0.01 0.01 16 6 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 17 1 -0.02 -0.00 -0.04 -0.01 -0.00 -0.04 0.11 0.04 0.28 18 1 0.29 -0.01 -0.25 -0.10 0.00 0.08 -0.15 0.00 0.13 19 1 0.59 0.09 0.36 -0.16 -0.02 -0.10 -0.23 -0.04 -0.14 20 1 -0.06 0.03 0.20 -0.00 0.00 0.02 0.08 -0.04 -0.33 21 1 0.39 0.02 -0.03 -0.27 -0.01 0.02 0.80 0.04 -0.07 22 1 0.19 -0.18 0.01 0.18 -0.18 0.01 0.02 -0.02 0.00 23 1 0.05 -0.03 0.21 0.07 -0.04 0.29 0.01 -0.01 0.04 24 1 -0.10 0.11 0.09 -0.32 0.38 0.32 -0.06 0.07 0.06 25 1 -0.01 0.01 -0.01 -0.32 0.29 -0.35 -0.07 0.06 -0.07 26 1 0.02 -0.04 -0.11 0.05 -0.08 -0.23 0.01 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 40 and mass 89.90430 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 16 and mass 31.97207 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 379.84291 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3959.792566653.810456785.62656 X 1.00000 0.00250 -0.00042 Y -0.00252 0.99819 -0.06006 Z 0.00027 0.06006 0.99819 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02187 0.01302 0.01276 Rotational constants (GHZ): 0.45577 0.27123 0.26597 Zero-point vibrational energy 467557.9 (Joules/Mol) 111.74901 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.19 99.00 114.84 177.88 186.21 (Kelvin) 190.11 224.80 237.10 245.81 291.60 333.47 381.40 396.84 412.33 420.40 438.65 449.39 486.91 512.50 526.71 642.32 705.75 730.83 732.76 889.72 899.81 903.66 915.20 1188.34 1193.70 1202.05 1205.64 1206.63 1208.50 1210.50 1211.38 1228.90 1237.60 1327.58 1339.27 1346.15 1354.31 1494.98 1500.23 1501.36 1510.00 1553.87 1557.25 1563.68 1566.13 1666.22 1667.88 1842.71 1846.65 2025.46 2031.31 2033.10 2040.16 2125.47 2126.39 2128.40 2130.52 4621.94 4624.58 4629.66 4632.13 4649.73 4653.51 4655.89 4663.81 4673.90 4679.88 Zero-point correction= 0.178083 (Hartree/Particle) Thermal correction to Energy= 0.194706 Thermal correction to Enthalpy= 0.195650 Thermal correction to Gibbs Free Energy= 0.133609 Sum of electronic and zero-point Energies= -2424.612385 Sum of electronic and thermal Energies= -2424.595763 Sum of electronic and thermal Enthalpies= -2424.594819 Sum of electronic and thermal Free Energies= -2424.656860 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.180 62.501 130.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.696 Rotational 0.889 2.981 33.547 Vibrational 120.402 56.539 53.333 Vibration 1 0.595 1.979 5.012 Vibration 2 0.598 1.969 4.187 Vibration 3 0.600 1.963 3.895 Vibration 4 0.610 1.929 3.043 Vibration 5 0.612 1.924 2.955 Vibration 6 0.612 1.921 2.915 Vibration 7 0.620 1.896 2.595 Vibration 8 0.623 1.886 2.494 Vibration 9 0.626 1.878 2.426 Vibration 10 0.639 1.836 2.109 Vibration 11 0.653 1.792 1.865 Vibration 12 0.671 1.737 1.628 Vibration 13 0.677 1.718 1.559 Vibration 14 0.684 1.699 1.494 Vibration 15 0.688 1.688 1.461 Vibration 16 0.696 1.664 1.390 Vibration 17 0.701 1.650 1.350 Vibration 18 0.719 1.599 1.220 Vibration 19 0.732 1.563 1.139 Vibration 20 0.739 1.542 1.096 Vibration 21 0.806 1.369 0.807 Vibration 22 0.846 1.271 0.682 Vibration 23 0.863 1.232 0.639 Vibration 24 0.864 1.229 0.635 Vibration 25 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.350063D-61 -61.455854 -141.507333 Total V=0 0.286248D+21 20.456742 47.103390 Vib (Bot) 0.251347D-76 -76.599726 -176.377387 Vib (Bot) 1 0.456420D+01 0.659365 1.518243 Vib (Bot) 2 0.299797D+01 0.476827 1.097934 Vib (Bot) 3 0.258021D+01 0.411655 0.947871 Vib (Bot) 4 0.165154D+01 0.217888 0.501706 Vib (Bot) 5 0.157538D+01 0.197387 0.454499 Vib (Bot) 6 0.154207D+01 0.188103 0.433123 Vib (Bot) 7 0.129541D+01 0.112407 0.258826 Vib (Bot) 8 0.122495D+01 0.088117 0.202897 Vib (Bot) 9 0.117925D+01 0.071605 0.164878 Vib (Bot) 10 0.982830D+00 -0.007522 -0.017320 Vib (Bot) 11 0.849119D+00 -0.071032 -0.163556 Vib (Bot) 12 0.730871D+00 -0.136159 -0.313518 Vib (Bot) 13 0.698582D+00 -0.155783 -0.358703 Vib (Bot) 14 0.668528D+00 -0.174880 -0.402677 Vib (Bot) 15 0.653684D+00 -0.184632 -0.425132 Vib (Bot) 16 0.622061D+00 -0.206167 -0.474717 Vib (Bot) 17 0.604572D+00 -0.218552 -0.503234 Vib (Bot) 18 0.549230D+00 -0.260246 -0.599239 Vib (Bot) 19 0.515862D+00 -0.287467 -0.661916 Vib (Bot) 20 0.498641D+00 -0.302212 -0.695869 Vib (Bot) 21 0.385235D+00 -0.414275 -0.953903 Vib (Bot) 22 0.337864D+00 -0.471258 -1.085112 Vib (Bot) 23 0.321266D+00 -0.493135 -1.135485 Vib (Bot) 24 0.320035D+00 -0.494803 -1.139325 Vib (Bot) 25 0.236888D+00 -0.625457 -1.440169 Vib (V=0) 0.205528D+06 5.312870 12.233336 Vib (V=0) 1 0.509150D+01 0.706846 1.627573 Vib (V=0) 2 0.353937D+01 0.548927 1.263950 Vib (V=0) 3 0.312821D+01 0.495296 1.140461 Vib (V=0) 4 0.222556D+01 0.347440 0.800011 Vib (V=0) 5 0.215283D+01 0.333009 0.766782 Vib (V=0) 6 0.212110D+01 0.326561 0.751935 Vib (V=0) 7 0.188855D+01 0.276129 0.635812 Vib (V=0) 8 0.182306D+01 0.260802 0.600518 Vib (V=0) 9 0.178087D+01 0.250632 0.577102 Vib (V=0) 10 0.160270D+01 0.204853 0.471692 Vib (V=0) 11 0.148539D+01 0.171842 0.395680 Vib (V=0) 12 0.138554D+01 0.141618 0.326087 Vib (V=0) 13 0.135908D+01 0.133245 0.306807 Vib (V=0) 14 0.133482D+01 0.125424 0.288799 Vib (V=0) 15 0.132298D+01 0.121554 0.279890 Vib (V=0) 16 0.129810D+01 0.113307 0.260900 Vib (V=0) 17 0.128454D+01 0.108749 0.250403 Vib (V=0) 18 0.124273D+01 0.094378 0.217313 Vib (V=0) 19 0.121841D+01 0.085794 0.197547 Vib (V=0) 20 0.120615D+01 0.081400 0.187430 Vib (V=0) 21 0.113119D+01 0.053537 0.123274 Vib (V=0) 22 0.110345D+01 0.042753 0.098442 Vib (V=0) 23 0.109432D+01 0.039143 0.090130 Vib (V=0) 24 0.109365D+01 0.038879 0.089522 Vib (V=0) 25 0.105328D+01 0.022543 0.051907 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.290978D+09 8.463860 19.488758 Rotational 0.478643D+07 6.680012 15.381296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 40 0.000127310 -0.000976414 -0.000283395 2 16 0.000024215 -0.000525552 -0.000941524 3 16 0.000301245 -0.000264603 -0.000047482 4 16 -0.000071040 -0.000231321 -0.000285818 5 16 -0.000081626 0.000497098 0.000000132 6 16 -0.000107298 0.000177972 0.000900424 7 6 0.000047138 -0.000021522 0.000214874 8 6 -0.000498209 0.000101906 -0.000141359 9 6 -0.000135706 0.000226898 0.000138032 10 6 0.000099643 0.000439994 -0.000361330 11 6 0.000550304 0.000258536 -0.000078655 12 6 0.000070781 -0.000050864 0.000096036 13 6 -0.000060565 0.000127032 0.000333554 14 6 -0.000165935 0.000047575 0.000502703 15 6 -0.000328677 0.000164417 -0.000482839 16 6 0.000330777 0.000306264 -0.000021604 17 1 -0.000175733 -0.000056961 -0.000205787 18 1 0.000082064 0.000071502 -0.000327582 19 1 0.000141595 -0.000114125 -0.000138839 20 1 0.000098817 -0.000160265 0.000173467 21 1 -0.000434257 -0.000193707 0.000072015 22 1 -0.000014571 0.000228614 0.000235605 23 1 -0.000003444 0.000224698 0.000019733 24 1 0.000032663 -0.000025539 -0.000054018 25 1 0.000183011 -0.000245348 0.000313612 26 1 -0.000012502 -0.000006284 0.000370045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000976414 RMS 0.000295050 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 --- 0.00027 0.00091 0.00304 0.00569 0.00702 Eigenvalues --- 0.00956 0.01018 0.01052 0.01078 0.01282 Eigenvalues --- 0.02009 0.02140 0.02756 0.02793 0.02801 Eigenvalues --- 0.02925 0.04266 0.04305 0.04327 0.04335 Eigenvalues --- 0.04434 0.04716 0.04992 0.05149 0.05882 Eigenvalues --- 0.05902 0.06103 0.06252 0.06813 0.09155 Eigenvalues --- 0.09863 0.10480 0.10754 0.11140 0.11527 Eigenvalues --- 0.15760 0.15808 0.15915 0.15972 0.19574 Eigenvalues --- 0.20429 0.20673 0.20732 0.21148 0.21545 Eigenvalues --- 0.21755 0.22161 0.22328 0.23963 0.24175 Eigenvalues --- 0.29104 0.30712 0.31278 0.32515 0.40978 Eigenvalues --- 0.41353 0.41948 0.42643 0.70385 0.71101 Eigenvalues --- 0.71563 0.71845 1.05382 1.05582 1.05699 Eigenvalues --- 1.05835 1.16220 1.16274 1.16827 1.16961 Eigenvalues --- 1.18295 1.18333 Quadratic step=6.533D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.003D-03. Angle between NR and scaled steps= 13.44 degrees. Angle between quadratic step and forces= 70.91 degrees. Linear search not attempted -- first point. B after Tr= 0.000001 -0.002612 -0.014054 Rot= 0.999997 -0.001398 -0.002054 0.000327 Ang= -0.29 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.57554 0.00013 0.00000 -0.00325 -0.00326 -1.57880 Y1 0.09416 -0.00098 0.00000 -0.00118 -0.00271 0.09145 Z1 -0.02088 -0.00028 0.00000 0.00011 -0.00719 -0.02807 X2 1.22479 0.00002 0.00000 0.00954 0.02468 1.24947 Y2 -0.92724 -0.00053 0.00000 -0.03784 -0.05201 -0.97925 Z2 3.87188 -0.00094 0.00000 -0.02600 -0.04787 3.82400 X3 4.56362 0.00030 0.00000 0.02098 0.03391 4.59753 Y3 0.88079 -0.00026 0.00000 -0.04956 -0.06361 0.81718 Z3 3.03289 -0.00005 0.00000 -0.00850 -0.03910 2.99379 X4 6.17007 -0.00007 0.00000 0.00547 0.00525 6.17532 Y4 -1.21885 -0.00023 0.00000 -0.00588 -0.01293 -1.23178 Z4 0.20454 -0.00029 0.00000 -0.04782 -0.09067 0.11387 X5 4.62461 -0.00008 0.00000 -0.02108 -0.03427 4.59034 Y5 -0.13219 0.00050 0.00000 0.04617 0.04950 -0.08269 Z5 -3.17036 0.00000 0.00000 -0.01903 -0.05219 -3.22255 X6 1.22120 -0.00011 0.00000 -0.00836 -0.02391 1.19729 Y6 -1.99361 0.00018 0.00000 0.02018 0.02649 -1.96712 Z6 -3.46296 0.00090 0.00000 -0.00448 -0.02899 -3.49196 X7 -0.92624 0.00005 0.00000 -0.04410 -0.03475 -0.96098 Y7 4.61515 -0.00002 0.00000 -0.00121 -0.00750 4.60765 Z7 1.51483 0.00021 0.00000 0.02049 0.02330 1.53813 X8 -3.52921 -0.00050 0.00000 -0.03182 -0.02531 -3.55453 Y8 4.33356 0.00010 0.00000 -0.00513 -0.00791 4.32564 Z8 0.91469 -0.00014 0.00000 -0.03416 -0.02150 0.89319 X9 -3.73097 -0.00014 0.00000 0.02426 0.01956 -3.71141 Y9 3.96777 0.00023 0.00000 -0.00007 0.00472 3.97249 Z9 -1.75238 0.00014 0.00000 -0.03889 -0.02660 -1.77898 X10 -1.25252 0.00010 0.00000 0.04580 0.03708 -1.21544 Y10 4.01549 0.00044 0.00000 0.00796 0.01388 4.02937 Z10 -2.78533 -0.00036 0.00000 0.01214 0.01433 -2.77100 X11 0.47814 0.00055 0.00000 0.00306 0.00302 0.48116 Y11 4.41488 0.00026 0.00000 0.00803 0.00710 4.42197 Z11 -0.76607 -0.00008 0.00000 0.04836 0.04470 -0.72137 X12 -2.96519 0.00007 0.00000 0.00443 0.00382 -2.96137 Y12 -4.47205 -0.00005 0.00000 0.01197 0.00972 -4.46233 Z12 0.51052 0.00010 0.00000 0.05043 0.03607 0.54659 X13 -3.99514 -0.00006 0.00000 -0.01385 -0.00512 -4.00026 Y13 -3.10334 0.00013 0.00000 0.03142 0.02411 -3.07923 Z13 2.58128 0.00033 0.00000 0.02958 0.02338 2.60466 X14 -5.77290 -0.00017 0.00000 -0.01512 -0.00932 -5.78222 Y14 -1.33180 0.00005 0.00000 0.01214 0.00877 -1.32303 Z14 1.61269 0.00050 0.00000 -0.00071 0.00530 1.61800 X15 -5.87071 -0.00033 0.00000 0.00384 -0.00155 -5.87226 Y15 -1.63848 0.00016 0.00000 -0.01520 -0.01103 -1.64951 Z15 -1.06126 -0.00048 0.00000 0.00126 0.00670 -1.05457 X16 -4.14046 0.00033 0.00000 0.01704 0.00770 -4.13276 Y16 -3.58174 0.00031 0.00000 -0.01544 -0.01059 -3.59234 Z16 -1.73794 -0.00002 0.00000 0.03321 0.02606 -1.71188 X17 -0.13256 -0.00018 0.00000 -0.08297 -0.06566 -0.19822 Y17 4.87580 -0.00006 0.00000 -0.00453 -0.01662 4.85918 Z17 3.39621 -0.00021 0.00000 0.03680 0.03720 3.43341 X18 -5.09190 0.00008 0.00000 -0.06048 -0.04858 -5.14049 Y18 4.38411 0.00007 0.00000 -0.00473 -0.01013 4.37398 Z18 2.25321 -0.00033 0.00000 -0.06906 -0.04973 2.20348 X19 -5.47939 0.00014 0.00000 0.04816 0.03882 -5.44057 Y19 3.70897 -0.00011 0.00000 -0.00893 0.00002 3.70899 Z19 -2.80400 -0.00014 0.00000 -0.07670 -0.05806 -2.86206 X20 -0.75578 0.00010 0.00000 0.08889 0.07191 -0.68387 Y20 3.75306 -0.00016 0.00000 0.00489 0.01596 3.76902 Z20 -4.76538 0.00017 0.00000 0.02370 0.02295 -4.74244 X21 2.52336 -0.00043 0.00000 0.00513 0.00464 2.52800 Y21 4.52994 -0.00019 0.00000 0.00805 0.00614 4.53608 Z21 -0.93366 0.00007 0.00000 0.09054 0.07879 -0.85487 X22 -1.48872 -0.00001 0.00000 0.01262 0.01160 -1.47712 Y22 -5.90231 0.00023 0.00000 0.02293 0.01936 -5.88295 Z22 0.61494 0.00024 0.00000 0.07783 0.05340 0.66834 X23 -3.48979 -0.00000 0.00000 -0.02316 -0.00642 -3.49620 Y23 -3.35035 0.00022 0.00000 0.05929 0.04611 -3.30424 Z23 4.56155 0.00002 0.00000 0.03528 0.02640 4.58796 X24 -6.88414 0.00003 0.00000 -0.02697 -0.01582 -6.89996 Y24 -0.00325 -0.00003 0.00000 0.01960 0.01391 0.01067 Z24 2.72209 -0.00005 0.00000 -0.02230 -0.00794 2.71415 X25 -7.06271 0.00018 0.00000 0.00885 -0.00125 -7.06396 Y25 -0.57958 -0.00025 0.00000 -0.03215 -0.02354 -0.60312 Z25 -2.36133 0.00031 0.00000 -0.01569 -0.00244 -2.36378 X26 -3.75421 -0.00001 0.00000 0.03081 0.01321 -3.74100 Y26 -4.24179 -0.00001 0.00000 -0.03710 -0.02719 -4.26898 Z26 -3.65056 0.00037 0.00000 0.04439 0.03372 -3.61684 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.090667 0.001800 NO RMS Displacement 0.031687 0.001200 NO Predicted change in Energy=-1.690966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.337969D+01 0.859031D+01 0.286542D+02 x -0.324069D+01 -0.823702D+01 -0.274757D+02 y 0.947954D+00 0.240946D+01 0.803709D+01 z -0.146867D+00 -0.373299D+00 -0.124519D+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 0.361819D+03 0.536160D+02 0.596559D+02 aniso 0.889622D+02 0.131828D+02 0.146679D+02 xx 0.415126D+03 0.615153D+02 0.684450D+02 yx 0.362036D+01 0.536482D+00 0.596916D+00 yy 0.314194D+03 0.465588D+02 0.518037D+02 zx -0.459107D+00 -0.680327D-01 -0.756966D-01 zy 0.733271D+01 0.108660D+01 0.120900D+01 zz 0.356136D+03 0.527739D+02 0.587189D+02 ---------------------------------------------------------------------- Dipole orientation: 40 -0.05465962 -0.35071902 1.53805914 16 3.49944316 -1.59261167 -1.60275072 16 3.33283700 1.24081647 -4.26068816 16 0.09276447 0.55886045 -6.26707830 16 -2.89775002 2.06821297 -4.33372235 16 -3.83371764 -0.51497003 -1.57966827 6 2.71424018 3.55025654 2.11680159 6 1.95863353 2.72827541 4.55982035 6 -0.70942232 3.08391684 4.76658432 6 -1.59033165 4.11430560 2.44833500 6 0.52530966 4.40107758 0.81312694 6 -0.88289462 -5.08115168 1.56671126 6 1.44758476 -4.69542556 2.84822481 6 0.94797563 -3.29776413 5.09184903 6 -1.70603483 -2.85670899 5.21582240 6 -2.83415183 -3.96385899 3.04107540 1 4.62231579 3.48492643 1.34712037 1 3.19570100 1.95985965 6.01425942 1 -1.85838630 2.64977480 6.41620879 1 -3.54347499 4.56850619 1.98445655 1 0.47629596 5.12874037 -1.10842819 1 -1.12764679 -6.00793284 -0.25473745 1 3.29656964 -5.33546164 2.20831449 1 2.34218963 -2.70209300 6.48182345 1 -2.70114692 -1.85540551 6.71230256 1 -4.83871340 -3.92455609 2.56869636 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.337969D+01 0.859031D+01 0.286542D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.337969D+01 0.859031D+01 0.286542D+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 0.361819D+03 0.536160D+02 0.596559D+02 aniso 0.889622D+02 0.131828D+02 0.146679D+02 xx 0.356908D+03 0.528883D+02 0.588461D+02 yx -0.400847D+01 -0.593994D+00 -0.660907D+00 yy 0.323639D+03 0.479584D+02 0.533609D+02 zx -0.413305D+01 -0.612454D+00 -0.681447D+00 zy -0.305881D+02 -0.453268D+01 -0.504329D+01 zz 0.404910D+03 0.600014D+02 0.667606D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-6-1\Freq\RMN15L\def2TZVPP\C10H10S5Zr1\RZEPA\11-Feb-2026\0 \\# freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\\FULYIU\\ 0,1\Zr,-0.833738,0.049828,-0.011048\S,0.64813,-0.490674,2.04891\S,2.41 4966,0.466095,1.604937\S,3.265061,-0.644986,0.108237\S,2.447236,-0.069 954,-1.67768\S,0.64623,-1.054974,-1.832522\C,-0.490144,2.442234,0.8016 14\C,-1.867578,2.293219,0.484033\C,-1.974345,2.099652,-0.927318\C,-0.6 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THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 256 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 256 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 256 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 437 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 437 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 437 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 768 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 3081 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 234 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 78 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 256686 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 256686 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 256686 length 256686 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 256686 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 512656 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 770058 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 716 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 512656 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 256686 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 256686 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 256686 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 256686 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 512656 to matrix element file. No 2e integrals to process. Job cpu time: 1 days 6 hours 42 minutes 33.2 seconds. Elapsed time: 0 days 0 hours 14 minutes 33.0 seconds. File lengths (MBytes): RWF= 1464 Int= 0 D2E= 0 Chk= 56 Scr= 16 Normal termination of Gaussian 16 at Wed Feb 11 12:42:10 2026.